 

          **************************************************************
          *                                                            *
          *        ****   *****   *****   *    *  *    *  *****        *
          *       *    *  *    *  *    *  *   *   *   *   *    *       *
          *       *       *    *  *    *  *  *    *  *    *    *       *
          *        ****   *****   *****   * *     * *     *****        *
          *            *  *       *  *    ** *    ** *    *  *         *
          *       *    *  *       *   *   *   *   *   *   *   *        *
          *        ****   *       *    *  *    *  *    *  *    *       *
          *                                                            *
          *------------------------------------------------------------*
          *       KKRSCF  VERSION  9.4            (C) 2025  H. Ebert   *
          **************************************************************


          programm execution  on    02/12/2025    at   11:34:08

          Git branch       : master
          Git hash         : 9e5eee7256b90a8d37175e0bc6d09ce97d04d4a2
          Date of commit   : Sat Jul 12 11:49:13 2025 +0200
          Files changed as compared to commit (hash above): gitstamp.f gitstamp.sh 
          Compiled on      : Linux login01 5.14.21-150500.55.65_13.0.73-cray_shasta_c_64k GNU/Linux
          Date of compile  : Mon Nov 17 07:54:41 UTC 2025"   //

          MPI calculation with NPROCS = 144

          input file       : SCF.inp


 *******************************************************************************
                                 <GETLRECREAL>
 *******************************************************************************

          record length parameter for REAL's   LRECREAL8 =  8
          a double precision real*8 is stored in 8 Bytes              



 *******************************************************************************
                                    <POTRD2>
 *******************************************************************************


          system dimension: 3D        
          system type:      BULK                          
          SCF status:       START     



 *******************************************************************************
                               <INIT_MOD_LATTICE>
 *******************************************************************************

          initialize the module <MOD_LATTICE> according to SYSDIM = 3D

          set up basis vectors for reciprocal space 


          real space Bravais lattice: cubic       primitive      m3m    O_h 

          primitive vectors for real space Bravais lattice

            (   1.00000,   0.00000,   0.00000 )
            (   0.00000,   1.00000,   0.00000 )
            (   0.00000,  -0.00000,   1.00000 )

          basis vectors in units of a

            (   0.00000,   0.00000,   0.00000 )
            (   0.50000,   0.50000,   0.50000 )

          primitive vectors of reciprocal space Bravais lattice
                 in units of 2*pi/a

            (   1.00000,   0.00000,  -0.00000 )
            (  -0.00000,   1.00000,   0.00000 )
            (   0.00000,   0.00000,   1.00000 )


 *******************************************************************************
                                   <SYMINIT>
 *******************************************************************************

          set up possible symmetry operations for the 
          real space Bravais lattice: cubic       primitive      m3m    O_h 

          crystal system   7     CUB

          symmetry operations to scan       NSYM  48
          maximum possible symmetry operations    48

           T T T T T T T T T T T T T T T T T T T T T T T T
           T T T T T T T T T T T T T T T T T T T T T T T T


 *******************************************************************************
                                  <SYMLATTICE>
 *******************************************************************************

          find out symmetry properties of the lattice


          crystal system accepted symmetry operations      48
          accepted symmetry operations   NSYMACCEPTED      16
          operations NSYM (loops)        NSYM              48
          operations NSYM w/o INV        NSYM_WO_INV       24


       I    Euler angles  INV SYMBOL TIM     shift  ->DQ     Q' 
       1     0    0    0       E           0.00  0.00  0.00   1   2
       2     0  180  180       C2x    T    0.00  0.00  0.00   1   2
       3     0  180    0       C2y    T    0.00  0.00  0.00   1   2
       4     0    0  180       C2z         0.00  0.00  0.00   1   2
      15     0    0   90       C+4z        0.00  0.00  0.00   1   2
      18     0    0  270       C-4z        0.00  0.00  0.00   1   2
      19     0  180   90       C2a    T    0.00  0.00  0.00   1   2
      20     0  180  270       C2b    T    0.00  0.00  0.00   1   2
      25     0    0    0   I   I           0.00  0.00  0.00   1   2
      26     0  180  180   I   sx     T    0.00  0.00  0.00   1   2
      27     0  180    0   I   sy     T    0.00  0.00  0.00   1   2
      28     0    0  180   I   sz          0.00  0.00  0.00   1   2
      39     0    0   90   I   S-4z        0.00  0.00  0.00   1   2
      42     0    0  270   I   S+4z        0.00  0.00  0.00   1   2
      43     0  180   90   I   sda    T    0.00  0.00  0.00   1   2
      44     0  180  270   I   sdb    T    0.00  0.00  0.00   1   2

          the detected  16 symmetry operations form a group


          BZ-wedges to be treated  NWEDGE   3
          created by operations  
           1  E       5  C+31    9  C-31


 *******************************************************************************
                                    <SYMROT>
 *******************************************************************************

          set up of rotation matrices  DROT  for IREL = 3

          CHECK of rotation matrices   DROT  for COMPLEX spherical harmonics
          comparison of analytical and numerical results
          out of  6144 elements     0 deviate more than TOL =   1.0E-08
          maximum deviation found:    2.0E-10



 *******************************************************************************
                                  <INIT_RADII>
 *******************************************************************************


     for atom Al          Z =  13

     Level  Energy        Occ. Val.      R**2          R
      1S  -1.1067001E+02   2    1   1.9597923E-02   1.2061615E-01
      2S  -8.0150597E+00   2    1   4.7473737E-01   6.2891542E-01
      2P* -5.2596133E+00   2    1   4.6279780E-01   6.0284218E-01
      2P  -5.2271710E+00   4    1   4.6612846E-01   6.0510359E-01
      3S  -6.6941520E-01   2    1   7.9267224E+00   2.5884733E+00
      3P* -3.1944812E-01   1    1   1.7837142E+01   3.8165238E+00

     for atom Ti          Z =  22

     Level  Energy        Occ. Val.      R**2          R
      1S  -3.5693682E+02   2    1   6.5381886E-03   6.9728272E-02
      2S  -3.9435692E+01   2    1   1.2557313E-01   3.2574566E-01
      2P* -3.2993201E+01   2    1   1.0285514E-01   2.8852611E-01
      2P  -3.2570133E+01   4    1   1.0464995E-01   2.9122935E-01
      3S  -4.6666401E+00   2    1   1.1756205E+00   1.0087496E+00
      3P* -2.9735610E+00   2    1   1.3810214E+00   1.0814602E+00
      3P  -2.9246142E+00   4    1   1.4026033E+00   1.0898926E+00
      4S  -4.2981476E-01   2    1   1.6000585E+01   3.6981462E+00
      3D* -4.1744951E-01   2    1   3.6184666E+00   1.6178217E+00

     for atom V           Z =  23

     Level  Energy        Occ. Val.      R**2          R
      1S  -3.9331336E+02   2    1   5.9583731E-03   6.6565760E-02
      2S  -4.4255103E+01   2    1   1.1289063E-01   3.0893482E-01
      2P* -3.7381027E+01   2    1   9.1705549E-02   2.7259107E-01
      2P  -3.6860682E+01   4    1   9.3449580E-02   2.7537684E-01
      3S  -5.2231328E+00   2    1   1.0432408E+00   9.5022995E-01
      3P* -3.3628252E+00   2    1   1.2090641E+00   1.0118589E+00
      3P  -3.3010384E+00   4    1   1.2298809E+00   1.0205453E+00
      4S  -4.5217194E-01   2    1   1.4600991E+01   3.5283506E+00
      3D* -4.8732591E-01   3    1   2.8750703E+00   1.4479105E+00

     for atom Cr          Z =  24

     Level  Energy        Occ. Val.      R**2          R
      1S  -4.3121249E+02   2    1   5.4509206E-03   6.3668464E-02
      2S  -4.9006561E+01   2    1   1.0200737E-01   2.9372266E-01
      2P* -4.1700082E+01   2    1   8.2243257E-02   2.5826350E-01
      2P  -4.1066161E+01   4    1   8.3943801E-02   2.6113482E-01
      3S  -5.5156136E+00   2    1   9.4372307E-01   9.0320055E-01
      3P* -3.4921181E+00   2    1   1.0911079E+00   9.6003914E-01
      3P  -3.4165701E+00   4    1   1.1124566E+00   9.6936564E-01
      4S  -4.2673033E-01   1    1   1.5675007E+01   3.6487895E+00
      3D* -3.3904633E-01   4    1   3.5626460E+00   1.5449697E+00
      3D  -3.3334567E-01   1    1   3.6441033E+00   1.5598528E+00

          K_SET_RMT =  4     use atomic Hartree potential            
          K_SET_RWS =  1     RWS = x * RMT                           


                   muffin tin and Wigner-Seitz radii

                   IM    RMT               RWS     final setting in  <INIT_RADII>
                    1  2.49099102334535  2.83218586418056
                    2  2.54140241698025  2.88950218331152


 *******************************************************************************
                                 <POTRDSPR>
 *******************************************************************************

          POTFMTINP =  7

 SCF-start data created by xband  Tue Nov 25 10:05:49 CET 2025                   

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45128   2.49099    721   2.83219   0.020634110
           2    714   2.50040   2.54140    721   2.88950   0.020661937

          Bravais lattice:                cubic       primitive    
          lattice constant  ALAT               5.81091
          number of sites   NQ                       2
          average Wigner-Seitz radius          2.86113




 *******************************************************************************
 *******************************************************************************
                              <OPTIMIZE_BASIS_3D>
 *******************************************************************************
 *******************************************************************************


          no changes done on basis vectors
          largest distance between basis sites:   0.86603 a.u.


                   spin-polarized calculation

                   SELFENERGY applied:NONE      


   number of lattice sites (NQ):   2

   site NL mesh MGAM MTET MPHI   RWS  CPA NOQ IT ELMT VAL CONC QREP SYMG eq.sit.
     1   4   1     0    0    0 2.8322  1   4                     1    1   1
                                               1 Al     3 0.47
                                               2 Ti     4 0.05
                                               3 V      5 0.20
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8895  1   4                     2    1   2
                                               5 Al     3 0.03
                                               6 Ti     4 0.45
                                               7 V      5 0.30
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

   KMROT:     0   no M-rotation          MOMENTS_ROTATED:  F
   QMVEC:   0.000  0.000  0.000



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4910  2.8322   1  0.475   1
     2  Ti_1    4   4  18   1   2.4910  2.8322   1  0.049   1
     3  V_1     4   5  18   1   2.4910  2.8322   1  0.202   1
     4  Cr_1    4   6  18   1   2.4910  2.8322   1  0.274   1
     5  Al_2    4   3  10   2   2.5414  2.8895   1  0.025   2
     6  Ti_2    4   4  18   2   2.5414  2.8895   1  0.451   2
     7  V_2     4   5  18   2   2.5414  2.8895   1  0.298   2
     8  Cr_2    4   6  18   2   2.5414  2.8895   1  0.226   2




 mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmm

          FULLY relativistic calculation 

          the  BREIT interaction  will be ignored

          the  ORBITAL POLARISATION  will be ignored

          solver for     spherical Dirac equation: BS           TOL = 2.0E-08

          solver for spherical equation:     BS        


          SWS =  2.861131     ALAT =  5.810907

          NQ =  2     NL =  4     NLM =  16   NQ*NLM =  32
                      NK =  7     NKM =  32     NKKR =  64     NLIN =  56

          POTFMTINP = 7     POTFMTOUT = 9
          RDTAU     = F
          WRTAU     = F
          PLOTPOT   = F     PLOTRHO   = F     PLOTSFN   = F
          PLOT2DPOT = F     PLOT2DRHO = F
          IPRINT    = 0     ITEST     = 0     WRMAT     = F
          INITELOOP = T     RUNELOOP  = T     SPLITSS   = F
          adjusted          BRAVAIS   = F
          symmetrized       BASIS     = F
          optimized         BASIS     = T
          NO_SYM for        HOST      = F     CLU       = F     LINRESP   = F
          symmetrize        MSS       = T     TAU       = F
                            RHO       = T     POT       = F
          LLOYD      = F
          GF_CONV_RH = F
          NONMAG     = F
          FULLPOT    = F
          FULLCHARGE = F

          TASK       = SCF       

          SYSDIM     = 3D        
          SYSTYPE    = BULK                          
          SUBSYSTEM  = BULK                          
          KKRMODE    = STANDARD-KKR                  

 eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee

          energy path:  ARC IN COMPLEX PLANE                    
          energies  :          32
          E_min     :   -0.200000
          E_Fermi will be searched
  

 *******************************************************************************
                                   <STRINIT>
 *******************************************************************************

          parameters for calculation of structure constants:

          primitive vectors for Bravais lattice

            (   1.00000,   0.00000,   0.00000 )
            (   0.00000,   1.00000,   0.00000 )
            (   0.00000,  -0.00000,   1.00000 )

          basis vectors in units of a

            (   0.00000,   0.00000,   0.00000 )
            (   0.50000,   0.50000,   0.50000 )

          primitive vectors of reciprocal space
                 in units of 2*pi/a

            (   1.00000,   0.00000,  -0.00000 )
            (  -0.00000,   1.00000,   0.00000 )
            (   0.00000,   0.00000,   1.00000 )

          number of inequivalent QQP-block-matrices  NQQP_STR     =       3
          reduced number of inequiv. block-matrices  NQQP_STR_RED =       2



          RMAX  =    3.8287          GMAX  =    2.8715
          RMAX1 =    0.8660          GMAX1 =    1.0000
          RA    =    4.6956          GA    =    2.8715

          NUMR  =        11          NUMG  =         7
          NRDL  =       293          NGRL  =       275

          for LMAX = 3   388 non-zero GAUNTS tabulated


 *******************************************************************************
            array sizes for calculation of structure constants
 *******************************************************************************
                                          used              available
          G-vectors table       NGRL       275        NGRLMAX     729
          R-vectors table       NRDL       293        NRDLMAX    2197
          R-vectors (max.)      SMAX       251        NSDL        251
          R-vectors (min.)      SMAX       208
          l-max + 1             NL           4        NLMAX         4
          sites                 NQ_STR       2        NQMAX         2
          q-q'-blocks           NQQP_STR     3        LIMIT         3
          auxilary array        R123MAX      4
          auxilary array        G123MAX      3
          Davis eq. (13)        J13MAX     113        LIMIT       300
          Davis eq. (22)        J22MAX      30        LIMIT       150
          Gaunts                LRGNT12    136
          Gaunts                LRGNT123   388
          Ewald parameter       ETA       0.24
 *******************************************************************************


          <INIT_MOD_STR>: section 1 of module MOD_STR initialized
          allocated        1621  integers        285774  reals (incl. complex)
          corresp. to         0  Mbytes               2  Mbytes


 ttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttt

          parameters for k-space integration:
          NWEDGE:   3  wedges:  1  5  9
          regular k-mesh used for point sampling

          k-vectors to start  NKPTS0            240000
          k-vectors full BZ   NKTAB_FULL_BZ     238328
          mesh parameters     NBGL                62   62   62
          k-vectors created   NKTAB              16896
          array size (NKTABMAX)                  21600


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

          parameters for CPA-iteration:
          algorithm                        MILLS - m
          start iteration by               ATA      

          max. number of CPA iterations           20
          CPA - tolerance             0.000000100000
  

 fffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff

          FILES:

          potential :  ( 4) AlTiVCr_eta0.9.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.9.pot_new
          XC-pot    :  VWN       
          SCF-alg   :  BROYDEN2  
          SCF-niter :        2000
          SCF-mix   :          0.0500000000
          SCF-tol   :          0.0000010000
          BREIT-int :    F
          OP-scheme :  NONE      
          FULLPOT   :    F
          LLOYD     :    F
          NFCOR     :    F
          TETDEPPOT :    F


 *******************************************************************************
                                  <SCFMAD3D>
 *******************************************************************************

          set up Madelung matrix for 3D-bulk calculations

          NLVMAD =   2     NLMVMAD =   4
          NLQMAD =   2     NLMQMAD =   4



 *******************************************************************************
                                <SCFMAD3D_SMAT>
 *******************************************************************************

          calculate Madelung potential matrices 

          relative tolerance imposed   1.0E-12


          primitive vectors for Bravais lattice

            (   1.00000,   0.00000,   0.00000 )
            (   0.00000,   1.00000,   0.00000 )
            (   0.00000,  -0.00000,   1.00000 )

          basis vectors in units of a

            (   0.00000,   0.00000,   0.00000 )
            (   0.50000,   0.50000,   0.50000 )

          primitive vectors of reciprocal space
                 in units of 2*pi/a

            (   1.08127,   0.00000,  -0.00000 )
            (  -0.00000,   1.08127,   0.00000 )
            (   0.00000,   0.00000,   1.08127 )

          summations converged after   1 updates for

          lattice constant    ALAT:   5.810907414880190
          RMAX:  23.24363     GMAX:   4.90457
          NUMR:        11     NUMG:        11



 *******************************************************************************
                                 <SCFMAD_SETUP>
 *******************************************************************************

          for ASA  NO  dipole moments expected from AVMAD

          angular momentum parameters reset to:

          NLVMAD =   1     NLMVMAD =   1
          NLQMAD =   1     NLMQMAD =   1



 *******************************************************************************
                                  <SCFINITPOT>
           setting up a starting potential and fixing the Fermi energy
 *******************************************************************************


     for atom Al_1        Z =  13

     Level  Energy        Occ. Val.      R**2          R
      1S  -1.1067001E+02   2    1   1.9597923E-02   1.2061615E-01
      2S  -8.0150597E+00   2    1   4.7473737E-01   6.2891542E-01
      2P* -5.2596133E+00   2    1   4.6279780E-01   6.0284218E-01
      2P  -5.2271710E+00   4    1   4.6612846E-01   6.0510359E-01
      3S  -6.6941520E-01   2    1   7.9267224E+00   2.5884733E+00
      3P* -3.1944812E-01   1    1   1.7837142E+01   3.8165238E+00

     for atom Ti_1        Z =  22

     Level  Energy        Occ. Val.      R**2          R
      1S  -3.5693682E+02   2    1   6.5381886E-03   6.9728272E-02
      2S  -3.9435692E+01   2    1   1.2557313E-01   3.2574566E-01
      2P* -3.2993201E+01   2    1   1.0285514E-01   2.8852611E-01
      2P  -3.2570133E+01   4    1   1.0464995E-01   2.9122935E-01
      3S  -4.6666401E+00   2    1   1.1756205E+00   1.0087496E+00
      3P* -2.9735610E+00   2    1   1.3810214E+00   1.0814602E+00
      3P  -2.9246142E+00   4    1   1.4026033E+00   1.0898926E+00
      4S  -4.2981476E-01   2    1   1.6000585E+01   3.6981462E+00
      3D* -4.1744951E-01   2    1   3.6184666E+00   1.6178217E+00

     for atom V_1         Z =  23

     Level  Energy        Occ. Val.      R**2          R
      1S  -3.9331336E+02   2    1   5.9583731E-03   6.6565760E-02
      2S  -4.4255103E+01   2    1   1.1289063E-01   3.0893482E-01
      2P* -3.7381027E+01   2    1   9.1705549E-02   2.7259107E-01
      2P  -3.6860682E+01   4    1   9.3449580E-02   2.7537684E-01
      3S  -5.2231328E+00   2    1   1.0432408E+00   9.5022995E-01
      3P* -3.3628252E+00   2    1   1.2090641E+00   1.0118589E+00
      3P  -3.3010384E+00   4    1   1.2298809E+00   1.0205453E+00
      4S  -4.5217194E-01   2    1   1.4600991E+01   3.5283506E+00
      3D* -4.8732591E-01   3    1   2.8750703E+00   1.4479105E+00

     for atom Cr_1        Z =  24

     Level  Energy        Occ. Val.      R**2          R
      1S  -4.3121249E+02   2    1   5.4509206E-03   6.3668464E-02
      2S  -4.9006561E+01   2    1   1.0200737E-01   2.9372266E-01
      2P* -4.1700082E+01   2    1   8.2243257E-02   2.5826350E-01
      2P  -4.1066161E+01   4    1   8.3943801E-02   2.6113482E-01
      3S  -5.5156136E+00   2    1   9.4372307E-01   9.0320055E-01
      3P* -3.4921181E+00   2    1   1.0911079E+00   9.6003914E-01
      3P  -3.4165701E+00   4    1   1.1124566E+00   9.6936564E-01
      4S  -4.2673033E-01   1    1   1.5675007E+01   3.6487895E+00
      3D* -3.3904633E-01   4    1   3.5626460E+00   1.5449697E+00
      3D  -3.3334567E-01   1    1   3.6441033E+00   1.5598528E+00

 *******************************************************************************
                                  <SCFINITRHO>
 *******************************************************************************

          initializing charge density  

     charge and spin moment from input and Mattheiss construction

                             Z-Q_el     Q(corr)      m_spin
     type  1 Al_1     :     -0.0515     -0.0035      0.0000
     type  2 Ti_1     :      0.2098      0.2577      0.0000
     type  3 V_1      :      0.1140      0.1619      0.0000
     type  4 Cr_1     :     -0.2032     -0.1553      0.6000
     type  5 Al_2     :     -0.1823     -0.1344      0.0000
     type  6 Ti_2     :      0.0784      0.1264      0.0000
     type  7 V_2      :     -0.0193      0.0286      0.0000
     type  8 Cr_2     :     -0.3279     -0.2800      0.6000
     sum              :     -0.0959      0.0000      0.3000

     QION will be scaled by         1.0000

     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.00355   0.00355   0.00000    1  -0.00118   0.00083
       2   721  22  21.74225  -0.25775  -0.00000    1  -0.00118   0.00083
       3   721  23  22.83808  -0.16192  -0.00000    1  -0.00118   0.00083
       4   721  24  24.15526   0.15526   0.00000    1  -0.00118   0.00083
       5   721  13  13.13438   0.13438  -0.00000    2   0.00118  -0.00083
       6   721  22  21.87361  -0.12639   0.00000    2   0.00118  -0.00083
       7   721  23  22.97139  -0.02861  -0.00000    2   0.00118  -0.00083
       8   721  24  24.28000   0.28000   0.00000    2   0.00118  -0.00083

 *******************************************************************************
          start potential set up using Mattheiss construction for  RHO
                    the corresponding ionicity has been used
 *******************************************************************************


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722479
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.662

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.289827     2     2    core     -
          Al     1  13   2  s  1/2      -6.645387     2     4    core     -
          Al     1  13   2  p  1/2      -3.890541
          Al     1  13   2  p  3/2      -3.858265     6    10    core     -

          Ti     2  22   1  s  1/2    -355.711152     2     2    core     -
          Ti     2  22   2  s  1/2     -38.205177     2     4    core     -
          Ti     2  22   2  p  1/2     -31.762663
          Ti     2  22   2  p  3/2     -31.339579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.467217     2    12    core     -
          Ti     2  22   3  p  1/2      -1.786073
          Ti     2  22   3  p  3/2      -1.738278     6    18    core     -

          V      3  23   1  s  1/2    -392.061646     2     2    core     -
          V      3  23   2  s  1/2     -42.997593     2     4    core     -
          V      3  23   2  p  1/2     -36.123687
          V      3  23   2  p  3/2     -35.603306     6    10    core     -
          V      3  23   3  s  1/2      -3.987354     2    12    core     -
          V      3  23   3  p  1/2      -2.135960
          V      3  23   3  p  3/2      -2.075178     6    18    core     -

          Cr     4  24   1  s  1/2    -429.801633     2     2    core     -
          Cr     4  24   2  s  1/2     -47.589348     2     4    core     -
          Cr     4  24   2  p  1/2     -40.283173
          Cr     4  24   2  p  3/2     -39.649203     6    10    core     -
          Cr     4  24   3  s  1/2      -4.114394     2    12    core     -
          Cr     4  24   3  p  1/2      -2.098631
          Cr     4  24   3  p  3/2      -2.024077     6    18    core     -

          Al     5  13   1  s  1/2    -109.216782     2     2    core     -
          Al     5  13   2  s  1/2      -6.571037     2     4    core     -
          Al     5  13   2  p  1/2      -3.816203
          Al     5  13   2  p  3/2      -3.783916     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638413     2     2    core     -
          Ti     6  22   2  s  1/2     -38.132069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.689627
          Ti     6  22   2  p  3/2     -31.266538     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391087     2    12    core     -
          Ti     6  22   3  p  1/2      -1.709638
          Ti     6  22   3  p  3/2      -1.661812     6    18    core     -

          V      7  23   1  s  1/2    -391.987632     2     2    core     -
          V      7  23   2  s  1/2     -42.923253     2     4    core     -
          V      7  23   2  p  1/2     -36.049413
          V      7  23   2  p  3/2     -35.529027     6    10    core     -
          V      7  23   3  s  1/2      -3.910297     2    12    core     -
          V      7  23   3  p  1/2      -2.058546
          V      7  23   3  p  3/2      -1.997719     6    18    core     -

          Cr     8  24   1  s  1/2    -429.733563     2     2    core     -
          Cr     8  24   2  s  1/2     -47.520981     2     4    core     -
          Cr     8  24   2  p  1/2     -40.214869
          Cr     8  24   2  p  3/2     -39.580893     6    10    core     -
          Cr     8  24   3  s  1/2      -4.043592     2    12    core     -
          Cr     8  24   3  p  1/2      -2.027433
          Cr     8  24   3  p  3/2      -1.952825     6    18    core     -



 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.757893 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.9_SCF_SCF_SCFSTART.dos
 *******************************************************************************


 *******************************************************************************
                            BROYDEN - mixing scheme

          broyden's method # 2 used
          iterationdepth to accumulate the jacobian:   40
          broyden used after   0 iteration different mix

          straight mixing factor used:       0.0500000
          parameter for broyden-update:      0.0500000
 *******************************************************************************



 *******************************************************************************
                                 <THERMAL_INIT>
 *******************************************************************************


     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

     NVIBFLU  =     1      NT      =     8
     NVT      =     8      NVTMAX  =     8
     NFT      =     8      NFTMAX  =     8
     NVFT     =     8      NVFTMAX =     8


  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28982717      -345264.309    -0.997
   1   1s1/2  1/2  -1   1    -109.28982717       345264.309     0.997
                                                      0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.64538688       -23311.405    -1.000
   1   2s1/2  1/2  -1   1      -6.64538688        23311.405     1.000
                                                      0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.85826455        -3538.650    -1.000
   1   2p3/2 -1/2  -2   1      -3.85826455        -1179.550    -0.333
   1   2p1/2 -1/2   1   4      -3.89054102        -5996.561     0.333
   1   2p3/2  1/2  -2   1      -3.85826455         1179.550     0.333
   1   2p1/2  1/2   1   1      -3.89054102         5996.561    -0.333
   1   2p3/2  3/2  -2   1      -3.85826455         3538.650     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.71115169     -1761376.164    -0.992
   2   1s1/2  1/2  -1   1    -355.71115169      1761376.164     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.20517690      -154137.000    -0.999
   2   2s1/2  1/2  -1   1     -38.20517690       154137.000     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.33957943       -25850.554    -0.998
   2   2p3/2 -1/2  -2   1     -31.33957943        -8616.851    -0.333
   2   2p1/2 -1/2   1   4     -31.76266275       -45075.417     0.332
   2   2p3/2  1/2  -2   1     -31.33957943         8616.851     0.333
   2   2p1/2  1/2   1   1     -31.76266275        45075.417    -0.332
   2   2p3/2  3/2  -2   1     -31.33957943        25850.554     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.46721725       -21126.607    -1.000
   2   3s1/2  1/2  -1   1      -3.46721725        21126.607     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.73827769        -2947.744    -1.000
   2   3p3/2 -1/2  -2   1      -1.73827769         -982.581    -0.333
   2   3p1/2 -1/2   1   4      -1.78607277        -5154.880     0.333
   2   3p3/2  1/2  -2   1      -1.73827769          982.581     0.333
   2   3p1/2  1/2   1   1      -1.78607277         5154.880    -0.333
   2   3p3/2  3/2  -2   1      -1.73827769         2947.744     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06164561     -2023761.251    -0.991
   3   1s1/2  1/2  -1   1    -392.06164561      2023761.251     0.991
                                                      0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.99759264      -180158.598    -0.998
   3   2s1/2  1/2  -1   1     -42.99759264       180158.598     0.998
                                                     -0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.60330650       -30280.048    -0.998
   3   2p3/2 -1/2  -2   1     -35.60330650       -10093.349    -0.333
   3   2p1/2 -1/2   1   4     -36.12368739       -53020.739     0.332
   3   2p3/2  1/2  -2   1     -35.60330650        10093.349     0.333
   3   2p1/2  1/2   1   1     -36.12368739        53020.739    -0.332
   3   2p3/2  3/2  -2   1     -35.60330650        30280.048     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.98735393       -25212.981    -1.000
   3   3s1/2  1/2  -1   1      -3.98735393        25212.981     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  13      -2.07517770        -3561.816    -1.000
   3   3p3/2 -1/2  -2   1      -2.07517770        -1187.272    -0.333
   3   3p1/2 -1/2   1   4      -2.13596033        -6257.643     0.333
   3   3p3/2  1/2  -2   1      -2.07517770         1187.272     0.333
   3   3p1/2  1/2   1   1      -2.13596033         6257.643    -0.333
   3   3p3/2  3/2  -2   1      -2.07517770         3561.816     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3: -0.00000000

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -429.80150265     -2312263.128    -0.990
   4   1s1/2  1/2  -1   2    -429.80176421      2312259.804     0.990
                                                     -3.324     0.000

   4   2s1/2 -1/2  -1   7     -47.58113258      -209199.215    -0.998
   4   2s1/2  1/2  -1   3     -47.59756572       209109.598     0.998
                                                    -89.617     0.000

   4   2p3/2 -3/2  -2   9     -39.64272618       -35211.531    -0.998
   4   2p3/2 -1/2  -2   4     -39.64698729       -11539.599    -0.350
   4   2p1/2 -1/2   1   5     -40.28534405       -62101.713     0.349
   4   2p3/2  1/2  -2   3     -39.65130470        11941.779     0.315
   4   2p1/2  1/2   1   3     -40.28111955        61714.918    -0.313
   4   2p3/2  3/2  -2   3     -39.65568075        35196.375     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.09494553       -29416.785    -1.000
   4   3s1/2  1/2  -1   3      -4.13384374        29452.101     1.000
                                                     35.317    -0.000

   4   3p3/2 -3/2  -2  15      -2.00515867        -4161.545    -1.000
   4   3p3/2 -1/2  -2   4      -2.01425137        -1139.609    -0.666
   4   3p1/2 -1/2   1   5      -2.10848669        -7612.460     0.666
   4   3p3/2  1/2  -2   4      -2.02559742         2407.146    -0.183
   4   3p1/2  1/2   1   4      -2.09708707         6336.706     0.183
   4   3p3/2  3/2  -2   3      -2.04299957         4169.848     1.000
                                                      0.087    -0.000

  ---------------------------------------------------------
                                                    -57.309
                                      (S)           -57.624
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006341

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.21678168      -345264.498    -0.997
   5   1s1/2  1/2  -1   1    -109.21678168       345264.498     0.997
                                                     -0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.57103747       -23316.398    -1.000
   5   2s1/2  1/2  -1   1      -6.57103747        23316.398     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.78391550        -3539.748    -1.000
   5   2p3/2 -1/2  -2   1      -3.78391550        -1179.916    -0.333
   5   2p1/2 -1/2   1   4      -3.81620289        -5998.399     0.333
   5   2p3/2  1/2  -2   1      -3.78391550         1179.916     0.333
   5   2p1/2  1/2   1   1      -3.81620289         5998.399    -0.333
   5   2p3/2  3/2  -2   1      -3.78391550         3539.748     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5: -0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63841288     -1761376.314    -0.992
   6   1s1/2  1/2  -1   1    -355.63841288      1761376.314     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.13206909      -154138.828    -0.999
   6   2s1/2  1/2  -1   1     -38.13206909       154138.828     0.999
                                                     -0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.26653778       -25850.878    -0.998
   6   2p3/2 -1/2  -2   1     -31.26653778        -8616.959    -0.333
   6   2p1/2 -1/2   1   4     -31.68962670       -45075.967     0.332
   6   2p3/2  1/2  -2   1     -31.26653778         8616.959     0.333
   6   2p1/2  1/2   1   1     -31.68962670        45075.967    -0.332
   6   2p3/2  3/2  -2   1     -31.26653778        25850.878     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108712       -21136.173    -1.000
   6   3s1/2  1/2  -1   1      -3.39108712        21136.173     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.66181169        -2947.969    -1.000
   6   3p3/2 -1/2  -2   1      -1.66181169         -982.656    -0.333
   6   3p1/2 -1/2   1   4      -1.70963808        -5155.488     0.333
   6   3p3/2  1/2  -2   1      -1.66181169          982.656     0.333
   6   3p1/2  1/2   1   1      -1.70963808         5155.488    -0.333
   6   3p3/2  3/2  -2   1      -1.66181169         2947.969     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.98763231     -2023761.394    -0.991
   7   1s1/2  1/2  -1   1    -391.98763231      2023761.394     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.92325295      -180160.296    -0.998
   7   2s1/2  1/2  -1   1     -42.92325295       180160.296     0.998
                                                     -0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.52902659       -30280.346    -0.998
   7   2p3/2 -1/2  -2   1     -35.52902659       -10093.449    -0.333
   7   2p1/2 -1/2   1   4     -36.04941287       -53021.246     0.332
   7   2p3/2  1/2  -2   1     -35.52902659        10093.449     0.333
   7   2p1/2  1/2   1   1     -36.04941287        53021.246    -0.332
   7   2p3/2  3/2  -2   1     -35.52902659        30280.346     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.91029709       -25224.014    -1.000
   7   3s1/2  1/2  -1   1      -3.91029709        25224.014     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -1.99771928        -3563.134    -1.000
   7   3p3/2 -1/2  -2   1      -1.99771928        -1187.711    -0.333
   7   3p1/2 -1/2   1   4      -2.05854595        -6260.062     0.333
   7   3p3/2  1/2  -2   1      -1.99771928         1187.711     0.333
   7   3p1/2  1/2   1   1      -2.05854595         6260.062    -0.333
   7   3p3/2  3/2  -2   1      -1.99771928         3563.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -429.73343262     -2312263.250    -0.990
   8   1s1/2  1/2  -1   2    -429.73369263      2312259.946     0.990
                                                     -3.304     0.000

   8   2s1/2 -1/2  -1   7     -47.51281320      -209200.527    -0.998
   8   2s1/2  1/2  -1   3     -47.52915036       209111.430     0.998
                                                    -89.097     0.000

   8   2p3/2 -3/2  -2   9     -39.57445479       -35211.760    -0.998
   8   2p3/2 -1/2  -2   4     -39.57869131       -11540.796    -0.350
   8   2p1/2 -1/2   1   5     -40.21702694       -62101.118     0.349
   8   2p3/2  1/2  -2   3     -39.58298349        11940.623     0.315
   8   2p1/2  1/2   1   3     -40.21282714        61716.586    -0.314
   8   2p3/2  3/2  -2   3     -39.58733361        35196.692     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.02424705       -29428.702    -1.000
   8   3s1/2  1/2  -1   3      -4.06293818        29463.676     1.000
                                                     34.974    -0.000

   8   3p3/2 -3/2  -2  15      -1.93400251        -4163.535    -1.000
   8   3p3/2 -1/2  -2   4      -1.94306506        -1140.193    -0.664
   8   3p1/2 -1/2   1   5      -2.03722228        -7615.975     0.664
   8   3p3/2  1/2  -2   4      -1.95436603         2400.468    -0.180
   8   3p1/2  1/2   1   4      -2.02586829         6347.535     0.180
   8   3p3/2  3/2  -2   3      -1.97165018         4171.774     1.000
                                                      0.073    -0.000

  ---------------------------------------------------------
                                                    -57.126
                                      (S)           -57.427
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005427


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0435677827
                  INT       -0.0435677827     RAT   1.0000000000
 IT   1  spin     DNS        0.0001971763
                  INT        0.0001971763     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000021945
                  INT        0.0000021945     RAT   1.0000000000
 IT   2  charge   DNS       -0.0289042035
                  INT       -0.0289042035     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000585602
                  INT       -0.0000585602     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040477
                  INT       -0.0000040477     RAT   1.0000000000
 IT   3  charge   DNS       -0.0347288979
                  INT       -0.0347288979     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001356092
                  INT       -0.0001356092     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000081518
                  INT       -0.0000081518     RAT   1.0000000000
 IT   4  charge   DNS       -0.0768808185
                  INT       -0.0768808185     RAT   1.0000000000
 IT   4  spin     DNS        0.0024520636
                  INT        0.0024520636     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000976258
                  INT       -0.0000976258     RAT   1.0000000000
 IT   5  charge   DNS       -0.0453894576
                  INT       -0.0453894576     RAT   1.0000000000
 IT   5  spin     DNS        0.0005774366
                  INT        0.0005774366     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000081046
                  INT        0.0000081046     RAT   1.0000000000
 IT   6  charge   DNS       -0.0878974834
                  INT       -0.0878974834     RAT   1.0000000000
 IT   6  spin     DNS        0.0033743450
                  INT        0.0033743450     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000581009
                  INT        0.0000581009     RAT   1.0000000000
 IT   7  charge   DNS       -0.0687550359
                  INT       -0.0687550359     RAT   1.0000000000
 IT   7  spin     DNS        0.0049680487
                  INT        0.0049680487     RAT   1.0000000000
 IT   7  orbital  DNS        0.0001140050
                  INT        0.0001140050     RAT   1.0000000000
 IT   8  charge   DNS       -0.0827010733
                  INT       -0.0827010733     RAT   1.0000000000
 IT   8  spin     DNS       -0.0013727453
                  INT       -0.0013727453     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000299235
                  INT        0.0000299235     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.6270853743
 <SCF>:     TOTDOSEF    31.6181141066  TOTDOSEFX   31.6181141066

 <CHRDNS>:  TOTNOS       8.6270853743  DQ          -0.3729146257
 <CHRDNS>:  TOTDOS      31.6181141066  TOTDOSX     31.6181141066


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.37291463 els.
 E_F CORRECTION      0.01179433
 NEW FERMI ENERGY    0.76968720


  33 E= 0.7697 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1623   1.0520   -0.0009  -0.0010   0.00000  0.00000    -3.21 s      0.00
  p    1.8149   1.5910   -0.0207   0.0007  -0.00011  0.00001    -0.00 ns    -0.00
  d    1.9381   0.3817    0.0188   0.0022   0.00041  0.00002    -0.02 cor   -0.00
  f    0.5665   0.0753    0.0019   0.0006   0.00001  0.00000   -0.01
 sum   4.4817   3.1000   -0.0009   0.0025   0.00032  0.00003    -3.24 v+c   -3.24
 E_band         1.46847514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1434   0.6571   -0.0013  -0.0004   0.00000  0.00000    -2.77 s     -0.00
  p    1.7355   0.8699   -0.0055   0.0027   0.00036  0.00002     0.00 ns    -0.00
  d    7.0273   5.2654   -0.0367  -0.0066  -0.00391 -0.00004    -0.01 cor   -0.00
  f    0.6250   0.0902    0.0030   0.0007  -0.00008 -0.00000   -0.01
 sum   9.5312   6.8826   -0.0405  -0.0036  -0.00363 -0.00002    -2.79 v+c   -2.79
 E_band         4.01465977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1444   0.6994   -0.0013  -0.0005   0.00000  0.00000    -3.30 s      0.00
  p    1.7147   0.9372   -0.0078   0.0025   0.00031  0.00002     0.00 ns    -0.00
  d    9.2233   6.0023   -0.0532  -0.0094  -0.00487 -0.00010    -0.03 cor   -0.00
  f    0.6010   0.0854    0.0029   0.0007  -0.00007 -0.00000   -0.01
 sum  11.6834   7.7243   -0.0594  -0.0067  -0.00463 -0.00008    -3.34 v+c   -3.34
 E_band         4.48586703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1741   0.5812   -0.0028   0.0052   0.00000 -0.00000    28.95 s    -57.62
  p    1.7215   0.7052    0.0049   0.0114   0.00047 -0.00006    -0.19 ns     0.32
  d   11.0889   1.2668    0.9551   0.1097  -0.03892 -0.00226    -1.03 cor  -57.31
  f    0.4735   0.0707    0.0062   0.0009  -0.00006  0.00001   -0.01
 sum  13.4579   2.6239    0.9634   0.1272  -0.03851 -0.00231    27.71 v+c  -29.60
 E_band         1.58045486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.6174   0.9820   -0.0263  -0.0009   0.00000  0.00000    -3.01 s     -0.00
  p    2.3502   1.4075   -0.0102   0.0053  -0.00009  0.00002    -0.03 ns    -0.00
  d    1.1803   0.3748    0.0268   0.0026   0.00094  0.00004    -0.02 cor   -0.00
  f    0.2494   0.0684    0.0012   0.0005   0.00030  0.00001   -0.01
 sum   4.3974   2.8326   -0.0085   0.0075   0.00115  0.00007    -3.06 v+c   -3.06
 E_band         1.33024186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4571   0.6027   -0.0127   0.0005   0.00000 -0.00000     1.54 s     -0.00
  p    1.7136   0.8238    0.0383   0.0054   0.00051  0.00001    -0.03 ns    -0.00
  d   22.2826   3.9575    0.0803   0.0158  -0.00543  0.00018    -0.01 cor   -0.00
  f    0.3070   0.0815    0.0021   0.0006   0.00029  0.00001   -0.01
 sum  24.7604   5.4655    0.1080   0.0223  -0.00463  0.00020     1.49 v+c    1.49
 E_band         3.23606983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4754   0.6385   -0.0142   0.0004   0.00000 -0.00000     0.82 s     -0.00
  p    1.7656   0.8737    0.0344   0.0055   0.00050  0.00001    -0.03 ns    -0.00
  d   32.2854   4.8184   -0.3446   0.0116   0.00009  0.00052     0.11 cor   -0.00
  f    0.2903   0.0773    0.0019   0.0006   0.00028  0.00001   -0.01
 sum  34.8167   6.4080   -0.3226   0.0181   0.00087  0.00054     0.89 v+c    0.89
 E_band         3.87292188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7697 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4991   0.5161   -0.0087   0.0062   0.00000 -0.00000    29.50 s    -57.43
  p    1.5752   0.6622    0.0602   0.0122   0.00036 -0.00005    -0.18 ns     0.30
  d    3.5658   0.8164    0.3064   0.0469  -0.00418 -0.00057    -0.33 cor  -57.13
  f    0.2450   0.0650    0.0030   0.0007   0.00021  0.00001   -0.01
 sum   5.8851   2.0596    0.3610   0.0660  -0.00361 -0.00061    28.97 v+c  -28.15
 E_band         1.15291886 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.6181   9.0000             0.0650           -0.00052
 E_band         5.14088890 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.100015245404244     
 <SCF>:   QEL    24.882569554976953     
 <SCF>:   QEL    25.724320013241652     
 <SCF>:   QEL    20.623898505730494     
 <SCF>:   QEL    12.832619189276262     
 <SCF>:   QEL    23.465491236403306     
 <SCF>:   QEL    24.407996482112321     
 <SCF>:   QEL    20.059613114677013     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.10002   0.10002   0.00000    1  -0.18453   0.12927
       2   721  22  24.88257   2.88257  -0.00000    1  -0.18453   0.12927
       3   721  23  25.72432   2.72432  -0.00000    1  -0.18453   0.12927
       4   721  24  20.62390  -3.37610   0.00000    1  -0.18453   0.12927
       5   721  13  12.83262  -0.16738  -0.00000    2   0.18453  -0.12927
       6   721  22  23.46549   1.46549   0.00000    2   0.18453  -0.12927
       7   721  23  24.40800   1.40800  -0.00000    2   0.18453  -0.12927
       8   721  24  20.05961  -3.94039  -0.00000    2   0.18453  -0.12927

     total energy       -3083.24318018

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762283
 *******************************************************************************

     rms-error for type  1:  V =  3.0373D+00     B =  3.1943D-03
     rms-error for type  2:  V =  3.7806D+01     B =  2.8102D-03
     rms-error for type  3:  V =  3.5064D+01     B =  2.7482D-03
     rms-error for type  4:  V =  3.9510D+01     B =  5.4109D-02
     rms-error for type  5:  V =  5.1712D+00     B =  7.0309D-03
     rms-error for type  6:  V =  1.7166D+01     B =  9.6226D-03
     rms-error for type  7:  V =  1.5365D+01     B =  8.4435D-03
     rms-error for type  8:  V =  5.3351D+01     B =  6.8362D-02
     iter.   1     average:  V =  5.3351D+01     B =  6.8362D-02

     execution time for last iteration         9.686 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   1 ERR 0.534E+02 0.684E-01 EF  0.76969  0.01179 D  31.618 M   0.0650  -0.0005
     ETOT      -3083.24318018    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.529

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.282885     2     2    core     -
          Al     1  13   2  s  1/2      -6.638363     2     4    core     -
          Al     1  13   2  p  1/2      -3.883453
          Al     1  13   2  p  3/2      -3.851173     6    10    core     -

          Ti     2  22   1  s  1/2    -355.446018     2     2    core     -
          Ti     2  22   2  s  1/2     -37.946082     2     4    core     -
          Ti     2  22   2  p  1/2     -31.502396
          Ti     2  22   2  p  3/2     -31.079407     6    10    core     -
          Ti     2  22   3  s  1/2      -3.251084     2    12    core     -
          Ti     2  22   3  p  1/2      -1.575959
          Ti     2  22   3  p  3/2      -1.528826     6    18    core     -

          V      3  23   1  s  1/2    -391.804564     2     2    core     -
          V      3  23   2  s  1/2     -42.746378     2     4    core     -
          V      3  23   2  p  1/2     -35.871262
          V      3  23   2  p  3/2     -35.350983     6    10    core     -
          V      3  23   3  s  1/2      -3.778248     2    12    core     -
          V      3  23   3  p  1/2      -1.931797
          V      3  23   3  p  3/2      -1.871683     6    18    core     -

          Cr     4  24   1  s  1/2    -430.179394     2     2    core     -
          Cr     4  24   2  s  1/2     -47.959232     2     4    core     -
          Cr     4  24   2  p  1/2     -40.655095
          Cr     4  24   2  p  3/2     -40.020941     6    10    core     -
          Cr     4  24   3  s  1/2      -4.406123     2    12    core     -
          Cr     4  24   3  p  1/2      -2.382494
          Cr     4  24   3  p  3/2      -2.306652     6    18    core     -

          Al     5  13   1  s  1/2    -109.246491     2     2    core     -
          Al     5  13   2  s  1/2      -6.598480     2     4    core     -
          Al     5  13   2  p  1/2      -3.843691
          Al     5  13   2  p  3/2      -3.811391     6    10    core     -

          Ti     6  22   1  s  1/2    -355.522964     2     2    core     -
          Ti     6  22   2  s  1/2     -38.019449     2     4    core     -
          Ti     6  22   2  p  1/2     -31.576480
          Ti     6  22   2  p  3/2     -31.153432     6    10    core     -
          Ti     6  22   3  s  1/2      -3.296612     2    12    core     -
          Ti     6  22   3  p  1/2      -1.617722
          Ti     6  22   3  p  3/2      -1.570178     6    18    core     -

          V      7  23   1  s  1/2    -391.881505     2     2    core     -
          V      7  23   2  s  1/2     -42.819554     2     4    core     -
          V      7  23   2  p  1/2     -35.945228
          V      7  23   2  p  3/2     -35.424882     6    10    core     -
          V      7  23   3  s  1/2      -3.822853     2    12    core     -
          V      7  23   3  p  1/2      -1.973069
          V      7  23   3  p  3/2      -1.912508     6    18    core     -

          Cr     8  24   1  s  1/2    -430.176008     2     2    core     -
          Cr     8  24   2  s  1/2     -47.954334     2     4    core     -
          Cr     8  24   2  p  1/2     -40.650498
          Cr     8  24   2  p  3/2     -40.016318     6    10    core     -
          Cr     8  24   3  s  1/2      -4.391471     2    12    core     -
          Cr     8  24   3  p  1/2      -2.366703
          Cr     8  24   3  p  3/2      -2.290682     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28288512      -345264.920    -0.997
   1   1s1/2  1/2  -1   2    -109.28288423       345264.918     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.63836295       -23313.412    -1.000
   1   2s1/2  1/2  -1   2      -6.63836216        23313.411     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.85117312        -3539.065    -1.000
   1   2p3/2 -1/2  -2   3      -3.85117285        -1179.714    -0.333
   1   2p1/2 -1/2   1   6      -3.88345287        -5997.228     0.333
   1   2p3/2  1/2  -2   2      -3.85117257         1179.663     0.333
   1   2p1/2  1/2   1   2      -3.88345314         5997.278    -0.333
   1   2p3/2  3/2  -2   2      -3.85117230         3539.065     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.44601801     -1761373.680    -0.992
   2   1s1/2  1/2  -1   2    -355.44601890      1761373.674     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.94608565      -154105.773    -0.999
   2   2s1/2  1/2  -1   2     -37.94607748       154105.820     0.999
                                                      0.047    -0.000

   2   2p3/2 -3/2  -2  10     -31.07941013       -25845.077    -0.998
   2   2p3/2 -1/2  -2   3     -31.07940813        -8615.130    -0.333
   2   2p1/2 -1/2   1   5     -31.50239539       -45066.016     0.332
   2   2p3/2  1/2  -2   2     -31.07940612         8614.924     0.333
   2   2p1/2  1/2   1   2     -31.50239735        45066.213    -0.332
   2   2p3/2  3/2  -2   2     -31.07940411        25845.085     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.25109431       -20969.503    -1.000
   2   3s1/2  1/2  -1   3      -3.25107358        20969.484     1.000
                                                     -0.019     0.000

   2   3p3/2 -3/2  -2  14      -1.52883532        -2909.552    -1.000
   2   3p3/2 -1/2  -2   3      -1.52882880         -970.189    -0.333
   2   3p1/2 -1/2   1   5      -1.57595566        -5089.474     0.333
   2   3p3/2  1/2  -2   3      -1.52882229          969.511     0.334
   2   3p1/2  1/2   1   3      -1.57596220         5090.157    -0.333
   2   3p3/2  3/2  -2   3      -1.52881578         2909.546     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.80456416     -2023759.038    -0.991
   3   1s1/2  1/2  -1   1    -391.80456461      2023759.035     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.74638444      -180125.984    -0.998
   3   2s1/2  1/2  -1   2     -42.74637090       180126.059     0.998
                                                      0.075    -0.000

   3   2p3/2 -3/2  -2   9     -35.35098788       -30274.426    -0.998
   3   2p3/2 -1/2  -2   3     -35.35098442       -10091.646    -0.333
   3   2p1/2 -1/2   1   5     -35.87126073       -53011.017     0.332
   3   2p3/2  1/2  -2   7     -35.35098095        10091.309     0.333
   3   2p1/2  1/2   1   2     -35.87126411        53011.341    -0.332
   3   2p3/2  3/2  -2   2     -35.35097749        30274.439     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.77826377       -25053.852    -1.000
   3   3s1/2  1/2  -1   3      -3.77823197        25053.819     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -1.87169771        -3524.139    -1.000
   3   3p3/2 -1/2  -2   3      -1.87168760        -1175.212    -0.333
   3   3p1/2 -1/2   1   5      -1.93179220        -6192.728     0.333
   3   3p3/2  1/2  -2   3      -1.87167749         1174.212     0.334
   3   3p1/2  1/2   1   3      -1.93180236         6193.737    -0.333
   3   3p3/2  3/2  -2   3      -1.87166739         3524.130     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.17927241     -2312262.376    -0.990
   4   1s1/2  1/2  -1   2    -430.17951488      2312259.216     0.990
                                                     -3.159     0.000

   4   2s1/2 -1/2  -1   7     -47.95137068      -209258.254    -0.998
   4   2s1/2  1/2  -1   3     -47.96709558       209172.404     0.998
                                                    -85.850     0.000

   4   2p3/2 -3/2  -2   9     -40.01474660       -35221.051    -0.998
   4   2p3/2 -1/2  -2   4     -40.01882480       -11551.114    -0.350
   4   2p1/2 -1/2   1   5     -40.65716903       -62110.512     0.349
   4   2p3/2  1/2  -2   3     -40.02295455        11935.794     0.315
   4   2p1/2  1/2   1   3     -40.65312827        61740.566    -0.314
   4   2p3/2  3/2  -2   3     -40.02713788        35206.537     0.998
                                                      0.219     0.000

   4   3s1/2 -1/2  -1  10      -4.38744810       -29722.834    -1.000
   4   3s1/2  1/2  -1   3      -4.42479881        29755.897     1.000
                                                     33.064    -0.000

   4   3p3/2 -3/2  -2  13      -2.28844642        -4232.401    -1.000
   4   3p3/2 -1/2  -2   4      -2.29734365        -1159.745    -0.653
   4   3p1/2 -1/2   1   5      -2.39182945        -7736.464     0.653
   4   3p3/2  1/2  -2   4      -2.30837545         2374.551    -0.155
   4   3p1/2  1/2   1   4      -2.38074869         6514.117     0.155
   4   3p3/2  3/2  -2   3      -2.32486013         4240.000     1.000
                                                      0.058    -0.000

  ---------------------------------------------------------
                                                    -55.669
                                      (S)           -55.946
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004850

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.24649071      -345266.360    -0.997
   5   1s1/2  1/2  -1   2    -109.24649172       345266.352     0.997
                                                     -0.008     0.000

   5   2s1/2 -1/2  -1  12      -6.59847890       -23322.120    -1.000
   5   2s1/2  1/2  -1   2      -6.59848051        23322.120     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.81138970        -3541.064    -1.000
   5   2p3/2 -1/2  -2   4      -3.81139042        -1180.288    -0.333
   5   2p1/2 -1/2   1   5      -3.84369120        -6000.671     0.333
   5   2p3/2  1/2  -2   3      -3.81139115         1180.421     0.333
   5   2p1/2  1/2   1   3      -3.84369048         6000.538    -0.333
   5   2p3/2  3/2  -2   2      -3.81139188         3541.064     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5: -0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.52296296     -1761375.064    -0.992
   6   1s1/2  1/2  -1   2    -355.52296560      1761375.051     0.992
                                                     -0.013     0.000

   6   2s1/2 -1/2  -1   8     -38.01944179      -154125.457    -0.999
   6   2s1/2  1/2  -1   2     -38.01945660       154125.391     0.999
                                                     -0.066     0.000

   6   2p3/2 -3/2  -2  10     -31.15342596       -25848.484    -0.998
   6   2p3/2 -1/2  -2   3     -31.15343024        -8615.940    -0.333
   6   2p1/2 -1/2   1   5     -31.57648195       -45072.097     0.332
   6   2p3/2  1/2  -2   3     -31.15343451         8616.379     0.333
   6   2p1/2  1/2   1   2     -31.57647774        45071.670    -0.332
   6   2p3/2  3/2  -2   2     -31.15343879        25848.473     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29659074       -21069.018    -1.000
   6   3s1/2  1/2  -1   3      -3.29663288        21069.028     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.57015731        -2931.562    -1.000
   6   3p3/2 -1/2  -2   3      -1.57017140         -976.456    -0.334
   6   3p1/2 -1/2   1   5      -1.61772951        -5128.283     0.334
   6   3p3/2  1/2  -2   3      -1.57018550          977.920     0.332
   6   3p1/2  1/2   1   3      -1.61771541         5126.819    -0.332
   6   3p3/2  3/2  -2   3      -1.57019960         2931.562     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.069
                                      (S)            -0.069
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000049

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88150403     -2023760.492    -0.991
   7   1s1/2  1/2  -1   2    -391.88150613      2023760.481     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -42.81954772      -180147.773    -0.998
   7   2s1/2  1/2  -1   2     -42.81955947       180147.719     0.998
                                                     -0.053     0.000

   7   2p3/2 -3/2  -2   9     -35.42487663       -30278.145    -0.998
   7   2p3/2 -1/2  -2   3     -35.42488001       -10092.549    -0.333
   7   2p1/2 -1/2   1   5     -35.94522978       -53017.649     0.332
   7   2p3/2  1/2  -2   3     -35.42488339        10092.878     0.333
   7   2p1/2  1/2   1   2     -35.94522645        53017.328    -0.332
   7   2p3/2  3/2  -2   2     -35.42488676        30278.137     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82283778       -25161.046    -1.000
   7   3s1/2  1/2  -1   3      -3.82286872        25161.057     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -1.91249208        -3548.104    -1.000
   7   3p3/2 -1/2  -2   3      -1.91250244        -1182.190    -0.334
   7   3p1/2 -1/2   1   5      -1.97307417        -6234.906     0.334
   7   3p3/2  1/2  -2   3      -1.91251281         1183.214     0.333
   7   3p1/2  1/2   1   3      -1.97306380         6233.882    -0.333
   7   3p3/2  3/2  -2   3      -1.91252317         3548.105     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.053
                                      (S)            -0.053
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.17588847     -2312263.310    -0.990
   8   1s1/2  1/2  -1   2    -430.17612846      2312260.182     0.990
                                                     -3.127     0.000

   8   2s1/2 -1/2  -1   7     -47.94655246      -209265.759    -0.998
   8   2s1/2  1/2  -1   3     -47.96211681       209180.802     0.998
                                                    -84.957     0.000

   8   2p3/2 -3/2  -2   9     -40.01018656       -35222.353    -0.998
   8   2p3/2 -1/2  -2   4     -40.01422362       -11553.427    -0.349
   8   2p1/2 -1/2   1   5     -40.65255012       -62111.089     0.348
   8   2p3/2  1/2  -2   3     -40.01831119        11934.174     0.316
   8   2p1/2  1/2   1   3     -40.64855062        61744.922    -0.314
   8   2p3/2  3/2  -2   3     -40.02245124        35207.990     0.998
                                                      0.217     0.000

   8   3s1/2 -1/2  -1  10      -4.37298882       -29763.508    -1.000
   8   3s1/2  1/2  -1   3      -4.40995378        29796.164     1.000
                                                     32.656    -0.000

   8   3p3/2 -3/2  -2  13      -2.27265908        -4241.331    -1.000
   8   3p3/2 -1/2  -2   4      -2.28149893        -1162.481    -0.651
   8   3p1/2 -1/2   1   5      -2.37591212        -7751.938     0.650
   8   3p3/2  1/2  -2   4      -2.29244377         2363.774    -0.149
   8   3p1/2  1/2   1   4      -2.36491911         6543.192     0.149
   8   3p3/2  3/2  -2   3      -2.30870684         4248.827     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -55.168
                                      (S)           -55.428
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003928


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0428270773
                  INT       -0.0428270773     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011791857
                  INT       -0.0011791857     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000286482
                  INT        0.0000286482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0107285155
                  INT       -0.0107285155     RAT   1.0000000000
 IT   2  spin     DNS       -0.0033844019
                  INT       -0.0033844019     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002592153
                  INT       -0.0002592153     RAT   1.0000000000
 IT   3  charge   DNS       -0.0048632171
                  INT       -0.0048632171     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052954177
                  INT       -0.0052954177     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001490901
                  INT       -0.0001490901     RAT   1.0000000000
 IT   4  charge   DNS       -0.0053537260
                  INT       -0.0053537260     RAT   1.0000000000
 IT   4  spin     DNS       -0.0102358578
                  INT       -0.0102358578     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001002805
                  INT        0.0001002805     RAT   1.0000000000
 IT   5  charge   DNS       -0.0402204979
                  INT       -0.0402204979     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012813502
                  INT       -0.0012813502     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114271
                  INT       -0.0000114271     RAT   0.9999999999
 IT   6  charge   DNS       -0.0684296348
                  INT       -0.0684296348     RAT   1.0000000000
 IT   6  spin     DNS       -0.0053660327
                  INT       -0.0053660327     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000735728
                  INT       -0.0000735728     RAT   1.0000000000
 IT   7  charge   DNS       -0.0764386371
                  INT       -0.0764386371     RAT   1.0000000000
 IT   7  spin     DNS       -0.0066340925
                  INT       -0.0066340925     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001087888
                  INT       -0.0001087888     RAT   1.0000000000
 IT   8  charge   DNS       -0.0686350972
                  INT       -0.0686350972     RAT   1.0000000000
 IT   8  spin     DNS        0.0017523094
                  INT        0.0017523094     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0013826684
                  INT       -0.0013826684     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0865677928
 <SCF>:     TOTDOSEF    23.1519153537  TOTDOSEFX   23.1519153537

 <CHRDNS>:  TOTNOS       9.0865677928  DQ           0.0865677928
 <CHRDNS>:  TOTDOS      23.1519153537  TOTDOSX     23.1519153537


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.08656779 els.
 E_F CORRECTION     -0.00373912
 NEW FERMI ENERGY    0.76594808


  33 E= 0.7659 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0908   1.0483    0.0082  -0.0022  -0.00000  0.00000    -6.01 s     -0.00
  p    1.0010   1.5937    0.0443  -0.0095  -0.00000 -0.00003     0.03 ns     0.00
  d    1.4869   0.3594    0.1128   0.0018  -0.00056 -0.00000    -0.02 cor   -0.00
  f    0.3806   0.0654    0.0195   0.0007   0.00019  0.00004   -0.01
 sum   2.9594   3.0668    0.1848  -0.0092  -0.00037  0.00002    -6.01 v+c   -6.01
 E_band         1.46775833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0925   0.5811    0.0043  -0.0024  -0.00000  0.00000   -12.06 s      0.02
  p    1.2162   0.7382   -0.0503  -0.0045  -0.00014 -0.00006    -0.04 ns    -0.00
  d   13.6155   2.6731   -1.3606  -0.0128   0.06018 -0.00144    -0.24 cor    0.02
  f    0.3754   0.0743    0.0190   0.0006   0.00041  0.00005   -0.01
 sum  15.2997   4.0667   -1.3876  -0.0191   0.06044 -0.00145   -12.35 v+c  -12.32
 E_band         2.53645344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0915   0.6227    0.0047  -0.0024  -0.00000  0.00000   -12.17 s      0.04
  p    1.1498   0.8033   -0.0334  -0.0052  -0.00012 -0.00005    -0.01 ns    -0.00
  d   14.4161   3.0553   -1.3110  -0.0231   0.06517 -0.00098    -0.17 cor    0.04
  f    0.3650   0.0706    0.0183   0.0006   0.00039  0.00005   -0.01
 sum  16.0224   4.5518   -1.3214  -0.0301   0.06544 -0.00098   -12.36 v+c  -12.32
 E_band         2.84899473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0885   0.6904    0.0047   0.0036  -0.00000 -0.00000    24.51 s    -55.95
  p    1.0873   0.9136   -0.0186   0.0043  -0.00009 -0.00012    -0.20 ns     0.28
  d    9.3168   4.9178   -0.7222   0.2630   0.06309 -0.00135    -1.44 cor  -55.67
  f    0.3683   0.0693    0.0206   0.0009   0.00042  0.00005   -0.01
 sum  10.8608   6.5912   -0.7154   0.2718   0.06342 -0.00141    22.86 v+c  -32.81
 E_band         4.07282243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2833   0.9933    0.0311  -0.0026  -0.00000  0.00000    -6.98 s     -0.01
  p    1.1058   1.5014    0.0443  -0.0091  -0.00062 -0.00001     0.04 ns    -0.00
  d    1.5103   0.4129   -0.0948   0.0012  -0.00337 -0.00021    -0.02 cor   -0.01
  f    0.2583   0.0699   -0.0084   0.0008  -0.00076 -0.00001   -0.01
 sum   3.1576   2.9775   -0.0278  -0.0098  -0.00474 -0.00023    -6.97 v+c   -6.98
 E_band         1.40762547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1918   0.5721    0.0141  -0.0021  -0.00000  0.00000   -10.12 s     -0.07
  p    1.1082   0.8151   -0.0199  -0.0041  -0.00089 -0.00001     0.02 ns     0.00
  d   10.0616   2.6640    0.1193  -0.0352  -0.01917 -0.00047     0.00 cor   -0.07
  f    0.2957   0.0796   -0.0084   0.0008  -0.00080 -0.00001   -0.01
 sum  11.6572   4.1307    0.1050  -0.0406  -0.02087 -0.00049   -10.11 v+c  -10.17
 E_band         2.44442611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1988   0.6081    0.0153  -0.0022  -0.00000  0.00000   -10.71 s     -0.05
  p    1.0859   0.8671   -0.0112  -0.0047  -0.00087 -0.00001     0.03 ns     0.00
  d   13.1893   3.0299    0.3094  -0.0436  -0.03340 -0.00039     0.03 cor   -0.05
  f    0.2821   0.0759   -0.0083   0.0008  -0.00078 -0.00001   -0.01
 sum  14.7561   4.5811    0.3052  -0.0496  -0.03505 -0.00041   -10.66 v+c  -10.71
 E_band         2.73480275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7659 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2065   0.6528    0.0169   0.0037  -0.00000 -0.00000    22.63 s    -55.43
  p    1.0752   0.9316   -0.0058   0.0044  -0.00083 -0.00007    -0.14 ns     0.26
  d   20.7784   4.1657    2.9968   0.3733   0.00496 -0.00906    -4.89 cor  -55.17
  f    0.2738   0.0737   -0.0072   0.0011  -0.00075 -0.00001   -0.01
 sum  22.3339   5.8238    3.0006   0.3825   0.00338 -0.00914    17.59 v+c  -37.57
 E_band         3.53080552 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.1519   9.0000             0.1162           -0.00307
 E_band         5.26337955 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.066823639663633     
 <SCF>:   QEL    22.066660089980019     
 <SCF>:   QEL    22.551799166742995     
 <SCF>:   QEL    24.591190084102806     
 <SCF>:   QEL    12.977496290893754     
 <SCF>:   QEL    22.130742064139170     
 <SCF>:   QEL    22.581064229261045     
 <SCF>:   QEL    23.823779642868441     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.06682   0.06682  -0.00000    1   0.10620  -0.07439
       2   721  22  22.06666   0.06666  -0.00000    1   0.10620  -0.07439
       3   721  23  22.55180  -0.44820  -0.00000    1   0.10620  -0.07439
       4   721  24  24.59119   0.59119   0.00000    1   0.10620  -0.07439
       5   721  13  12.97750  -0.02250  -0.00000    2  -0.10620   0.07439
       6   721  22  22.13074   0.13074  -0.00000    2  -0.10620   0.07439
       7   721  23  22.58106  -0.41894  -0.00000    2  -0.10620   0.07439
       8   721  24  23.82378  -0.17622   0.00000    2  -0.10620   0.07439

     total energy       -3090.10322326

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768724
 *******************************************************************************

     rms-error for type  1:  V =  2.9937D-01     B =  5.0973D-03
     rms-error for type  2:  V =  6.0413D-01     B =  6.6929D-03
     rms-error for type  3:  V =  6.4914D+00     B =  9.1203D-03
     rms-error for type  4:  V =  5.3056D+00     B =  6.3101D-02
     rms-error for type  5:  V =  2.3187D-01     B =  5.8918D-03
     rms-error for type  6:  V =  3.3307D+00     B =  1.3120D-02
     rms-error for type  7:  V =  4.6246D+00     B =  1.4004D-02
     rms-error for type  8:  V =  2.4756D+00     B =  3.7650D-02
     iter.   2     average:  V =  6.4914D+00     B =  6.3101D-02

     execution time for last iteration        10.399 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   2 ERR 0.649E+01 0.631E-01 EF  0.76595 -0.00374 D  23.152 M   0.1162  -0.0031
     ETOT      -3090.10322326    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.533

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.287406     2     2    core     -
          Al     1  13   2  s  1/2      -6.642820     2     4    core     -
          Al     1  13   2  p  1/2      -3.887850
          Al     1  13   2  p  3/2      -3.855566     6    10    core     -

          Ti     2  22   1  s  1/2    -355.459085     2     2    core     -
          Ti     2  22   2  s  1/2     -37.958132     2     4    core     -
          Ti     2  22   2  p  1/2     -31.514650
          Ti     2  22   2  p  3/2     -31.091644     6    10    core     -
          Ti     2  22   3  s  1/2      -3.256130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.580357
          Ti     2  22   3  p  3/2      -1.533147     6    18    core     -

          V      3  23   1  s  1/2    -391.880060     2     2    core     -
          V      3  23   2  s  1/2     -42.819249     2     4    core     -
          V      3  23   2  p  1/2     -35.944707
          V      3  23   2  p  3/2     -35.424379     6    10    core     -
          V      3  23   3  s  1/2      -3.830870     2    12    core     -
          V      3  23   3  p  1/2      -1.982398
          V      3  23   3  p  3/2      -1.922002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.156947     2     2    core     -
          Cr     4  24   2  s  1/2     -47.940061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.635545
          Cr     4  24   2  p  3/2     -40.001420     6    10    core     -
          Cr     4  24   3  s  1/2      -4.387273     2    12    core     -
          Cr     4  24   3  p  1/2      -2.363547
          Cr     4  24   3  p  3/2      -2.287694     6    18    core     -

          Al     5  13   1  s  1/2    -109.255570     2     2    core     -
          Al     5  13   2  s  1/2      -6.606208     2     4    core     -
          Al     5  13   2  p  1/2      -3.851423
          Al     5  13   2  p  3/2      -3.819115     6    10    core     -

          Ti     6  22   1  s  1/2    -355.522931     2     2    core     -
          Ti     6  22   2  s  1/2     -38.019207     2     4    core     -
          Ti     6  22   2  p  1/2     -31.576320
          Ti     6  22   2  p  3/2     -31.153264     6    10    core     -
          Ti     6  22   3  s  1/2      -3.291487     2    12    core     -
          Ti     6  22   3  p  1/2      -1.612150
          Ti     6  22   3  p  3/2      -1.564554     6    18    core     -

          V      7  23   1  s  1/2    -391.945656     2     2    core     -
          V      7  23   2  s  1/2     -42.881834     2     4    core     -
          V      7  23   2  p  1/2     -36.007963
          V      7  23   2  p  3/2     -35.487576     6    10    core     -
          V      7  23   3  s  1/2      -3.867026     2    12    core     -
          V      7  23   3  p  1/2      -2.015417
          V      7  23   3  p  3/2      -1.954600     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225639     2     2    core     -
          Cr     8  24   2  s  1/2     -48.005518     2     4    core     -
          Cr     8  24   2  p  1/2     -40.701707
          Cr     8  24   2  p  3/2     -40.067519     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428423     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402135
          Cr     8  24   3  p  3/2      -2.325865     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28740942      -345265.465    -0.997
   1   1s1/2  1/2  -1   2    -109.28740259       345265.474     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.64282449       -23315.242    -1.000
   1   2s1/2  1/2  -1   3      -6.64281642        23315.240     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85557117        -3539.447    -1.000
   1   2p3/2 -1/2  -2   3      -3.85556796        -1180.110    -0.333
   1   2p1/2 -1/2   1   5      -3.88784858        -5997.597     0.333
   1   2p3/2  1/2  -2   2      -3.85556476         1179.522     0.333
   1   2p1/2  1/2   1   3      -3.88785179         5998.184    -0.333
   1   2p3/2  3/2  -2   2      -3.85556155         3539.448     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.45908633     -1761374.234    -0.992
   2   1s1/2  1/2  -1   2    -355.45908407      1761374.236     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -37.95814325      -154111.541    -0.999
   2   2s1/2  1/2  -1   2     -37.95812063       154111.651     0.999
                                                      0.110    -0.000

   2   2p3/2 -3/2  -2  10     -31.09165279       -25846.056    -0.998
   2   2p3/2 -1/2  -2   3     -31.09164660        -8615.672    -0.333
   2   2p1/2 -1/2   1   5     -31.51464655       -45067.479     0.332
   2   2p3/2  1/2  -2   3     -31.09164041         8615.038     0.333
   2   2p1/2  1/2   1   2     -31.51465264        45068.093    -0.332
   2   2p3/2  3/2  -2   2     -31.09163423        25846.075     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.25616109       -20990.524    -1.000
   2   3s1/2  1/2  -1   3      -3.25609911        20990.493     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.53317784        -2914.081    -1.000
   2   3p3/2 -1/2  -2   3      -1.53315757         -972.414    -0.332
   2   3p1/2 -1/2   1   5      -1.58034686        -5096.550     0.332
   2   3p3/2  1/2  -2   3      -1.53313732          970.308     0.334
   2   3p1/2  1/2   1   3      -1.58036716         5098.663    -0.334
   2   3p3/2  3/2  -2   3      -1.53311709         2914.074     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.081
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000051

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.88006091     -2023759.972    -0.991
   3   1s1/2  1/2  -1   2    -391.88005817      2023759.979     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.81926936      -180142.293    -0.998
   3   2s1/2  1/2  -1   2     -42.81922957       180142.498     0.998
                                                      0.204    -0.000

   3   2p3/2 -3/2  -2   9     -35.42439467       -30277.157    -0.998
   3   2p3/2 -1/2  -2   4     -35.42438395       -10092.914    -0.333
   3   2p1/2 -1/2   1   5     -35.94470217       -53015.333     0.332
   3   2p3/2  1/2  -2   3     -35.42437324        10091.869     0.333
   3   2p1/2  1/2   1   3     -35.94471269        53016.344    -0.332
   3   2p3/2  3/2  -2   2     -35.42436252        30277.192     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.83092127       -25124.236    -1.000
   3   3s1/2  1/2  -1   3      -3.83081821        25124.175     1.000
                                                     -0.062     0.000

   3   3p3/2 -3/2  -2  14      -1.92205245        -3540.116    -1.000
   3   3p3/2 -1/2  -2   4      -1.92201869        -1181.708    -0.332
   3   3p1/2 -1/2   1   5      -1.98238105        -6218.971     0.332
   3   3p3/2  1/2  -2   3      -1.92198496         1178.373     0.335
   3   3p1/2  1/2   1   3      -1.98241487         6222.318    -0.335
   3   3p3/2  3/2  -2   3      -1.92195126         3540.102     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.148
                                      (S)             0.149
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000039

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.15683318     -2312257.143    -0.990
   4   1s1/2  1/2  -1   2    -430.15706064      2312254.086     0.990
                                                     -3.058     0.000

   4   2s1/2 -1/2  -1   7     -47.93238030      -209251.961    -0.998
   4   2s1/2  1/2  -1   3     -47.94774356       209167.996     0.998
                                                    -83.965     0.000

   4   2p3/2 -3/2  -2   9     -39.99536917       -35219.525    -0.998
   4   2p3/2 -1/2  -2   4     -39.99935348       -11554.890    -0.349
   4   2p1/2 -1/2   1   5     -40.63756950       -62104.041     0.348
   4   2p3/2  1/2  -2   3     -40.00338699        11930.599     0.316
   4   2p1/2  1/2   1   3     -40.63362304        61742.741    -0.315
   4   2p3/2  3/2  -2   3     -40.00747159        35205.331     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.36903000       -29727.106    -1.000
   4   3s1/2  1/2  -1   3      -4.40551612        29759.602     1.000
                                                     32.496    -0.000

   4   3p3/2 -3/2  -2  13      -2.26991297        -4233.155    -1.000
   4   3p3/2 -1/2  -2   4      -2.27866249        -1160.540    -0.648
   4   3p1/2 -1/2   1   5      -2.37260510        -7737.047     0.648
   4   3p3/2  1/2  -2   4      -2.28948137         2345.263    -0.143
   4   3p1/2  1/2   1   4      -2.36173808         6544.907     0.143
   4   3p3/2  3/2  -2   3      -2.30547705         4240.628     1.000
                                                      0.056    -0.000

  ---------------------------------------------------------
                                                    -54.256
                                      (S)           -54.526
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004788

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25557200      -345267.671    -0.997
   5   1s1/2  1/2  -1   2    -109.25556715       345267.672     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.60621080       -23326.111    -1.000
   5   2s1/2  1/2  -1   2      -6.60620500        23326.112     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.81911788        -3541.967    -1.000
   5   2p3/2 -1/2  -2   3      -3.81911564        -1180.861    -0.333
   5   2p1/2 -1/2   1   5      -3.85142209        -6001.912     0.333
   5   2p3/2  1/2  -2   2      -3.81911340         1180.451     0.333
   5   2p1/2  1/2   1   3      -3.85142433         6002.322    -0.333
   5   2p3/2  3/2  -2   2      -3.81911117         3541.968     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.52293156     -1761374.919    -0.992
   6   1s1/2  1/2  -1   1    -355.52293116      1761374.916     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01921572      -154128.716    -0.999
   6   2s1/2  1/2  -1   2     -38.01919771       154128.813     0.999
                                                      0.097    -0.000

   6   2p3/2 -3/2  -2  10     -31.15327131       -25848.966    -0.998
   6   2p3/2 -1/2  -2   3     -31.15326656        -8616.568    -0.333
   6   2p1/2 -1/2   1   5     -31.57631751       -45072.481     0.332
   6   2p3/2  1/2  -2   3     -31.15326182         8616.082     0.333
   6   2p1/2  1/2   1   2     -31.57632216        45072.950    -0.332
   6   2p3/2  3/2  -2   2     -31.15325707        25848.983     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29151415       -21084.248    -1.000
   6   3s1/2  1/2  -1   3      -3.29145901        21084.247     1.000
                                                     -0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.56458131        -2934.753    -1.000
   6   3p3/2 -1/2  -2   3      -1.56456302         -979.201    -0.332
   6   3p1/2 -1/2   1   5      -1.61214128        -5132.102     0.332
   6   3p3/2  1/2  -2   3      -1.56454474          977.303     0.334
   6   3p1/2  1/2   1   3      -1.61215957         5134.001    -0.334
   6   3p3/2  3/2  -2   3      -1.56452648         2934.751     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.94565695     -2023760.766    -0.991
   7   1s1/2  1/2  -1   2    -391.94565591      2023760.768     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.88185130      -180161.504    -0.998
   7   2s1/2  1/2  -1   2     -42.88181584       180161.696     0.998
                                                      0.192    -0.000

   7   2p3/2 -3/2  -2   9     -35.48759030       -30280.377    -0.998
   7   2p3/2 -1/2  -2   3     -35.48758094       -10093.921    -0.333
   7   2p1/2 -1/2   1   5     -36.00795809       -53020.865     0.332
   7   2p3/2  1/2  -2   3     -35.48757157        10093.008     0.333
   7   2p1/2  1/2   1   3     -36.00796726        53021.745    -0.332
   7   2p3/2  3/2  -2   2     -35.48756220        30280.410     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86707473       -25225.227    -1.000
   7   3s1/2  1/2  -1   3      -3.86697705        25225.193     1.000
                                                     -0.034     0.000

   7   3p3/2 -3/2  -2  14      -1.95464867        -3562.663    -1.000
   7   3p3/2 -1/2  -2   4      -1.95461647        -1189.145    -0.332
   7   3p1/2 -1/2   1   5      -2.01540061        -6257.772     0.332
   7   3p3/2  1/2  -2   3      -1.95458431         1185.968     0.335
   7   3p1/2  1/2   1   3      -2.01543283         6260.957    -0.334
   7   3p3/2  3/2  -2   3      -1.95455218         3562.655     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.159
                                      (S)             0.160
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000028

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22552514     -2312258.494    -0.990
   8   1s1/2  1/2  -1   2    -430.22575202      2312255.442     0.990
                                                     -3.052     0.000

   8   2s1/2 -1/2  -1   7     -47.99785011      -209271.485    -0.998
   8   2s1/2  1/2  -1   3     -48.01318663       209187.660     0.998
                                                    -83.824     0.000

   8   2p3/2 -3/2  -2   9     -40.06147974       -35222.811    -0.998
   8   2p3/2 -1/2  -2   4     -40.06545701       -11556.308    -0.349
   8   2p1/2 -1/2   1   5     -40.70372759       -62109.358     0.348
   8   2p3/2  1/2  -2   3     -40.06948329        11931.341     0.316
   8   2p1/2  1/2   1   3     -40.69978819        61748.708    -0.315
   8   2p3/2  3/2  -2   3     -40.07356048        35208.642     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.41019276       -29824.464    -1.000
   8   3s1/2  1/2  -1   3      -4.44665419        29856.624     1.000
                                                     32.160    -0.000

   8   3p3/2 -3/2  -2  13      -2.30808282        -4255.161    -1.000
   8   3p3/2 -1/2  -2   4      -2.31684659        -1166.723    -0.647
   8   3p1/2 -1/2   1   5      -2.41117908        -7775.855     0.647
   8   3p3/2  1/2  -2   4      -2.32767609         2350.599    -0.140
   8   3p1/2  1/2   1   4      -2.40030231         6584.660     0.141
   8   3p3/2  3/2  -2   3      -2.34364871         4262.519     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -54.463
                                      (S)           -54.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003727


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0423813171
                  INT       -0.0423813171     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001138672
                  INT       -0.0001138672     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000215773
                  INT        0.0000215773     RAT   1.0000000000
 IT   2  charge   DNS       -0.0201152184
                  INT       -0.0201152184     RAT   1.0000000000
 IT   2  spin     DNS       -0.0055144899
                  INT       -0.0055144899     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000113122
                  INT       -0.0000113122     RAT   1.0000000000
 IT   3  charge   DNS       -0.0128900520
                  INT       -0.0128900520     RAT   1.0000000000
 IT   3  spin     DNS       -0.0067058912
                  INT       -0.0067058912     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001750369
                  INT        0.0001750369     RAT   1.0000000000
 IT   4  charge   DNS       -0.0134734802
                  INT       -0.0134734802     RAT   1.0000000000
 IT   4  spin     DNS       -0.0083020951
                  INT       -0.0083020951     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002879853
                  INT        0.0002879853     RAT   1.0000000000
 IT   5  charge   DNS       -0.0407434816
                  INT       -0.0407434816     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007885398
                  INT       -0.0007885398     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000534633
                  INT       -0.0000534633     RAT   1.0000000000
 IT   6  charge   DNS       -0.0706616038
                  INT       -0.0706616038     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028124765
                  INT       -0.0028124765     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002917946
                  INT       -0.0002917946     RAT   1.0000000000
 IT   7  charge   DNS       -0.0712890306
                  INT       -0.0712890306     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030332161
                  INT       -0.0030332161     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0004063200
                  INT       -0.0004063200     RAT   1.0000000000
 IT   8  charge   DNS       -0.0464295038
                  INT       -0.0464295038     RAT   1.0000000000
 IT   8  spin     DNS        0.0146796780
                  INT        0.0146796780     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009226195
                  INT       -0.0009226195     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3149456461
 <SCF>:     TOTDOSEF    24.6175243179  TOTDOSEFX   24.6175243179

 <CHRDNS>:  TOTNOS       9.3149456461  DQ           0.3149456461
 <CHRDNS>:  TOTDOS      24.6175243179  TOTDOSX     24.6175243179


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.31494565 els.
 E_F CORRECTION     -0.01279355
 NEW FERMI ENERGY    0.75315452


  33 E= 0.7532 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0972   1.0428    0.0103  -0.0023  -0.00000  0.00000    -6.15 s      0.01
  p    1.0977   1.5712    0.0518  -0.0088   0.00235 -0.00002     0.03 ns     0.00
  d    1.7069   0.3485    0.1043   0.0026  -0.00958  0.00000    -0.03 cor    0.01
  f    0.4031   0.0651    0.0115   0.0009  -0.00343  0.00005   -0.01
 sum   3.3049   3.0276    0.1779  -0.0076  -0.01066  0.00003    -6.15 v+c   -6.15
 E_band         1.43023530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0970   0.5750    0.0069  -0.0024  -0.00000  0.00000   -12.00 s      0.08
  p    1.2851   0.7203   -0.0069  -0.0032   0.00221 -0.00008    -0.07 ns    -0.00
  d   11.6649   2.4795   -0.7831  -0.0210   0.09334 -0.00152    -0.23 cor    0.08
  f    0.3972   0.0736    0.0127   0.0008  -0.00309  0.00006   -0.01
 sum  13.4442   3.8484   -0.7704  -0.0258   0.09245 -0.00154   -12.31 v+c  -12.23
 E_band         2.35730230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0942   0.6325    0.0072  -0.0024  -0.00000  0.00000   -12.23 s      0.15
  p    1.2048   0.8146    0.0069  -0.0042   0.00216 -0.00006    -0.03 ns    -0.00
  d   10.6691   3.4999   -0.1096  -0.0433   0.05954 -0.00013     0.11 cor    0.15
  f    0.3949   0.0711    0.0123   0.0008  -0.00313  0.00006   -0.01
 sum  12.3630   5.0181   -0.0832  -0.0492   0.05857 -0.00013   -12.16 v+c  -12.01
 E_band         3.08412855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0946   0.6726    0.0071   0.0033  -0.00000 -0.00000    22.62 s    -54.53
  p    1.1789   0.8730    0.0085   0.0050   0.00224 -0.00013    -0.21 ns     0.27
  d   10.8393   4.2742   -0.4309   0.2695   0.09568 -0.00352    -2.33 cor  -54.26
  f    0.3849   0.0682    0.0141   0.0010  -0.00302  0.00006   -0.01
 sum  12.4976   5.8879   -0.4012   0.2789   0.09490 -0.00358    20.06 v+c  -34.19
 E_band         3.62162213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3120   0.9891    0.0255  -0.0026  -0.00000  0.00000    -6.85 s      0.00
  p    1.1332   1.4840    0.0458  -0.0078   0.00199 -0.00004     0.02 ns     0.00
  d    1.5035   0.3959   -0.0361   0.0024  -0.00578 -0.00021    -0.03 cor    0.00
  f    0.2555   0.0668   -0.0007   0.0008  -0.00167  0.00001   -0.01
 sum   3.2042   2.9359    0.0345  -0.0072  -0.00545 -0.00024    -6.87 v+c   -6.87
 E_band         1.37143764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2108   0.5622    0.0144  -0.0018  -0.00000  0.00000    -8.88 s      0.09
  p    1.1128   0.7910    0.0030  -0.0025   0.00108 -0.00005    -0.04 ns    -0.00
  d   10.0595   2.4319    0.1919  -0.0241   0.02189 -0.00134    -0.20 cor    0.09
  f    0.2921   0.0756    0.0001   0.0009  -0.00184  0.00001   -0.01
 sum  11.6753   3.8606    0.2094  -0.0275   0.02112 -0.00138    -9.13 v+c   -9.04
 E_band         2.25568106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2180   0.6154    0.0154  -0.0020  -0.00000  0.00000    -9.79 s      0.16
  p    1.0813   0.8734    0.0112  -0.0034   0.00118 -0.00005    -0.02 ns    -0.00
  d   16.5989   3.4842    0.6579  -0.0412   0.06371 -0.00161    -0.34 cor    0.16
  f    0.2827   0.0733   -0.0001   0.0009  -0.00180  0.00001   -0.01
 sum  18.1808   5.0463    0.6844  -0.0457   0.06309 -0.00164   -10.16 v+c  -10.00
 E_band         2.98758989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7532 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2269   0.6561    0.0166   0.0039  -0.00000 -0.00000    23.70 s    -54.72
  p    1.0781   0.9301    0.0133   0.0058   0.00132 -0.00011    -0.19 ns     0.25
  d   23.6529   4.6612    2.0461   0.4055   0.39682 -0.00813    -4.79 cor  -54.46
  f    0.2729   0.0708    0.0007   0.0011  -0.00174  0.00001   -0.01
 sum  25.2309   6.3182    2.0766   0.4163   0.39640 -0.00822    18.71 v+c  -35.75
 E_band         3.78777753 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.6175   9.0000             0.1295           -0.00405
 E_band         5.20818856 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.027605065621586     
 <SCF>:   QEL    21.848428039659485     
 <SCF>:   QEL    23.018093891470997     
 <SCF>:   QEL    23.887936783091323     
 <SCF>:   QEL    12.935850006659907     
 <SCF>:   QEL    21.860648535641491     
 <SCF>:   QEL    23.046317348950701     
 <SCF>:   QEL    24.318218988822110     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02761   0.02761   0.00000    1  -0.02133   0.01494
       2   721  22  21.84843  -0.15157  -0.00000    1  -0.02133   0.01494
       3   721  23  23.01809   0.01809   0.00000    1  -0.02133   0.01494
       4   721  24  23.88794  -0.11206   0.00000    1  -0.02133   0.01494
       5   721  13  12.93585  -0.06415   0.00000    2   0.02133  -0.01494
       6   721  22  21.86065  -0.13935  -0.00000    2   0.02133  -0.01494
       7   721  23  23.04632   0.04632   0.00000    2   0.02133  -0.01494
       8   721  24  24.31822   0.31822  -0.00000    2   0.02133  -0.01494

     total energy       -3090.24457320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766550
 *******************************************************************************

     rms-error for type  1:  V =  5.7795D-01     B =  3.8557D-03
     rms-error for type  2:  V =  7.0065D-01     B =  8.1476D-03
     rms-error for type  3:  V =  6.3468D-01     B =  1.2090D-02
     rms-error for type  4:  V =  1.9316D+00     B =  5.2333D-02
     rms-error for type  5:  V =  1.9462D+00     B =  4.0038D-03
     rms-error for type  6:  V =  1.4589D+00     B =  8.0895D-03
     rms-error for type  7:  V =  3.2309D-01     B =  1.0354D-02
     rms-error for type  8:  V =  2.5242D+00     B =  3.5814D-02
     iter.   3     average:  V =  2.5242D+00     B =  5.2333D-02

     execution time for last iteration        11.905 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   3 ERR 0.252E+01 0.523E-01 EF  0.75315 -0.01279 D  24.618 M   0.1295  -0.0040
     ETOT      -3090.24457320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.544

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.289162     2     2    core     -
          Al     1  13   2  s  1/2      -6.644438     2     4    core     -
          Al     1  13   2  p  1/2      -3.889424
          Al     1  13   2  p  3/2      -3.857137     6    10    core     -

          Ti     2  22   1  s  1/2    -355.478548     2     2    core     -
          Ti     2  22   2  s  1/2     -37.976670     2     4    core     -
          Ti     2  22   2  p  1/2     -31.533381
          Ti     2  22   2  p  3/2     -31.110358     6    10    core     -
          Ti     2  22   3  s  1/2      -3.267368     2    12    core     -
          Ti     2  22   3  p  1/2      -1.590813
          Ti     2  22   3  p  3/2      -1.543515     6    18    core     -

          V      3  23   1  s  1/2    -391.898768     2     2    core     -
          V      3  23   2  s  1/2     -42.837113     2     4    core     -
          V      3  23   2  p  1/2     -35.962784
          V      3  23   2  p  3/2     -35.442436     6    10    core     -
          V      3  23   3  s  1/2      -3.840324     2    12    core     -
          V      3  23   3  p  1/2      -1.991093
          V      3  23   3  p  3/2      -1.930589     6    18    core     -

          Cr     4  24   1  s  1/2    -430.190991     2     2    core     -
          Cr     4  24   2  s  1/2     -47.975348     2     4    core     -
          Cr     4  24   2  p  1/2     -40.670837
          Cr     4  24   2  p  3/2     -40.036707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.412419     2    12    core     -
          Cr     4  24   3  p  1/2      -2.387612
          Cr     4  24   3  p  3/2      -2.311581     6    18    core     -

          Al     5  13   1  s  1/2    -109.267687     2     2    core     -
          Al     5  13   2  s  1/2      -6.617277     2     4    core     -
          Al     5  13   2  p  1/2      -3.862493
          Al     5  13   2  p  3/2      -3.830178     6    10    core     -

          Ti     6  22   1  s  1/2    -355.542603     2     2    core     -
          Ti     6  22   2  s  1/2     -38.038457     2     4    core     -
          Ti     6  22   2  p  1/2     -31.595691
          Ti     6  22   2  p  3/2     -31.172625     6    10    core     -
          Ti     6  22   3  s  1/2      -3.304450     2    12    core     -
          Ti     6  22   3  p  1/2      -1.624395
          Ti     6  22   3  p  3/2      -1.576717     6    18    core     -

          V      7  23   1  s  1/2    -391.962475     2     2    core     -
          V      7  23   2  s  1/2     -42.898344     2     4    core     -
          V      7  23   2  p  1/2     -36.024598
          V      7  23   2  p  3/2     -35.504200     6    10    core     -
          V      7  23   3  s  1/2      -3.876804     2    12    core     -
          V      7  23   3  p  1/2      -2.024556
          V      7  23   3  p  3/2      -1.963649     6    18    core     -

          Cr     8  24   1  s  1/2    -430.224109     2     2    core     -
          Cr     8  24   2  s  1/2     -48.006505     2     4    core     -
          Cr     8  24   2  p  1/2     -40.702428
          Cr     8  24   2  p  3/2     -40.068259     6    10    core     -
          Cr     8  24   3  s  1/2      -4.427572     2    12    core     -
          Cr     8  24   3  p  1/2      -2.400942
          Cr     8  24   3  p  3/2      -2.324620     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28916740      -345265.937    -0.997
   1   1s1/2  1/2  -1   2    -109.28915618       345265.953     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.64444423       -23316.834    -1.000
   1   2s1/2  1/2  -1   3      -6.64443089        23316.831     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85714497        -3539.786    -1.000
   1   2p3/2 -1/2  -2   3      -3.85713965        -1180.417    -0.333
   1   2p1/2 -1/2   1   5      -3.88942129        -5997.967     0.333
   1   2p3/2  1/2  -2   3      -3.85713432         1179.441     0.334
   1   2p1/2  1/2   1   3      -3.88942661         5998.941    -0.333
   1   2p3/2  3/2  -2   3      -3.85712900         3539.787     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.47855042     -1761374.622    -0.992
   2   1s1/2  1/2  -1   2    -355.47854614      1761374.628     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -37.97668891      -154117.149    -0.999
   2   2s1/2  1/2  -1   2     -37.97665073       154117.334     0.999
                                                      0.185    -0.000

   2   2p3/2 -3/2  -2  10     -31.11037417       -25847.000    -0.998
   2   2p3/2 -1/2  -2   4     -31.11036365        -8616.211    -0.333
   2   2p1/2 -1/2   1   5     -31.53337550       -45068.874     0.332
   2   2p3/2  1/2  -2   3     -31.11035314         8615.134     0.333
   2   2p1/2  1/2   1   3     -31.53338585        45069.920    -0.332
   2   2p3/2  3/2  -2   2     -31.11034262        25847.032     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26742269       -21014.048    -1.000
   2   3s1/2  1/2  -1   3      -3.26731429        21014.013     1.000
                                                     -0.035     0.000

   2   3p3/2 -3/2  -2  14      -1.54356821        -2919.350    -1.000
   2   3p3/2 -1/2  -2   4      -1.54353240         -974.980    -0.331
   2   3p1/2 -1/2   1   5      -1.59079557        -5104.774     0.331
   2   3p3/2  1/2  -2   3      -1.54349664          971.262     0.335
   2   3p1/2  1/2   1   3      -1.59083138         5108.498    -0.335
   2   3p3/2  3/2  -2   3      -1.54346094         2919.342     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.155
                                      (S)             0.156
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000103

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.89877038     -2023760.052    -0.991
   3   1s1/2  1/2  -1   2    -391.89876523      2023760.067     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.83715132      -180148.822    -0.998
   3   2s1/2  1/2  -1   3     -42.83707444       180149.219     0.998
                                                      0.397    -0.000

   3   2p3/2 -3/2  -2   9     -35.44246690       -30278.206    -0.998
   3   2p3/2 -1/2  -2   3     -35.44244618       -10093.757    -0.333
   3   2p1/2 -1/2   1   5     -35.96277336       -53016.665     0.332
   3   2p3/2  1/2  -2   3     -35.44242547        10091.736     0.333
   3   2p1/2  1/2   1   3     -35.96279369        53018.618    -0.332
   3   2p3/2  3/2  -2   2     -35.44240476        30278.273     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.84042563       -25152.483    -1.000
   3   3s1/2  1/2  -1   3      -3.84022295        25152.379     1.000
                                                     -0.104     0.000

   3   3p3/2 -3/2  -2  14      -1.93068859        -3546.322    -1.000
   3   3p3/2 -1/2  -2   4      -1.93062188        -1185.409    -0.330
   3   3p1/2 -1/2   1   5      -1.99106001        -6228.007     0.330
   3   3p3/2  1/2  -2   3      -1.93055531         1178.830     0.336
   3   3p1/2  1/2   1   3      -1.99112673         6234.608    -0.336
   3   3p3/2  3/2  -2   3      -1.93048889         3546.299     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.307
                                      (S)             0.309
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000081

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19088307     -2312253.418    -0.990
   4   1s1/2  1/2  -1   2    -430.19109904      2312250.439     0.990
                                                     -2.979     0.000

   4   2s1/2 -1/2  -1   7     -47.96781058      -209255.532    -0.998
   4   2s1/2  1/2  -1   3     -47.98288716       209173.055     0.998
                                                    -82.477     0.000

   4   2p3/2 -3/2  -2   9     -40.03077086       -35219.747    -0.998
   4   2p3/2 -1/2  -2   4     -40.03468068       -11558.366    -0.349
   4   2p1/2 -1/2   1   5     -40.67282197       -62101.342     0.348
   4   2p3/2  1/2  -2   3     -40.03863786        11926.960     0.316
   4   2p1/2  1/2   1   3     -40.66895028        61746.900    -0.315
   4   2p3/2  3/2  -2   3     -40.04264420        35205.805     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.39450563       -29770.587    -1.000
   4   3s1/2  1/2  -1   3      -4.43033252        29802.493     1.000
                                                     31.906    -0.000

   4   3p3/2 -3/2  -2  13      -2.29411898        -4242.986    -1.000
   4   3p3/2 -1/2  -2   4      -2.30276177        -1163.854    -0.644
   4   3p1/2 -1/2   1   5      -2.39645745        -7753.671     0.643
   4   3p3/2  1/2  -2   4      -2.31342316         2325.770    -0.133
   4   3p1/2  1/2   1   4      -2.38574892         6584.488     0.134
   4   3p3/2  3/2  -2   3      -2.32904598         4250.306     1.000
                                                      0.053    -0.000

  ---------------------------------------------------------
                                                    -53.286
                                      (S)           -53.550
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004592

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26769158      -345268.687    -0.997
   5   1s1/2  1/2  -1   2    -109.26768262       345268.694     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.61728229       -23329.252    -1.000
   5   2s1/2  1/2  -1   3      -6.61727143        23329.253     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83018436        -3542.680    -1.000
   5   2p3/2 -1/2  -2   3      -3.83018010        -1181.284    -0.333
   5   2p1/2 -1/2   1   5      -3.86249134        -6002.921     0.333
   5   2p3/2  1/2  -2   3      -3.83017584         1180.503     0.334
   5   2p1/2  1/2   1   3      -3.86249560         6003.700    -0.333
   5   2p3/2  3/2  -2   3      -3.83017158         3542.682     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.54260424     -1761374.848    -0.992
   6   1s1/2  1/2  -1   2    -355.54260224      1761374.849     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.03847517      -154132.937    -0.999
   6   2s1/2  1/2  -1   2     -38.03843936       154133.123     0.999
                                                      0.186    -0.000

   6   2p3/2 -3/2  -2  10     -31.17263909       -25849.625    -0.998
   6   2p3/2 -1/2  -2   4     -31.17262947        -8617.040    -0.333
   6   2p1/2 -1/2   1   5     -31.59568672       -45073.362     0.332
   6   2p3/2  1/2  -2   3     -31.17261986         8616.055     0.333
   6   2p1/2  1/2   1   3     -31.59569616        45074.315    -0.332
   6   2p3/2  3/2  -2   2     -31.17261024        25849.657     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30450427       -21105.495    -1.000
   6   3s1/2  1/2  -1   3      -3.30439640        21105.488     1.000
                                                     -0.007     0.000

   6   3p3/2 -3/2  -2  14      -1.57677032        -2939.582    -1.000
   6   3p3/2 -1/2  -2   4      -1.57673446         -981.726    -0.331
   6   3p1/2 -1/2   1   5      -1.62437692        -5139.455     0.331
   6   3p3/2  1/2  -2   3      -1.57669865          978.007     0.335
   6   3p1/2  1/2   1   3      -1.62441276         5143.176    -0.335
   6   3p3/2  3/2  -2   3      -1.57666289         2939.579     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.180
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000082

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.96247650     -2023760.412    -0.991
   7   1s1/2  1/2  -1   2    -391.96247346      2023760.422     0.991
                                                      0.010    -0.000

   7   2s1/2 -1/2  -1   7     -42.89837986      -180166.124    -0.998
   7   2s1/2  1/2  -1   2     -42.89830757       180166.509     0.998
                                                      0.385    -0.000

   7   2p3/2 -3/2  -2   9     -35.50422838       -30281.061    -0.998
   7   2p3/2 -1/2  -2   3     -35.50420913       -10094.636    -0.333
   7   2p1/2 -1/2   1   5     -36.02458862       -53021.576     0.332
   7   2p3/2  1/2  -2   3     -35.50418989        10092.759     0.333
   7   2p1/2  1/2   1   3     -36.02460748        53023.387    -0.332
   7   2p3/2  3/2  -2   2     -35.50417064        30281.126     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87690104       -25248.699    -1.000
   7   3s1/2  1/2  -1   3      -3.87670611        25248.616     1.000
                                                     -0.084     0.000

   7   3p3/2 -3/2  -2  14      -1.96374495        -3567.865    -1.000
   7   3p3/2 -1/2  -2   4      -1.96368071        -1192.465    -0.330
   7   3p1/2 -1/2   1   5      -2.02452371        -6265.113     0.330
   7   3p3/2  1/2  -2   3      -1.96361661         1186.134     0.336
   7   3p1/2  1/2   1   3      -2.02458794         6271.463    -0.336
   7   3p3/2  3/2  -2   3      -1.96355264         3567.845     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.310
                                      (S)             0.311
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000059

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22400015     -2312254.265    -0.990
   8   1s1/2  1/2  -1   2    -430.22421810      2312251.261     0.990
                                                     -3.004     0.000

   8   2s1/2 -1/2  -1   7     -47.99890258      -209268.180    -0.998
   8   2s1/2  1/2  -1   3     -48.01410956       209184.993     0.998
                                                    -83.188     0.000

   8   2p3/2 -3/2  -2   9     -40.06227201       -35221.860    -0.998
   8   2p3/2 -1/2  -2   4     -40.06621513       -11557.549    -0.349
   8   2p1/2 -1/2   1   5     -40.70443040       -62106.280     0.348
   8   2p3/2  1/2  -2   3     -40.07020643        11929.321     0.316
   8   2p1/2  1/2   1   3     -40.70052534        61748.782    -0.315
   8   2p3/2  3/2  -2   3     -40.07424773        35207.798     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.40949588       -29837.191    -1.000
   8   3s1/2  1/2  -1   3      -4.44564951        29869.192     1.000
                                                     32.001    -0.000

   8   3p3/2 -3/2  -2  13      -2.30698965        -4258.025    -1.000
   8   3p3/2 -1/2  -2   4      -2.31570166        -1167.790    -0.645
   8   3p1/2 -1/2   1   5      -2.40988629        -7780.595     0.645
   8   3p3/2  1/2  -2   4      -2.32645562         2340.909    -0.136
   8   3p1/2  1/2   1   4      -2.39908531         6600.196     0.136
   8   3p3/2  3/2  -2   3      -2.34225327         4265.344     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -53.940
                                      (S)           -54.191
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003676


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0405993868
                  INT       -0.0405993868     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010848954
                  INT       -0.0010848954     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000327858
                  INT        0.0000327858     RAT   1.0000000000
 IT   2  charge   DNS       -0.0152730704
                  INT       -0.0152730704     RAT   1.0000000000
 IT   2  spin     DNS       -0.0030549737
                  INT       -0.0030549737     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003526878
                  INT       -0.0003526878     RAT   1.0000000000
 IT   3  charge   DNS       -0.0010668394
                  INT       -0.0010668394     RAT   1.0000000000
 IT   3  spin     DNS       -0.0070794620
                  INT       -0.0070794620     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000147250
                  INT        0.0000147250     RAT   1.0000000000
 IT   4  charge   DNS       -0.0013029464
                  INT       -0.0013029464     RAT   1.0000000000
 IT   4  spin     DNS       -0.0100940179
                  INT       -0.0100940179     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002117957
                  INT        0.0002117957     RAT   1.0000000000
 IT   5  charge   DNS       -0.0386995177
                  INT       -0.0386995177     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012807716
                  INT       -0.0012807716     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000304320
                  INT       -0.0000304320     RAT   1.0000000000
 IT   6  charge   DNS       -0.0660530811
                  INT       -0.0660530811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0051320583
                  INT       -0.0051320583     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001467198
                  INT       -0.0001467198     RAT   1.0000000000
 IT   7  charge   DNS       -0.0696143885
                  INT       -0.0696143885     RAT   1.0000000000
 IT   7  spin     DNS       -0.0069737550
                  INT       -0.0069737550     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0003040076
                  INT       -0.0003040076     RAT   1.0000000000
 IT   8  charge   DNS       -0.0605446665
                  INT       -0.0605446665     RAT   1.0000000000
 IT   8  spin     DNS        0.0034091160
                  INT        0.0034091160     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0015785598
                  INT       -0.0015785598     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1427048794
 <SCF>:     TOTDOSEF    23.5187087309  TOTDOSEFX   23.5187087309

 <CHRDNS>:  TOTNOS       9.1427048794  DQ           0.1427048794
 <CHRDNS>:  TOTDOS      23.5187087309  TOTDOSX     23.5187087309


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14270488 els.
 E_F CORRECTION     -0.00606772
 NEW FERMI ENERGY    0.74708680


  33 E= 0.7471 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0879   1.0391    0.0072  -0.0023  -0.00000  0.00000    -6.09 s      0.01
  p    1.0310   1.5540    0.0455  -0.0092   0.00061 -0.00002     0.03 ns     0.00
  d    1.4626   0.3418    0.1140   0.0017  -0.00298 -0.00001    -0.02 cor    0.01
  f    0.3671   0.0634    0.0192   0.0006  -0.00067  0.00005   -0.01
 sum   2.9486   2.9983    0.1858  -0.0091  -0.00304  0.00001    -6.09 v+c   -6.07
 E_band         1.40843880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0939   0.5743    0.0038  -0.0024  -0.00000  0.00000   -11.96 s      0.16
  p    1.3373   0.7142   -0.0572  -0.0035   0.00037 -0.00007    -0.06 ns    -0.00
  d   14.2383   2.4824   -1.4697  -0.0094   0.09012 -0.00196    -0.35 cor    0.15
  f    0.3637   0.0720    0.0191   0.0006  -0.00036  0.00005   -0.01
 sum  16.0332   3.8428   -1.5040  -0.0148   0.09012 -0.00198   -12.37 v+c  -12.22
 E_band         2.33801106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0905   0.6300    0.0043  -0.0024  -0.00000  0.00000   -12.21 s      0.31
  p    1.2294   0.8048   -0.0309  -0.0046   0.00037 -0.00006    -0.02 ns    -0.00
  d   12.3424   3.5034   -0.7831  -0.0368   0.07288 -0.00047    -0.00 cor    0.31
  f    0.3602   0.0693    0.0187   0.0006  -0.00040  0.00005   -0.01
 sum  14.0225   5.0075   -0.7911  -0.0433   0.07285 -0.00047   -12.25 v+c  -11.94
 E_band         3.06061188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0897   0.6752    0.0041   0.0033  -0.00000 -0.00000    22.39 s    -53.55
  p    1.1845   0.8721   -0.0244   0.0044   0.00048 -0.00012    -0.20 ns     0.26
  d   10.8389   4.5684   -1.0640   0.2706   0.10012 -0.00260    -1.99 cor  -53.29
  f    0.3531   0.0667    0.0202   0.0008  -0.00036  0.00005   -0.01
 sum  12.4662   6.1825   -1.0641   0.2791   0.10024 -0.00267    20.19 v+c  -33.09
 E_band         3.76768255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2672   0.9897    0.0304  -0.0027  -0.00000  0.00000    -7.13 s      0.01
  p    1.0705   1.4803    0.0438  -0.0085  -0.00008 -0.00002     0.03 ns     0.00
  d    1.5257   0.3940   -0.0980   0.0022  -0.00524 -0.00022    -0.03 cor    0.01
  f    0.2552   0.0671   -0.0076   0.0008  -0.00130  0.00000   -0.01
 sum   3.1187   2.9311   -0.0313  -0.0082  -0.00662 -0.00024    -7.14 v+c   -7.13
 E_band         1.35490316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1864   0.5616    0.0145  -0.0020  -0.00000  0.00000    -9.56 s      0.18
  p    1.1171   0.7870   -0.0230  -0.0032  -0.00050 -0.00003    -0.01 ns    -0.00
  d    9.3649   2.4591    0.0637  -0.0300  -0.00934 -0.00081    -0.08 cor    0.18
  f    0.2890   0.0758   -0.0075   0.0009  -0.00139 -0.00000   -0.01
 sum  10.9574   3.8835    0.0477  -0.0343  -0.01123 -0.00084    -9.65 v+c   -9.48
 E_band         2.25135388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1920   0.6126    0.0159  -0.0021  -0.00000  0.00000   -10.46 s      0.31
  p    1.0744   0.8649   -0.0094  -0.0040  -0.00047 -0.00002     0.01 ns    -0.00
  d   14.8681   3.4703    0.6439  -0.0489  -0.01916 -0.00075    -0.06 cor    0.31
  f    0.2796   0.0733   -0.0075   0.0008  -0.00136 -0.00000   -0.01
 sum  16.4141   5.0211    0.6429  -0.0543  -0.02099 -0.00078   -10.52 v+c  -10.21
 E_band         2.94905671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7471 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1994   0.6482    0.0172   0.0036  -0.00000 -0.00000    22.40 s    -54.19
  p    1.0690   0.9122   -0.0069   0.0049  -0.00039 -0.00009    -0.15 ns     0.25
  d   21.3441   4.3912    2.9990   0.3811   0.11430 -0.00863    -4.85 cor  -53.94
  f    0.2694   0.0705   -0.0065   0.0011  -0.00132  0.00000   -0.01
 sum  22.8818   6.0221    3.0029   0.3907   0.11259 -0.00871    17.39 v+c  -36.55
 E_band         3.58213113 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.5187   9.0000             0.1192           -0.00350
 E_band         5.17175604 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.998330918628607     
 <SCF>:   QEL    21.842837811900367     
 <SCF>:   QEL    23.007502618133625     
 <SCF>:   QEL    24.182485794977904     
 <SCF>:   QEL    12.931140050843254     
 <SCF>:   QEL    21.883484015367014     
 <SCF>:   QEL    23.021105637075554     
 <SCF>:   QEL    24.022119751515589     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99833  -0.00167  -0.00000    1   0.04298  -0.03011
       2   721  22  21.84284  -0.15716   0.00000    1   0.04298  -0.03011
       3   721  23  23.00750   0.00750   0.00000    1   0.04298  -0.03011
       4   721  24  24.18249   0.18249  -0.00000    1   0.04298  -0.03011
       5   721  13  12.93114  -0.06886   0.00000    2  -0.04298   0.03011
       6   721  22  21.88348  -0.11652  -0.00000    2  -0.04298   0.03011
       7   721  23  23.02111   0.02111  -0.00000    2  -0.04298   0.03011
       8   721  24  24.02212   0.02212  -0.00000    2  -0.04298   0.03011

     total energy       -3090.26756289

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.764367
 *******************************************************************************

     rms-error for type  1:  V =  4.4285D-01     B =  4.7580D-03
     rms-error for type  2:  V =  1.3343D+00     B =  4.6384D-03
     rms-error for type  3:  V =  3.9317D-01     B =  1.0463D-02
     rms-error for type  4:  V =  1.0832D+00     B =  5.3485D-02
     rms-error for type  5:  V =  1.2598D+00     B =  4.4708D-03
     rms-error for type  6:  V =  5.1042D-01     B =  1.0211D-02
     rms-error for type  7:  V =  4.8760D-01     B =  1.2380D-02
     rms-error for type  8:  V =  7.1687D-01     B =  3.5787D-02
     iter.   4     average:  V =  1.3343D+00     B =  5.3485D-02

     execution time for last iteration        11.906 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   4 ERR 0.133E+01 0.535E-01 EF  0.74709 -0.00607 D  23.519 M   0.1192  -0.0035
     ETOT      -3090.26756289    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.555

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.293883     2     2    core     -
          Al     1  13   2  s  1/2      -6.648962     2     4    core     -
          Al     1  13   2  p  1/2      -3.893908
          Al     1  13   2  p  3/2      -3.861617     6    10    core     -

          Ti     2  22   1  s  1/2    -355.498711     2     2    core     -
          Ti     2  22   2  s  1/2     -37.996072     2     4    core     -
          Ti     2  22   2  p  1/2     -31.552951
          Ti     2  22   2  p  3/2     -31.129914     6    10    core     -
          Ti     2  22   3  s  1/2      -3.279987     2    12    core     -
          Ti     2  22   3  p  1/2      -1.602690
          Ti     2  22   3  p  3/2      -1.555306     6    18    core     -

          V      3  23   1  s  1/2    -391.917909     2     2    core     -
          V      3  23   2  s  1/2     -42.855594     2     4    core     -
          V      3  23   2  p  1/2     -35.981446
          V      3  23   2  p  3/2     -35.461082     6    10    core     -
          V      3  23   3  s  1/2      -3.851073     2    12    core     -
          V      3  23   3  p  1/2      -2.001133
          V      3  23   3  p  3/2      -1.940527     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200529     2     2    core     -
          Cr     4  24   2  s  1/2     -47.986916     2     4    core     -
          Cr     4  24   2  p  1/2     -40.682236
          Cr     4  24   2  p  3/2     -40.048116     6    10    core     -
          Cr     4  24   3  s  1/2      -4.419526     2    12    core     -
          Cr     4  24   3  p  1/2      -2.394161
          Cr     4  24   3  p  3/2      -2.318042     6    18    core     -

          Al     5  13   1  s  1/2    -109.278017     2     2    core     -
          Al     5  13   2  s  1/2      -6.626643     2     4    core     -
          Al     5  13   2  p  1/2      -3.871856
          Al     5  13   2  p  3/2      -3.839534     6    10    core     -

          Ti     6  22   1  s  1/2    -355.557935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.053540     2     4    core     -
          Ti     6  22   2  p  1/2     -31.610866
          Ti     6  22   2  p  3/2     -31.187791     6    10    core     -
          Ti     6  22   3  s  1/2      -3.313982     2    12    core     -
          Ti     6  22   3  p  1/2      -1.633292
          Ti     6  22   3  p  3/2      -1.585542     6    18    core     -

          V      7  23   1  s  1/2    -391.977548     2     2    core     -
          V      7  23   2  s  1/2     -42.913235     2     4    core     -
          V      7  23   2  p  1/2     -36.039594
          V      7  23   2  p  3/2     -35.519185     6    10    core     -
          V      7  23   3  s  1/2      -3.885348     2    12    core     -
          V      7  23   3  p  1/2      -2.032487
          V      7  23   3  p  3/2      -1.971494     6    18    core     -

          Cr     8  24   1  s  1/2    -430.242694     2     2    core     -
          Cr     8  24   2  s  1/2     -48.027107     2     4    core     -
          Cr     8  24   2  p  1/2     -40.722877
          Cr     8  24   2  p  3/2     -40.088717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.442408     2    12    core     -
          Cr     8  24   3  p  1/2      -2.415060
          Cr     8  24   3  p  3/2      -2.338624     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29389130      -345266.433    -0.997
   1   1s1/2  1/2  -1   2    -109.29387565       345266.458     0.997
                                                      0.025    -0.000

   1   2s1/2 -1/2  -1  12      -6.64897103       -23318.519    -1.000
   1   2s1/2  1/2  -1   3      -6.64895224        23318.516     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.86162866        -3540.148    -1.000
   1   2p3/2 -1/2  -2   4      -3.86162114        -1180.740    -0.333
   1   2p1/2 -1/2   1   5      -3.89390396        -5998.370     0.332
   1   2p3/2  1/2  -2   3      -3.86161362         1179.361     0.334
   1   2p1/2  1/2   1   3      -3.89391148         5999.746    -0.334
   1   2p3/2  3/2  -2   3      -3.86160611         3540.150     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.49871463     -1761374.861    -0.992
   2   1s1/2  1/2  -1   2    -355.49870835      1761374.870     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -37.99609537      -154122.226    -0.999
   2   2s1/2  1/2  -1   2     -37.99604859       154122.448     0.999
                                                      0.222    -0.000

   2   2p3/2 -3/2  -2  10     -31.12993382       -25847.842    -0.998
   2   2p3/2 -1/2  -2   4     -31.12992081        -8616.620    -0.333
   2   2p1/2 -1/2   1   5     -31.55294451       -45070.179     0.332
   2   2p3/2  1/2  -2   3     -31.12990780         8615.287     0.333
   2   2p1/2  1/2   1   3     -31.55295732        45071.474    -0.332
   2   2p3/2  3/2  -2   2     -31.12989479        25847.879     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28005317       -21036.149    -1.000
   2   3s1/2  1/2  -1   3      -3.27992039        21036.106     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.55537228        -2924.329    -1.000
   2   3p3/2 -1/2  -2   4      -1.55532832         -977.066    -0.331
   2   3p1/2 -1/2   1   5      -1.60266802        -5112.881     0.331
   2   3p3/2  1/2  -2   3      -1.55528444          972.503     0.336
   2   3p1/2  1/2   1   3      -1.60271196         5117.451    -0.336
   2   3p3/2  3/2  -2   3      -1.55524063         2924.320     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.187
                                      (S)             0.189
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000131

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.91791305     -2023759.974    -0.991
   3   1s1/2  1/2  -1   2    -391.91790551      2023759.999     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.85564831      -180154.648    -0.998
   3   2s1/2  1/2  -1   3     -42.85553952       180155.209     0.998
                                                      0.561    -0.000

   3   2p3/2 -3/2  -2   9     -35.46112624       -30279.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.46109689       -10094.489    -0.333
   3   2p1/2 -1/2   1   5     -35.98143193       -53017.833     0.332
   3   2p3/2  1/2  -2   3     -35.46106754        10091.626     0.333
   3   2p1/2  1/2   1   3     -35.98146074        53020.600    -0.332
   3   2p3/2  3/2  -2   2     -35.46103819        30279.218     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85121668       -25178.708    -1.000
   3   3s1/2  1/2  -1   3      -3.85092889        25178.565     1.000
                                                     -0.142     0.000

   3   3p3/2 -3/2  -2  14      -1.94066906        -3552.104    -1.000
   3   3p3/2 -1/2  -2   4      -1.94057415        -1188.737    -0.329
   3   3p1/2 -1/2   1   5      -2.00108558        -6236.541     0.329
   3   3p3/2  1/2  -2   3      -1.94047953         1179.386     0.337
   3   3p1/2  1/2   1   3      -2.00118040         6245.922    -0.337
   3   3p3/2  3/2  -2   3      -1.94038521         3552.072     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.440
                                      (S)             0.443
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000117

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20042651     -2312249.422    -0.990
   4   1s1/2  1/2  -1   2    -430.20063132      2312246.520     0.990
                                                     -2.903     0.000

   4   2s1/2 -1/2  -1   7     -47.97951612      -209254.312    -0.998
   4   2s1/2  1/2  -1   3     -47.99431827       209173.263     0.998
                                                    -81.048     0.000

   4   2p3/2 -3/2  -2   9     -40.04228994       -35219.162    -0.998
   4   2p3/2 -1/2  -2   4     -40.04612843       -11561.430    -0.349
   4   2p1/2 -1/2   1   5     -40.68418322       -62097.397     0.348
   4   2p3/2  1/2  -2   3     -40.05001257        11923.216     0.316
   4   2p1/2  1/2   1   3     -40.68038310        61749.517    -0.315
   4   2p3/2  3/2  -2   3     -40.05394405        35205.463     0.998
                                                      0.207     0.000

   4   3s1/2 -1/2  -1  10      -4.40193615       -29792.719    -1.000
   4   3s1/2  1/2  -1   3      -4.43711733        29824.133     1.000
                                                     31.413    -0.000

   4   3p3/2 -3/2  -2  13      -2.30089436        -4247.953    -1.000
   4   3p3/2 -1/2  -2   4      -2.30942736        -1165.903    -0.639
   4   3p1/2 -1/2   1   5      -2.40280141        -7761.628     0.639
   4   3p3/2  1/2  -2   4      -2.31992934         2305.436    -0.124
   4   3p1/2  1/2   1   4      -2.39225307         6614.946     0.124
   4   3p3/2  3/2  -2   3      -2.33519182         4255.152     1.000
                                                      0.050    -0.000

  ---------------------------------------------------------
                                                    -52.281
                                      (S)           -52.538
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004469

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27802389      -345269.646    -0.997
   5   1s1/2  1/2  -1   2    -109.27801061       345269.660     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.62665100       -23332.250    -1.000
   5   2s1/2  1/2  -1   3      -6.62663479        23332.251     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83954403        -3543.359    -1.000
   5   2p3/2 -1/2  -2   3      -3.83953763        -1181.707    -0.333
   5   2p1/2 -1/2   1   5      -3.87185323        -6003.863     0.332
   5   2p3/2  1/2  -2   3      -3.83953124         1180.534     0.334
   5   2p1/2  1/2   1   3      -3.87185961         6005.032    -0.334
   5   2p3/2  3/2  -2   3      -3.83952485         3543.362     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.55793656     -1761374.643    -0.992
   6   1s1/2  1/2  -1   2    -355.55793267      1761374.649     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.05356825      -154136.476    -0.999
   6   2s1/2  1/2  -1   2     -38.05351089       154136.770     0.999
                                                      0.294    -0.000

   6   2p3/2 -3/2  -2  10     -31.18781391       -25850.158    -0.998
   6   2p3/2 -1/2  -2   3     -31.18779839        -8617.522    -0.333
   6   2p1/2 -1/2   1   5     -31.61085874       -45073.979     0.332
   6   2p3/2  1/2  -2   3     -31.18778287         8615.933     0.333
   6   2p1/2  1/2   1   3     -31.61087398        45075.518    -0.332
   6   2p3/2  3/2  -2   2     -31.18776735        25850.208     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.31406752       -21124.395    -1.000
   6   3s1/2  1/2  -1   3      -3.31389565        21124.381     1.000
                                                     -0.014     0.000

   6   3p3/2 -3/2  -2  14      -1.58562770        -2943.853    -1.000
   6   3p3/2 -1/2  -2   4      -1.58557045         -984.264    -0.330
   6   3p1/2 -1/2   1   5      -1.63326374        -5145.654     0.330
   6   3p3/2  1/2  -2   3      -1.58551333          978.333     0.336
   6   3p1/2  1/2   1   3      -1.63332090         5151.588    -0.336
   6   3p3/2  3/2  -2   3      -1.58545636         2943.848     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000136

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.97755109     -2023759.940    -0.991
   7   1s1/2  1/2  -1   2    -391.97754581      2023759.959     0.991
                                                      0.020    -0.000

   7   2s1/2 -1/2  -1   7     -42.91329240      -180170.275    -0.998
   7   2s1/2  1/2  -1   3     -42.91317729       180170.885     0.998
                                                      0.610    -0.000

   7   2p3/2 -3/2  -2   9     -35.51923112       -30281.656    -0.998
   7   2p3/2 -1/2  -2   3     -35.51920039       -10095.401    -0.333
   7   2p1/2 -1/2   1   5     -36.03957903       -53022.064     0.332
   7   2p3/2  1/2  -2   3     -35.51916966        10092.404     0.333
   7   2p1/2  1/2   1   3     -36.03960916        53024.957    -0.332
   7   2p3/2  3/2  -2   2     -35.51913893        30281.759     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88550160       -25271.132    -1.000
   7   3s1/2  1/2  -1   3      -3.88519343        25270.992     1.000
                                                     -0.140     0.000

   7   3p3/2 -3/2  -2  14      -1.97164575        -3572.842    -1.000
   7   3p3/2 -1/2  -2   4      -1.97154409        -1195.982    -0.329
   7   3p1/2 -1/2   1   5      -2.03243686        -6271.792     0.329
   7   3p3/2  1/2  -2   3      -1.97144277         1185.975     0.338
   7   3p1/2  1/2   1   3      -2.03253839         6281.830    -0.337
   7   3p3/2  3/2  -2   3      -1.97134179         3572.809     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.487
                                      (S)             0.489
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000094

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24258968     -2312250.179    -0.990
   8   1s1/2  1/2  -1   2    -430.24279819      2312247.227     0.990
                                                     -2.951     0.000

   8   2s1/2 -1/2  -1   7     -48.01958305      -209268.015    -0.998
   8   2s1/2  1/2  -1   3     -48.03463296       209185.610     0.998
                                                    -82.405     0.000

   8   2p3/2 -3/2  -2   9     -40.08279321       -35221.431    -0.998
   8   2p3/2 -1/2  -2   4     -40.08669506       -11559.289    -0.349
   8   2p1/2 -1/2   1   5     -40.72485753       -62103.806     0.348
   8   2p3/2  1/2  -2   3     -40.09064409        11927.122     0.316
   8   2p1/2  1/2   1   3     -40.72099392        61750.111    -0.315
   8   2p3/2  3/2  -2   3     -40.09464207        35207.503     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  10      -4.42451259       -29865.143    -1.000
   8   3s1/2  1/2  -1   3      -4.46030361        29896.876     1.000
                                                     31.733    -0.000

   8   3p3/2 -3/2  -2  13      -2.32116878        -4264.388    -1.000
   8   3p3/2 -1/2  -2   4      -2.32982192        -1169.917    -0.642
   8   3p1/2 -1/2   1   5      -2.42388670        -7791.397     0.642
   8   3p3/2  1/2  -2   4      -2.34048878         2330.439    -0.131
   8   3p1/2  1/2   1   4      -2.41317330         6623.666     0.131
   8   3p3/2  3/2  -2   3      -2.35608065         4271.634     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -53.378
                                      (S)           -53.624
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003576


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0396915244
                  INT       -0.0396915244     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010077881
                  INT       -0.0010077881     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000289450
                  INT        0.0000289450     RAT   1.0000000000
 IT   2  charge   DNS       -0.0152513800
                  INT       -0.0152513800     RAT   1.0000000000
 IT   2  spin     DNS       -0.0036402751
                  INT       -0.0036402751     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003020923
                  INT       -0.0003020923     RAT   1.0000000000
 IT   3  charge   DNS       -0.0012677158
                  INT       -0.0012677158     RAT   1.0000000000
 IT   3  spin     DNS       -0.0072597288
                  INT       -0.0072597288     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000462359
                  INT        0.0000462359     RAT   1.0000000000
 IT   4  charge   DNS       -0.0004306769
                  INT       -0.0004306769     RAT   1.0000000000
 IT   4  spin     DNS       -0.0098497199
                  INT       -0.0098497199     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002444622
                  INT        0.0002444622     RAT   1.0000000000
 IT   5  charge   DNS       -0.0381192588
                  INT       -0.0381192588     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012335460
                  INT       -0.0012335460     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000345586
                  INT       -0.0000345586     RAT   1.0000000000
 IT   6  charge   DNS       -0.0648719580
                  INT       -0.0648719580     RAT   1.0000000000
 IT   6  spin     DNS       -0.0049610394
                  INT       -0.0049610394     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001639659
                  INT       -0.0001639659     RAT   1.0000000000
 IT   7  charge   DNS       -0.0678418923
                  INT       -0.0678418923     RAT   1.0000000000
 IT   7  spin     DNS       -0.0066992046
                  INT       -0.0066992046     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0003060752
                  INT       -0.0003060752     RAT   1.0000000000
 IT   8  charge   DNS       -0.0543960214
                  INT       -0.0543960214     RAT   1.0000000000
 IT   8  spin     DNS        0.0050380516
                  INT        0.0050380516     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0014878789
                  INT       -0.0014878789     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1429261433
 <SCF>:     TOTDOSEF    24.0146611092  TOTDOSEFX   24.0146611092

 <CHRDNS>:  TOTNOS       9.1429261433  DQ           0.1429261433
 <CHRDNS>:  TOTDOS      24.0146611092  TOTDOSX     24.0146611092


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14292614 els.
 E_F CORRECTION     -0.00595162
 NEW FERMI ENERGY    0.74113518


  33 E= 0.7411 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0891   1.0373    0.0074  -0.0022  -0.00000  0.00000    -5.99 s      0.02
  p    1.0597   1.5439    0.0441  -0.0091   0.00096 -0.00002     0.04 ns     0.00
  d    1.4575   0.3371    0.1081   0.0018  -0.00395 -0.00003    -0.02 cor    0.02
  f    0.3661   0.0629    0.0170   0.0007  -0.00112  0.00004   -0.01
 sum   2.9725   2.9813    0.1766  -0.0089  -0.00411 -0.00001    -5.98 v+c   -5.96
 E_band         1.39048507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0967   0.5743    0.0042  -0.0024  -0.00000  0.00000   -11.91 s      0.19
  p    1.4104   0.7096   -0.0627  -0.0034   0.00086 -0.00007    -0.06 ns    -0.00
  d   14.2236   2.5059   -1.3930  -0.0136   0.09720 -0.00179    -0.30 cor    0.19
  f    0.3642   0.0715    0.0173   0.0006  -0.00083  0.00005   -0.01
 sum  16.0949   3.8614   -1.4342  -0.0188   0.09724 -0.00182   -12.29 v+c  -12.10
 E_band         2.33124506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0932   0.6284    0.0046  -0.0024  -0.00000  0.00000   -12.21 s      0.44
  p    1.2947   0.7972   -0.0355  -0.0045   0.00084 -0.00006    -0.02 ns    -0.00
  d   12.5826   3.5095   -0.6996  -0.0396   0.07609 -0.00032     0.05 cor    0.44
  f    0.3597   0.0687    0.0169   0.0006  -0.00086  0.00004   -0.01
 sum  14.3303   5.0039   -0.7135  -0.0460   0.07606 -0.00033   -12.20 v+c  -11.76
 E_band         3.03562356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0926   0.6715    0.0044   0.0031  -0.00000 -0.00000    21.71 s    -52.54
  p    1.2477   0.8604   -0.0296   0.0043   0.00094 -0.00012    -0.19 ns     0.26
  d   11.3059   4.5302   -1.0503   0.2706   0.10691 -0.00266    -2.03 cor  -52.28
  f    0.3517   0.0661    0.0183   0.0008  -0.00081  0.00005   -0.01
 sum  12.9978   6.1282   -1.0573   0.2789   0.10705 -0.00273    19.48 v+c  -32.80
 E_band         3.71123346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2650   0.9906    0.0289  -0.0026  -0.00000  0.00000    -6.93 s      0.01
  p    1.0871   1.4765    0.0421  -0.0083   0.00019 -0.00002     0.03 ns     0.00
  d    1.5498   0.3881   -0.0951   0.0023  -0.00555 -0.00022    -0.03 cor    0.01
  f    0.2581   0.0662   -0.0075   0.0008  -0.00143  0.00000   -0.01
 sum   3.1600   2.9214   -0.0315  -0.0079  -0.00679 -0.00024    -6.94 v+c   -6.93
 E_band         1.33859576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1882   0.5602    0.0142  -0.0019  -0.00000  0.00000    -9.32 s      0.29
  p    1.1581   0.7805   -0.0263  -0.0030  -0.00027 -0.00003    -0.01 ns    -0.00
  d    9.5443   2.4598    0.0594  -0.0290  -0.00434 -0.00087    -0.09 cor    0.28
  f    0.2918   0.0747   -0.0074   0.0008  -0.00153 -0.00000   -0.01
 sum  11.1824   3.8751    0.0399  -0.0331  -0.00615 -0.00090    -9.44 v+c   -9.15
 E_band         2.23162709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.6099    0.0155  -0.0021  -0.00000  0.00000   -10.23 s      0.49
  p    1.1120   0.8558   -0.0125  -0.0039  -0.00023 -0.00002     0.01 ns    -0.00
  d   15.0236   3.4628    0.6100  -0.0481  -0.00899 -0.00077    -0.07 cor    0.49
  f    0.2820   0.0721   -0.0074   0.0008  -0.00150 -0.00000   -0.01
 sum  16.6111   5.0007    0.6056  -0.0532  -0.01072 -0.00080   -10.30 v+c   -9.81
 E_band         2.91876956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7411 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.6472    0.0167   0.0037  -0.00000 -0.00000    22.44 s    -53.62
  p    1.1033   0.9057   -0.0098   0.0050  -0.00014 -0.00009    -0.16 ns     0.25
  d   21.8037   4.5451    2.8263   0.3918   0.16938 -0.00777    -4.59 cor  -53.38
  f    0.2720   0.0695   -0.0064   0.0011  -0.00145  0.00000   -0.01
 sum  23.3796   6.1674    2.8268   0.4015   0.16779 -0.00786    17.68 v+c  -35.70
 E_band         3.64675754 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.0147   9.0000             0.1218           -0.00334
 E_band         5.13868750 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981326321081010     
 <SCF>:   QEL    21.861354845279116     
 <SCF>:   QEL    23.003877570035815     
 <SCF>:   QEL    24.128183523819885     
 <SCF>:   QEL    12.921392751025680     
 <SCF>:   QEL    21.875109430791763     
 <SCF>:   QEL    23.000691907638483     
 <SCF>:   QEL    24.167399025533740     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98133  -0.01867  -0.00000    1   0.02021  -0.01416
       2   721  22  21.86135  -0.13865   0.00000    1   0.02021  -0.01416
       3   721  23  23.00388   0.00388   0.00000    1   0.02021  -0.01416
       4   721  24  24.12818   0.12818   0.00000    1   0.02021  -0.01416
       5   721  13  12.92139  -0.07861   0.00000    2  -0.02021   0.01416
       6   721  22  21.87511  -0.12489   0.00000    2  -0.02021   0.01416
       7   721  23  23.00069   0.00069   0.00000    2  -0.02021   0.01416
       8   721  24  24.16740   0.16740   0.00000    2  -0.02021   0.01416

     total energy       -3090.27752724

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762786
 *******************************************************************************

     rms-error for type  1:  V =  3.9709D-01     B =  4.4140D-03
     rms-error for type  2:  V =  8.4849D-01     B =  5.6081D-03
     rms-error for type  3:  V =  2.8188D-01     B =  1.0605D-02
     rms-error for type  4:  V =  6.9617D-01     B =  5.1064D-02
     rms-error for type  5:  V =  1.5736D+00     B =  4.1005D-03
     rms-error for type  6:  V =  7.7773D-01     B =  9.3528D-03
     rms-error for type  7:  V =  3.4103D-01     B =  1.1528D-02
     rms-error for type  8:  V =  1.1105D+00     B =  3.4704D-02
     iter.   5     average:  V =  1.5736D+00     B =  5.1064D-02

     execution time for last iteration        11.912 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   5 ERR 0.157E+01 0.511E-01 EF  0.74114 -0.00595 D  24.015 M   0.1218  -0.0033
     ETOT      -3090.27752724    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.565

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.298611     2     2    core     -
          Al     1  13   2  s  1/2      -6.653485     2     4    core     -
          Al     1  13   2  p  1/2      -3.898394
          Al     1  13   2  p  3/2      -3.866100     6    10    core     -

          Ti     2  22   1  s  1/2    -355.515152     2     2    core     -
          Ti     2  22   2  s  1/2     -38.011967     2     4    core     -
          Ti     2  22   2  p  1/2     -31.568978
          Ti     2  22   2  p  3/2     -31.145930     6    10    core     -
          Ti     2  22   3  s  1/2      -3.290108     2    12    core     -
          Ti     2  22   3  p  1/2      -1.612179
          Ti     2  22   3  p  3/2      -1.564723     6    18    core     -

          V      3  23   1  s  1/2    -391.933984     2     2    core     -
          V      3  23   2  s  1/2     -42.871226     2     4    core     -
          V      3  23   2  p  1/2     -35.997220
          V      3  23   2  p  3/2     -35.476843     6    10    core     -
          V      3  23   3  s  1/2      -3.860043     2    12    core     -
          V      3  23   3  p  1/2      -2.009486
          V      3  23   3  p  3/2      -1.948793     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209921     2     2    core     -
          Cr     4  24   2  s  1/2     -47.998295     2     4    core     -
          Cr     4  24   2  p  1/2     -40.693443
          Cr     4  24   2  p  3/2     -40.059334     6    10    core     -
          Cr     4  24   3  s  1/2      -4.426902     2    12    core     -
          Cr     4  24   3  p  1/2      -2.401016
          Cr     4  24   3  p  3/2      -2.324814     6    18    core     -

          Al     5  13   1  s  1/2    -109.288461     2     2    core     -
          Al     5  13   2  s  1/2      -6.636247     2     4    core     -
          Al     5  13   2  p  1/2      -3.881453
          Al     5  13   2  p  3/2      -3.849125     6    10    core     -

          Ti     6  22   1  s  1/2    -355.572334     2     2    core     -
          Ti     6  22   2  s  1/2     -38.067820     2     4    core     -
          Ti     6  22   2  p  1/2     -31.625216
          Ti     6  22   2  p  3/2     -31.202133     6    10    core     -
          Ti     6  22   3  s  1/2      -3.323367     2    12    core     -
          Ti     6  22   3  p  1/2      -1.642106
          Ti     6  22   3  p  3/2      -1.594291     6    18    core     -

          V      7  23   1  s  1/2    -391.992020     2     2    core     -
          V      7  23   2  s  1/2     -42.927660     2     4    core     -
          V      7  23   2  p  1/2     -36.054098
          V      7  23   2  p  3/2     -35.533680     6    10    core     -
          V      7  23   3  s  1/2      -3.894157     2    12    core     -
          V      7  23   3  p  1/2      -2.040743
          V      7  23   3  p  3/2      -1.979671     6    18    core     -

          Cr     8  24   1  s  1/2    -430.248957     2     2    core     -
          Cr     8  24   2  s  1/2     -48.035660     2     4    core     -
          Cr     8  24   2  p  1/2     -40.731200
          Cr     8  24   2  p  3/2     -40.097056     6    10    core     -
          Cr     8  24   3  s  1/2      -4.448233     2    12    core     -
          Cr     8  24   3  p  1/2      -2.420447
          Cr     8  24   3  p  3/2      -2.343944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29862066      -345266.908    -0.997
   1   1s1/2  1/2  -1   2    -109.29860089       345266.940     0.997
                                                      0.032    -0.000

   1   2s1/2 -1/2  -1  12      -6.65349725       -23320.145    -1.000
   1   2s1/2  1/2  -1   3      -6.65347343        23320.141     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.86611456        -3540.498    -1.000
   1   2p3/2 -1/2  -2   4      -3.86610500        -1181.043    -0.332
   1   2p1/2 -1/2   1   5      -3.89838908        -5998.769     0.332
   1   2p3/2  1/2  -2   3      -3.86609546         1179.292     0.334
   1   2p1/2  1/2   1   3      -3.89839862         6000.517    -0.334
   1   2p3/2  3/2  -2   3      -3.86608591         3540.502     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.029
                                      (S)             0.029
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.51515578     -1761374.938    -0.992
   2   1s1/2  1/2  -1   2    -355.51514765      1761374.951     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.01199577      -154126.396    -0.999
   2   2s1/2  1/2  -1   2     -38.01193896       154126.663     0.999
                                                      0.268    -0.000

   2   2p3/2 -3/2  -2  10     -31.14595332       -25848.518    -0.998
   2   2p3/2 -1/2  -2   3     -31.14593745        -8616.993    -0.333
   2   2p1/2 -1/2   1   5     -31.56896979       -45071.186     0.332
   2   2p3/2  1/2  -2   3     -31.14592159         8615.368     0.333
   2   2p1/2  1/2   1   3     -31.56898541        45072.765    -0.332
   2   2p3/2  3/2  -2   2     -31.14590573        25848.563     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29018853       -21055.076    -1.000
   2   3s1/2  1/2  -1   3      -3.29002682        21055.027     1.000
                                                     -0.049     0.000

   2   3p3/2 -3/2  -2  14      -1.56480374        -2928.580    -1.000
   2   3p3/2 -1/2  -2   4      -1.56475009         -978.988    -0.330
   2   3p1/2 -1/2   1   5      -1.61215234        -5119.663     0.330
   2   3p3/2  1/2  -2   3      -1.56469656          973.423     0.336
   2   3p1/2  1/2   1   3      -1.61220594         5125.235    -0.336
   2   3p3/2  3/2  -2   3      -1.56464316         2928.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.229
                                      (S)             0.231
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000162

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.93398925     -2023759.745    -0.991
   3   1s1/2  1/2  -1   2    -391.93397950      2023759.777     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.87129637      -180159.462    -0.998
   3   2s1/2  1/2  -1   3     -42.87115556       180160.188     0.998
                                                      0.726    -0.000

   3   2p3/2 -3/2  -2   9     -35.47689987       -30279.862    -0.998
   3   2p3/2 -1/2  -2   3     -35.47686187       -10095.162    -0.333
   3   2p1/2 -1/2   1   5     -35.99720150       -53018.693     0.332
   3   2p3/2  1/2  -2   3     -35.47682387        10091.455     0.333
   3   2p1/2  1/2   1   3     -35.99723879        53022.276    -0.332
   3   2p3/2  3/2  -2   2     -35.47678588        30279.984     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.86022992       -25201.524    -1.000
   3   3s1/2  1/2  -1   3      -3.85985685        25201.343     1.000
                                                     -0.181     0.000

   3   3p3/2 -3/2  -2  14      -1.94897704        -3557.132    -1.000
   3   3p3/2 -1/2  -2   4      -1.94885382        -1191.821    -0.328
   3   3p1/2 -1/2   1   5      -2.00942540        -6243.772     0.328
   3   3p3/2  1/2  -2   3      -1.94873111         1179.694     0.339
   3   3p1/2  1/2   1   3      -2.00954837         6255.937    -0.338
   3   3p3/2  3/2  -2   3      -1.94860889         3557.093     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.574
                                      (S)             0.578
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000151

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20982372     -2312245.593    -0.990
   4   1s1/2  1/2  -1   2    -430.21001817      2312242.761     0.990
                                                     -2.832     0.000

   4   2s1/2 -1/2  -1   7     -47.99102347      -209252.890    -0.998
   4   2s1/2  1/2  -1   3     -48.00556839       209173.182     0.998
                                                    -79.708     0.000

   4   2p3/2 -3/2  -2   9     -40.05361030       -35218.560    -0.998
   4   2p3/2 -1/2  -2   4     -40.05738192       -11564.286    -0.348
   4   2p1/2 -1/2   1   5     -40.69535465       -62093.603     0.347
   4   2p3/2  1/2  -2   3     -40.06119762        11919.693     0.317
   4   2p1/2  1/2   1   3     -40.69162160        61751.872    -0.316
   4   2p3/2  3/2  -2   3     -40.06505899        35205.088     0.998
                                                      0.204     0.000

   4   3s1/2 -1/2  -1  10      -4.40961454       -29813.137    -1.000
   4   3s1/2  1/2  -1   3      -4.44418919        29844.090     1.000
                                                     30.953    -0.000

   4   3p3/2 -3/2  -2  13      -2.30796210        -4252.555    -1.000
   4   3p3/2 -1/2  -2   4      -2.31639061        -1167.908    -0.635
   4   3p1/2 -1/2   1   5      -2.40946399        -7768.890     0.635
   4   3p3/2  1/2  -2   4      -2.32674131         2286.433    -0.116
   4   3p1/2  1/2   1   4      -2.39906767         6643.326     0.116
   4   3p3/2  3/2  -2   3      -2.34166807         4259.643     1.000
                                                      0.048    -0.000

  ---------------------------------------------------------
                                                    -51.335
                                      (S)           -51.586
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004353

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28846953      -345270.507    -0.997
   5   1s1/2  1/2  -1   2    -109.28845228       345270.527     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.63625748       -23334.976    -1.000
   5   2s1/2  1/2  -1   3      -6.63623638        23334.977     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.84913776        -3543.976    -1.000
   5   2p3/2 -1/2  -2   4      -3.84912940        -1182.092    -0.333
   5   2p1/2 -1/2   1   5      -3.88144893        -6004.717     0.332
   5   2p3/2  1/2  -2   3      -3.84912105         1180.561     0.334
   5   2p1/2  1/2   1   3      -3.88145727         6006.244    -0.334
   5   2p3/2  3/2  -2   3      -3.84911271         3543.980     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57233653     -1761374.343    -0.992
   6   1s1/2  1/2  -1   2    -355.57233096      1761374.354     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.06785822      -154139.438    -0.999
   6   2s1/2  1/2  -1   3     -38.06778090       154139.832     0.999
                                                      0.394    -0.000

   6   2p3/2 -3/2  -2  10     -31.20216477       -25850.588    -0.998
   6   2p3/2 -1/2  -2   3     -31.20214379        -8617.948    -0.333
   6   2p1/2 -1/2   1   5     -31.62520588       -45074.442     0.332
   6   2p3/2  1/2  -2   3     -31.20212281         8615.800     0.333
   6   2p1/2  1/2   1   3     -31.62522649        45076.522    -0.332
   6   2p3/2  3/2  -2   2     -31.20210184        25850.655     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32348213       -21141.297    -1.000
   6   3s1/2  1/2  -1   3      -3.32325115        21141.276     1.000
                                                     -0.021     0.000

   6   3p3/2 -3/2  -2  14      -1.59440655        -2947.686    -1.000
   6   3p3/2 -1/2  -2   4      -1.59432952         -986.575    -0.329
   6   3p1/2 -1/2   1   5      -1.64206803        -5151.184     0.329
   6   3p3/2  1/2  -2   3      -1.59425273          978.603     0.338
   6   3p1/2  1/2   1   3      -1.64214486         5159.161    -0.337
   6   3p3/2  3/2  -2   3      -1.59417620         2947.680     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.382
                                      (S)             0.385
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000184

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99202356     -2023759.378    -0.991
   7   1s1/2  1/2  -1   2    -391.99201626      2023759.407     0.991
                                                      0.029    -0.000

   7   2s1/2 -1/2  -1   7     -42.92773737      -180173.751    -0.998
   7   2s1/2  1/2  -1   3     -42.92758203       180174.572     0.998
                                                      0.821    -0.000

   7   2p3/2 -3/2  -2   9     -35.53374271       -30282.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.53370120       -10096.092    -0.333
   7   2p1/2 -1/2   1   5     -36.05407756       -53022.383     0.332
   7   2p3/2  1/2  -2   3     -35.53365970        10092.044     0.333
   7   2p1/2  1/2   1   3     -36.05411826        53026.291    -0.332
   7   2p3/2  3/2  -2   2     -35.53361820        30282.272     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89436452       -25291.278    -1.000
   7   3s1/2  1/2  -1   3      -3.89395021        25291.084     1.000
                                                     -0.194     0.000

   7   3p3/2 -3/2  -2  14      -1.97987538        -3577.328    -1.000
   7   3p3/2 -1/2  -2   4      -1.97973858        -1199.226    -0.327
   7   3p1/2 -1/2   1   5      -2.04067509        -6277.734     0.327
   7   3p3/2  1/2  -2   3      -1.97960239         1185.775     0.339
   7   3p1/2  1/2   1   3      -2.04081157         6291.227    -0.339
   7   3p3/2  3/2  -2   3      -1.97946680         3577.283     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.653
                                      (S)             0.656
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000126

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24885716     -2312246.187    -0.990
   8   1s1/2  1/2  -1   2    -430.24905713      2312243.282     0.990
                                                     -2.905     0.000

   8   2s1/2 -1/2  -1   7     -48.02820280      -209265.559    -0.998
   8   2s1/2  1/2  -1   3     -48.04311894       209183.819     0.998
                                                    -81.740     0.000

   8   2p3/2 -3/2  -2   9     -40.09118655       -35220.639    -0.998
   8   2p3/2 -1/2  -2   4     -40.09505321       -11560.632    -0.349
   8   2p1/2 -1/2   1   5     -40.73316244       -62100.961     0.348
   8   2p3/2  1/2  -2   3     -40.09896620        11925.105     0.316
   8   2p1/2  1/2   1   3     -40.72933419        61750.511    -0.315
   8   2p3/2  3/2  -2   3     -40.10292724        35206.824     0.998
                                                      0.209     0.000

   8   3s1/2 -1/2  -1  11      -4.43049667       -29881.461    -1.000
   8   3s1/2  1/2  -1   3      -4.46597041        29913.008     1.000
                                                     31.547    -0.000

   8   3p3/2 -3/2  -2  13      -2.32664423        -4268.118    -1.000
   8   3p3/2 -1/2  -2   4      -2.33524393        -1171.293    -0.640
   8   3p1/2 -1/2   1   5      -2.42917188        -7797.584     0.640
   8   3p3/2  1/2  -2   4      -2.34583268         2320.759    -0.126
   8   3p1/2  1/2   1   4      -2.41853691         6640.955     0.126
   8   3p3/2  3/2  -2   3      -2.36124579         4275.316     1.000
                                                      0.034    -0.000

  ---------------------------------------------------------
                                                    -52.854
                                      (S)           -53.097
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003509


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0387640479
                  INT       -0.0387640479     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011763119
                  INT       -0.0011763119     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000267579
                  INT        0.0000267579     RAT   1.0000000000
 IT   2  charge   DNS       -0.0140299853
                  INT       -0.0140299853     RAT   1.0000000000
 IT   2  spin     DNS       -0.0028893207
                  INT       -0.0028893207     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003610715
                  INT       -0.0003610715     RAT   1.0000000000
 IT   3  charge   DNS        0.0013068703
                  INT        0.0013068703     RAT   1.0000000000
 IT   3  spin     DNS       -0.0069775588
                  INT       -0.0069775588     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000107981
                  INT        0.0000107981     RAT   1.0000000000
 IT   4  charge   DNS        0.0028561896
                  INT        0.0028561896     RAT   1.0000000000
 IT   4  spin     DNS       -0.0098280976
                  INT       -0.0098280976     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002326496
                  INT        0.0002326496     RAT   1.0000000000
 IT   5  charge   DNS       -0.0373420239
                  INT       -0.0373420239     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012684200
                  INT       -0.0012684200     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000314873
                  INT       -0.0000314873     RAT   1.0000000000
 IT   6  charge   DNS       -0.0630473478
                  INT       -0.0630473478     RAT   1.0000000000
 IT   6  spin     DNS       -0.0052956733
                  INT       -0.0052956733     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001323699
                  INT       -0.0001323699     RAT   1.0000000000
 IT   7  charge   DNS       -0.0656237207
                  INT       -0.0656237207     RAT   1.0000000000
 IT   7  spin     DNS       -0.0073898538
                  INT       -0.0073898538     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002523892
                  INT       -0.0002523892     RAT   1.0000000000
 IT   8  charge   DNS       -0.0542628648
                  INT       -0.0542628648     RAT   1.0000000000
 IT   8  spin     DNS        0.0029090104
                  INT        0.0029090104     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0014366440
                  INT       -0.0014366440     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1088438429
 <SCF>:     TOTDOSEF    24.1808165410  TOTDOSEFX   24.1808165410

 <CHRDNS>:  TOTNOS       9.1088438429  DQ           0.1088438429
 <CHRDNS>:  TOTDOS      24.1808165410  TOTDOSX     24.1808165410


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.10884384 els.
 E_F CORRECTION     -0.00450125
 NEW FERMI ENERGY    0.73663394


  33 E= 0.7366 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0879   1.0363    0.0061  -0.0022  -0.00000  0.00000    -5.91 s      0.03
  p    1.0683   1.5371    0.0335  -0.0090   0.00074 -0.00002     0.04 ns     0.00
  d    1.4155   0.3337    0.0977   0.0017  -0.00314 -0.00003    -0.02 cor    0.03
  f    0.3604   0.0625    0.0155   0.0006  -0.00074  0.00004   -0.01
 sum   2.9321   2.9695    0.1528  -0.0089  -0.00314 -0.00001    -5.90 v+c   -5.87
 E_band         1.37692144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0977   0.5743    0.0029  -0.0024  -0.00000  0.00000   -11.74 s      0.23
  p    1.4839   0.7063   -0.0902  -0.0032   0.00075 -0.00007    -0.07 ns    -0.00
  d   14.7653   2.5325   -1.4505  -0.0132   0.09251 -0.00180    -0.31 cor    0.23
  f    0.3593   0.0711    0.0158   0.0006  -0.00046  0.00004   -0.01
 sum  16.7061   3.8841   -1.5219  -0.0182   0.09279 -0.00183   -12.13 v+c  -11.90
 E_band         2.33212240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0941   0.6271    0.0033  -0.0024  -0.00000  0.00000   -12.11 s      0.58
  p    1.3547   0.7915   -0.0583  -0.0044   0.00072 -0.00006    -0.02 ns    -0.00
  d   13.0504   3.5296   -0.8206  -0.0393   0.07785 -0.00036     0.04 cor    0.57
  f    0.3541   0.0682    0.0154   0.0006  -0.00050  0.00004   -0.01
 sum  14.8533   5.0163   -0.8602  -0.0455   0.07806 -0.00037   -12.10 v+c  -11.53
 E_band         3.02684641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0934   0.6690    0.0031   0.0031  -0.00000 -0.00000    21.20 s    -51.59
  p    1.3024   0.8522   -0.0518   0.0043   0.00083 -0.00012    -0.19 ns     0.25
  d   11.6402   4.5361   -1.2669   0.2693   0.11248 -0.00268    -2.04 cor  -51.33
  f    0.3457   0.0655    0.0167   0.0008  -0.00045  0.00005   -0.01
 sum  13.3817   6.1228   -1.2990   0.2774   0.11287 -0.00276    18.96 v+c  -32.37
 E_band         3.68929019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2556   0.9924    0.0269  -0.0026  -0.00000  0.00000    -6.88 s      0.02
  p    1.0883   1.4765    0.0329  -0.0083   0.00000 -0.00002     0.03 ns     0.00
  d    1.5782   0.3852   -0.1089   0.0023  -0.00551 -0.00022    -0.03 cor    0.02
  f    0.2611   0.0658   -0.0100   0.0008  -0.00142  0.00000   -0.01
 sum   3.1832   2.9198   -0.0591  -0.0078  -0.00693 -0.00023    -6.89 v+c   -6.87
 E_band         1.32753028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1849   0.5596    0.0125  -0.0019  -0.00000  0.00000    -9.27 s      0.38
  p    1.1944   0.7766   -0.0431  -0.0030  -0.00034 -0.00003    -0.01 ns    -0.00
  d    9.5942   2.4795   -0.0157  -0.0296  -0.00554 -0.00084    -0.09 cor    0.38
  f    0.2943   0.0741   -0.0102   0.0008  -0.00153 -0.00000   -0.01
 sum  11.2678   3.8898   -0.0566  -0.0336  -0.00741 -0.00087    -9.38 v+c   -9.00
 E_band         2.22836963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1898   0.6083    0.0138  -0.0021  -0.00000  0.00000   -10.19 s      0.66
  p    1.1427   0.8500   -0.0276  -0.0038  -0.00032 -0.00002     0.01 ns    -0.00
  d   14.9447   3.4900    0.5235  -0.0494  -0.01704 -0.00070    -0.05 cor    0.65
  f    0.2842   0.0715   -0.0101   0.0008  -0.00149 -0.00000   -0.01
 sum  16.5614   5.0198    0.4995  -0.0544  -0.01885 -0.00072   -10.24 v+c   -9.59
 E_band         2.91538409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7366 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1966   0.6437    0.0148   0.0036  -0.00000 -0.00000    22.13 s    -53.10
  p    1.1332   0.8964   -0.0252   0.0050  -0.00023 -0.00009    -0.15 ns     0.24
  d   21.4234   4.5195    2.7194   0.3900   0.12575 -0.00784    -4.62 cor  -52.85
  f    0.2739   0.0687   -0.0090   0.0011  -0.00144  0.00000   -0.01
 sum  23.0271   6.1283    2.7000   0.3996   0.12408 -0.00792    17.34 v+c  -35.51
 E_band         3.60594782 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.1808   9.0000             0.1205           -0.00333
 E_band         5.11251870 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.969543818746617     
 <SCF>:   QEL    21.884113259024986     
 <SCF>:   QEL    23.016324195303916     
 <SCF>:   QEL    24.122797304807207     
 <SCF>:   QEL    12.919792831163415     
 <SCF>:   QEL    21.889820471534058     
 <SCF>:   QEL    23.019795873917911     
 <SCF>:   QEL    24.128308094993937     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96954  -0.03046  -0.00000    1   0.01678  -0.01175
       2   721  22  21.88411  -0.11589   0.00000    1   0.01678  -0.01175
       3   721  23  23.01632   0.01632  -0.00000    1   0.01678  -0.01175
       4   721  24  24.12280   0.12280   0.00000    1   0.01678  -0.01175
       5   721  13  12.91979  -0.08021  -0.00000    2  -0.01678   0.01175
       6   721  22  21.88982  -0.11018  -0.00000    2  -0.01678   0.01175
       7   721  23  23.01980   0.01980   0.00000    2  -0.01678   0.01175
       8   721  24  24.12831   0.12831  -0.00000    2  -0.01678   0.01175

     total energy       -3090.28342036

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.761587
 *******************************************************************************

     rms-error for type  1:  V =  4.8204D-01     B =  4.2812D-03
     rms-error for type  2:  V =  5.2616D-01     B =  5.1228D-03
     rms-error for type  3:  V =  2.7895D-01     B =  9.9651D-03
     rms-error for type  4:  V =  6.5279D-01     B =  4.9337D-02
     rms-error for type  5:  V =  1.5786D+00     B =  3.8626D-03
     rms-error for type  6:  V =  6.0495D-01     B =  9.0597D-03
     rms-error for type  7:  V =  2.6872D-01     B =  1.1244D-02
     rms-error for type  8:  V =  6.1532D-01     B =  3.3414D-02
     iter.   6     average:  V =  1.5786D+00     B =  4.9337D-02

     execution time for last iteration        12.663 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   6 ERR 0.158E+01 0.493E-01 EF  0.73663 -0.00450 D  24.181 M   0.1205  -0.0033
     ETOT      -3090.28342036    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.585

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.312311     2     2    core     -
          Al     1  13   2  s  1/2      -6.666654     2     4    core     -
          Al     1  13   2  p  1/2      -3.911460
          Al     1  13   2  p  3/2      -3.879157     6    10    core     -

          Ti     2  22   1  s  1/2    -355.551181     2     2    core     -
          Ti     2  22   2  s  1/2     -38.047032     2     4    core     -
          Ti     2  22   2  p  1/2     -31.604314
          Ti     2  22   2  p  3/2     -31.181241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.311693     2    12    core     -
          Ti     2  22   3  p  1/2      -1.632298
          Ti     2  22   3  p  3/2      -1.584674     6    18    core     -

          V      3  23   1  s  1/2    -391.970553     2     2    core     -
          V      3  23   2  s  1/2     -42.907118     2     4    core     -
          V      3  23   2  p  1/2     -36.033405
          V      3  23   2  p  3/2     -35.512999     6    10    core     -
          V      3  23   3  s  1/2      -3.880136     2    12    core     -
          V      3  23   3  p  1/2      -2.028108
          V      3  23   3  p  3/2      -1.967204     6    18    core     -

          Cr     4  24   1  s  1/2    -430.231390     2     2    core     -
          Cr     4  24   2  s  1/2     -48.025397     2     4    core     -
          Cr     4  24   2  p  1/2     -40.720021
          Cr     4  24   2  p  3/2     -40.085947     6    10    core     -
          Cr     4  24   3  s  1/2      -4.444896     2    12    core     -
          Cr     4  24   3  p  1/2      -2.417735
          Cr     4  24   3  p  3/2      -2.341334     6    18    core     -

          Al     5  13   1  s  1/2    -109.316442     2     2    core     -
          Al     5  13   2  s  1/2      -6.662238     2     4    core     -
          Al     5  13   2  p  1/2      -3.907409
          Al     5  13   2  p  3/2      -3.875067     6    10    core     -

          Ti     6  22   1  s  1/2    -355.605485     2     2    core     -
          Ti     6  22   2  s  1/2     -38.101056     2     4    core     -
          Ti     6  22   2  p  1/2     -31.658574
          Ti     6  22   2  p  3/2     -31.235477     6    10    core     -
          Ti     6  22   3  s  1/2      -3.345130     2    12    core     -
          Ti     6  22   3  p  1/2      -1.662516
          Ti     6  22   3  p  3/2      -1.614548     6    18    core     -

          V      7  23   1  s  1/2    -392.023779     2     2    core     -
          V      7  23   2  s  1/2     -42.959776     2     4    core     -
          V      7  23   2  p  1/2     -36.086339
          V      7  23   2  p  3/2     -35.565906     6    10    core     -
          V      7  23   3  s  1/2      -3.913460     2    12    core     -
          V      7  23   3  p  1/2      -2.058761
          V      7  23   3  p  3/2      -1.997509     6    18    core     -

          Cr     8  24   1  s  1/2    -430.268977     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061919     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756825
          Cr     8  24   2  p  3/2     -40.122725     6    10    core     -
          Cr     8  24   3  s  1/2      -4.467525     2    12    core     -
          Cr     8  24   3  p  1/2      -2.438569
          Cr     8  24   3  p  3/2      -2.361889     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31232597      -345268.164    -0.997
   1   1s1/2  1/2  -1   2    -109.31229542       345268.216     0.997
                                                      0.052    -0.000

   1   2s1/2 -1/2  -1  12      -6.66667226       -23324.494    -1.000
   1   2s1/2  1/2  -1   3      -6.66663520        23324.489     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.87917964        -3541.439    -1.000
   1   2p3/2 -1/2  -2   4      -3.87916474        -1181.848    -0.332
   1   2p1/2 -1/2   1   5      -3.91145228        -5999.849     0.332
   1   2p3/2  1/2  -2   3      -3.87914986         1179.118     0.334
   1   2p1/2  1/2   1   3      -3.91146715         6002.573    -0.334
   1   2p3/2  3/2  -2   3      -3.87913499         3541.444     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000002

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.55118766     -1761374.750    -0.992
   2   1s1/2  1/2  -1   2    -355.55117484      1761374.771     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.04707320      -154135.715    -0.999
   2   2s1/2  1/2  -1   3     -38.04698990       154136.103     0.999
                                                      0.389    -0.000

   2   2p3/2 -3/2  -2  10     -31.18127585       -25849.982    -0.998
   2   2p3/2 -1/2  -2   3     -31.18125248        -8617.869    -0.333
   2   2p1/2 -1/2   1   5     -31.60430202       -45073.296     0.332
   2   2p3/2  1/2  -2   3     -31.18122911         8615.475     0.333
   2   2p1/2  1/2   1   3     -31.60432503        45075.624    -0.332
   2   2p3/2  3/2  -2   2     -31.18120575        25850.047     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.31181148       -21099.458    -1.000
   2   3s1/2  1/2  -1   3      -3.31157366        21099.391     1.000
                                                     -0.068     0.000

   2   3p3/2 -3/2  -2  14      -1.58479265        -2938.497    -1.000
   2   3p3/2 -1/2  -2   4      -1.58471351         -983.626    -0.329
   2   3p1/2 -1/2   1   5      -1.63225850        -5135.331     0.329
   2   3p3/2  1/2  -2   3      -1.58463462          975.427     0.338
   2   3p1/2  1/2   1   3      -1.63233747         5143.540    -0.337
   2   3p3/2  3/2  -2   3      -1.58455600         2938.485     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.339
                                      (S)             0.342
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000241

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.97056024     -2023758.720    -0.991
   3   1s1/2  1/2  -1   2    -391.97054482      2023758.773     0.991
                                                      0.054    -0.000

   3   2s1/2 -1/2  -1   7     -42.90723136      -180170.300    -0.998
   3   2s1/2  1/2  -1   3     -42.90700510       180171.469     0.998
                                                      1.169    -0.000

   3   2p3/2 -3/2  -2   9     -35.51309079       -30281.460    -0.998
   3   2p3/2 -1/2  -2   3     -35.51302973       -10096.832    -0.332
   3   2p1/2 -1/2   1   5     -36.03337481       -53020.353     0.331
   3   2p3/2  1/2  -2   3     -35.51296869        10090.877     0.333
   3   2p1/2  1/2   1   3     -36.03343471        53026.109    -0.332
   3   2p3/2  3/2  -2   3     -35.51290766        30281.657     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.88043595       -25256.145    -1.000
   3   3s1/2  1/2  -1   3      -3.87983619        25255.856     1.000
                                                     -0.289     0.000

   3   3p3/2 -3/2  -2  14      -1.96750048        -3569.149    -1.000
   3   3p3/2 -1/2  -2   4      -1.96730183        -1199.595    -0.325
   3   3p1/2 -1/2   1   5      -2.02801004        -6260.646     0.324
   3   3p3/2  1/2  -2   3      -1.96710448         1180.093     0.342
   3   3p1/2  1/2   1   3      -2.02820780         6280.207    -0.342
   3   3p3/2  3/2  -2   3      -1.96690840         3569.087     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.928
                                      (S)             0.933
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000239

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23130656     -2312235.161    -0.990
   4   1s1/2  1/2  -1   2    -430.23147375      2312232.518     0.990
                                                     -2.643     0.000

   4   2s1/2 -1/2  -1   7     -48.01846914      -209247.498    -0.998
   4   2s1/2  1/2  -1   3     -48.03232583       209171.383     0.998
                                                    -76.115     0.000

   4   2p3/2 -3/2  -2   9     -40.08049842       -35216.672    -0.998
   4   2p3/2 -1/2  -2   4     -40.08409108       -11571.847    -0.348
   4   2p1/2 -1/2   1   5     -40.72183934       -62082.967     0.347
   4   2p3/2  1/2  -2   3     -40.08772372        11910.194     0.317
   4   2p1/2  1/2   1   3     -40.71828563        61757.677    -0.316
   4   2p3/2  3/2  -2   3     -40.09139772        35203.808     0.998
                                                      0.194     0.000

   4   3s1/2 -1/2  -1  11      -4.42842343       -29862.432    -1.000
   4   3s1/2  1/2  -1   3      -4.46136900        29892.173     1.000
                                                     29.742    -0.000

   4   3p3/2 -3/2  -2  13      -2.32527746        -4263.704    -1.000
   4   3p3/2 -1/2  -2   4      -2.33341813        -1173.428    -0.625
   4   3p1/2 -1/2   1   5      -2.42567487        -7785.772     0.624
   4   3p3/2  1/2  -2   4      -2.34335463         2235.633    -0.093
   4   3p1/2  1/2   1   4      -2.41569466         6716.816     0.093
   4   3p3/2  3/2  -2   3      -2.35739327         4270.498     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -48.780
                                      (S)           -49.017
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004057

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.31645563      -345272.657    -0.997
   5   1s1/2  1/2  -1   2    -109.31642792       345272.693     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.66225511       -23341.876    -1.000
   5   2s1/2  1/2  -1   3      -6.66222118        23341.878     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.87508700        -3545.534    -1.000
   5   2p3/2 -1/2  -2   4      -3.87507350        -1183.085    -0.332
   5   2p1/2 -1/2   1   5      -3.90740272        -6006.853     0.332
   5   2p3/2  1/2  -2   3      -3.87506001         1180.611     0.334
   5   2p1/2  1/2   1   3      -3.90741619         6009.320    -0.334
   5   2p3/2  3/2  -2   3      -3.87504653         3545.541     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.60548970     -1761373.220    -0.992
   6   1s1/2  1/2  -1   2    -355.60547980      1761373.244     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.10112200      -154145.837    -0.999
   6   2s1/2  1/2  -1   3     -38.10099007       154146.507     0.999
                                                      0.670    -0.000

   6   2p3/2 -3/2  -2  10     -31.23553057       -25851.452    -0.998
   6   2p3/2 -1/2  -2   3     -31.23549469        -8619.007    -0.333
   6   2p1/2 -1/2   1   5     -31.65855617       -45075.177     0.332
   6   2p3/2  1/2  -2   3     -31.23545881         8615.333     0.333
   6   2p1/2  1/2   1   3     -31.65859142        45078.735    -0.332
   6   2p3/2  3/2  -2   2     -31.23542294        25851.565     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34532651       -21181.437    -1.000
   6   3s1/2  1/2  -1   3      -3.34493417        21181.395     1.000
                                                     -0.042     0.000

   6   3p3/2 -3/2  -2  14      -1.61474325        -2956.781    -1.000
   6   3p3/2 -1/2  -2   4      -1.61461210         -992.443    -0.326
   6   3p1/2 -1/2   1   5      -1.66245112        -5163.915     0.326
   6   3p3/2  1/2  -2   3      -1.61448167          978.901     0.340
   6   3p1/2  1/2   1   3      -1.66258164         5177.464    -0.340
   6   3p3/2  3/2  -2   3      -1.61435195         2956.770     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.647
                                      (S)             0.652
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000310

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02378496     -2023757.529    -0.991
   7   1s1/2  1/2  -1   2    -392.02377240      2023757.583     0.991
                                                      0.054    -0.000

   7   2s1/2 -1/2  -1   7     -42.95990903      -180180.943    -0.998
   7   2s1/2  1/2  -1   3     -42.95964246       180182.349     0.998
                                                      1.406    -0.000

   7   2p3/2 -3/2  -2   9     -35.56601301       -30283.030    -0.998
   7   2p3/2 -1/2  -2   3     -35.56594174       -10097.860    -0.332
   7   2p1/2 -1/2   1   5     -36.08630414       -53022.543     0.331
   7   2p3/2  1/2  -2   3     -35.56587047        10090.909     0.333
   7   2p1/2  1/2   1   3     -36.08637402        53029.253    -0.332
   7   2p3/2  3/2  -2   3     -35.56579923        30283.267     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91381334       -25337.946    -1.000
   7   3s1/2  1/2  -1   3      -3.91310648        25337.600     1.000
                                                     -0.346     0.000

   7   3p3/2 -3/2  -2  14      -1.99785753        -3587.710    -1.000
   7   3p3/2 -1/2  -2   4      -1.99762349        -1207.550    -0.323
   7   3p1/2 -1/2   1   5      -2.05864671        -6290.659     0.323
   7   3p3/2  1/2  -2   3      -1.99739124         1184.611     0.343
   7   3p1/2  1/2   1   3      -2.05887948         6313.673    -0.343
   7   3p3/2  3/2  -2   3      -1.99716073         3587.631     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.108
                                      (S)             1.113
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000210

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26888830     -2312235.425    -0.990
   8   1s1/2  1/2  -1   2    -430.26906568      2312232.645     0.990
                                                     -2.781     0.000

   8   2s1/2 -1/2  -1   7     -48.05464040      -209258.528    -0.998
   8   2s1/2  1/2  -1   3     -48.06919867       209178.571     0.998
                                                    -79.957     0.000

   8   2p3/2 -3/2  -2   9     -40.11699986       -35218.434    -0.998
   8   2p3/2 -1/2  -2   4     -40.12077238       -11564.198    -0.348
   8   2p1/2 -1/2   1   5     -40.75873767       -62093.202     0.347
   8   2p3/2  1/2  -2   3     -40.12458898        11919.689     0.317
   8   2p1/2  1/2   1   3     -40.75500397        61751.427    -0.316
   8   2p3/2  3/2  -2   3     -40.12845128        35204.922     0.998
                                                      0.204     0.000

   8   3s1/2 -1/2  -1  11      -4.45021437       -29924.509    -1.000
   8   3s1/2  1/2  -1   3      -4.48483552        29955.569     1.000
                                                     31.059    -0.000

   8   3p3/2 -3/2  -2  13      -2.34500618        -4278.011    -1.000
   8   3p3/2 -1/2  -2   4      -2.35346034        -1175.090    -0.635
   8   3p1/2 -1/2   1   5      -2.44702197        -7813.832     0.634
   8   3p3/2  1/2  -2   4      -2.36383701         2294.871    -0.114
   8   3p1/2  1/2   1   4      -2.43659993         6687.012     0.114
   8   3p3/2  3/2  -2   3      -2.37877366         4285.081     1.000
                                                      0.030    -0.000

  ---------------------------------------------------------
                                                    -51.444
                                      (S)           -51.678
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003328


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0397440644
                  INT       -0.0397440644     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005303407
                  INT       -0.0005303407     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000308164
                  INT        0.0000308164     RAT   1.0000000000
 IT   2  charge   DNS       -0.0125170973
                  INT       -0.0125170973     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062056662
                  INT       -0.0062056662     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000185643
                  INT       -0.0000185643     RAT   1.0000000000
 IT   3  charge   DNS       -0.0047169265
                  INT       -0.0047169265     RAT   1.0000000000
 IT   3  spin     DNS       -0.0077302339
                  INT       -0.0077302339     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001825122
                  INT        0.0001825122     RAT   1.0000000000
 IT   4  charge   DNS       -0.0059967741
                  INT       -0.0059967741     RAT   1.0000000000
 IT   4  spin     DNS       -0.0097968788
                  INT       -0.0097968788     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003235639
                  INT        0.0003235639     RAT   1.0000000000
 IT   5  charge   DNS       -0.0383918210
                  INT       -0.0383918210     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010659002
                  INT       -0.0010659002     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000489859
                  INT       -0.0000489859     RAT   1.0000000000
 IT   6  charge   DNS       -0.0682790296
                  INT       -0.0682790296     RAT   1.0000000000
 IT   6  spin     DNS       -0.0039937365
                  INT       -0.0039937365     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002608902
                  INT       -0.0002608902     RAT   1.0000000000
 IT   7  charge   DNS       -0.0715767715
                  INT       -0.0715767715     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045879431
                  INT       -0.0045879431     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0004445552
                  INT       -0.0004445552     RAT   1.0000000000
 IT   8  charge   DNS       -0.0542077848
                  INT       -0.0542077848     RAT   1.0000000000
 IT   8  spin     DNS        0.0113112645
                  INT        0.0113112645     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0015663681
                  INT       -0.0015663681     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2694004254
 <SCF>:     TOTDOSEF    24.7523469183  TOTDOSEFX   24.7523469183

 <CHRDNS>:  TOTNOS       9.2694004254  DQ           0.2694004254
 <CHRDNS>:  TOTDOS      24.7523469183  TOTDOSX     24.7523469183


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.26940043 els.
 E_F CORRECTION     -0.01088383
 NEW FERMI ENERGY    0.72575010


  33 E= 0.7258 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0900   1.0348    0.0096  -0.0021  -0.00000  0.00000    -5.75 s      0.05
  p    1.1000   1.5216    0.0626  -0.0090   0.00202 -0.00002     0.03 ns     0.00
  d    1.5375   0.3246    0.1215   0.0016  -0.00750 -0.00000    -0.02 cor    0.05
  f    0.3830   0.0613    0.0197   0.0006  -0.00262  0.00005   -0.01
 sum   3.1105   2.9423    0.2134  -0.0089  -0.00811  0.00002    -5.75 v+c   -5.70
 E_band         1.34269983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0964   0.5726    0.0067  -0.0023  -0.00000  0.00000   -11.54 s      0.34
  p    1.4035   0.6958   -0.0207  -0.0035   0.00185 -0.00009    -0.08 ns    -0.00
  d   12.6287   2.5786   -1.0234  -0.0205   0.11185 -0.00161    -0.26 cor    0.34
  f    0.3807   0.0697    0.0200   0.0006  -0.00226  0.00006   -0.01
 sum  14.5093   3.9167   -1.0174  -0.0258   0.11144 -0.00164   -11.89 v+c  -11.55
 E_band         2.32099137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0939   0.6227    0.0070  -0.0024  -0.00000  0.00000   -12.04 s      0.93
  p    1.3082   0.7754   -0.0017  -0.0046   0.00181 -0.00007    -0.04 ns    -0.01
  d   11.4016   3.5574   -0.2690  -0.0463   0.06958 -0.00008     0.14 cor    0.93
  f    0.3739   0.0667    0.0195   0.0006  -0.00226  0.00006   -0.01
 sum  13.1776   5.0221   -0.2441  -0.0527   0.06913 -0.00009   -11.95 v+c  -11.02
 E_band         2.99109640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0938   0.6624    0.0068   0.0028  -0.00000 -0.00000    19.63 s    -49.02
  p    1.2723   0.8310    0.0014   0.0036   0.00192 -0.00013    -0.19 ns     0.24
  d   10.7785   4.5508   -0.4581   0.2567   0.09566 -0.00237    -1.89 cor  -48.78
  f    0.3640   0.0639    0.0208   0.0008  -0.00216  0.00006   -0.01
 sum  12.5086   6.1082   -0.4291   0.2639   0.09542 -0.00244    17.53 v+c  -31.25
 E_band         3.63423616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2846   0.9983    0.0320  -0.0025  -0.00000  0.00000    -6.61 s      0.04
  p    1.1069   1.4791    0.0602  -0.0082   0.00090 -0.00002     0.03 ns     0.00
  d    1.4798   0.3793   -0.0571   0.0017  -0.00515 -0.00023    -0.02 cor    0.04
  f    0.2503   0.0647   -0.0015   0.0007  -0.00147 -0.00000   -0.01
 sum   3.1216   2.9215    0.0336  -0.0082  -0.00572 -0.00025    -6.62 v+c   -6.58
 E_band         1.30140939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1975   0.5574    0.0180  -0.0019  -0.00000  0.00000    -9.13 s      0.65
  p    1.1460   0.7659    0.0036  -0.0031   0.00013 -0.00004    -0.02 ns    -0.00
  d   10.0980   2.5131    0.2885  -0.0321   0.00902 -0.00099    -0.12 cor    0.65
  f    0.2823   0.0725   -0.0007   0.0007  -0.00158 -0.00000   -0.01
 sum  11.7239   3.9089    0.3095  -0.0364   0.00758 -0.00104    -9.27 v+c   -8.63
 E_band         2.20859305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2041   0.6033    0.0192  -0.0021  -0.00000  0.00000   -10.08 s      1.11
  p    1.1124   0.8337    0.0132  -0.0039   0.00020 -0.00003     0.00 ns    -0.01
  d   16.3530   3.5104    0.8787  -0.0526   0.03109 -0.00111    -0.17 cor    1.11
  f    0.2716   0.0697   -0.0009   0.0007  -0.00153 -0.00000   -0.01
 sum  17.9410   5.0171    0.9103  -0.0578   0.02976 -0.00114   -10.26 v+c   -9.15
 E_band         2.87487897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7258 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2122   0.6371    0.0205   0.0035  -0.00000 -0.00000    21.46 s    -51.68
  p    1.1107   0.8765    0.0148   0.0046   0.00032 -0.00009    -0.15 ns     0.23
  d   23.9067   4.5757    3.0794   0.3957   0.33954 -0.00907    -5.20 cor  -51.44
  f    0.2611   0.0670   -0.0002   0.0009  -0.00148  0.00000   -0.01
 sum  25.4907   6.1563    3.1144   0.4047   0.33838 -0.00916    16.09 v+c  -35.36
 E_band         3.57501865 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.7523   9.0000             0.1138           -0.00364
 E_band         5.04478578 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.942257209835308     
 <SCF>:   QEL    21.916711468395821     
 <SCF>:   QEL    23.022123967858466     
 <SCF>:   QEL    24.108179343604395     
 <SCF>:   QEL    12.921461819639088     
 <SCF>:   QEL    21.908898714387437     
 <SCF>:   QEL    23.017129966226172     
 <SCF>:   QEL    24.156334012393156     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94226  -0.05774  -0.00000    1   0.00258  -0.00181
       2   721  22  21.91671  -0.08329   0.00000    1   0.00258  -0.00181
       3   721  23  23.02212   0.02212   0.00000    1   0.00258  -0.00181
       4   721  24  24.10818   0.10818   0.00000    1   0.00258  -0.00181
       5   721  13  12.92146  -0.07854   0.00000    2  -0.00258   0.00181
       6   721  22  21.90890  -0.09110  -0.00000    2  -0.00258   0.00181
       7   721  23  23.01713   0.01713  -0.00000    2  -0.00258   0.00181
       8   721  24  24.15633   0.15633   0.00000    2  -0.00258   0.00181

     total energy       -3090.29542869

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758516
 *******************************************************************************

     rms-error for type  1:  V =  6.0307D-01     B =  3.8784D-03
     rms-error for type  2:  V =  1.7076D-01     B =  6.9740D-03
     rms-error for type  3:  V =  3.9852D-01     B =  1.0477D-02
     rms-error for type  4:  V =  5.8314D-01     B =  4.6505D-02
     rms-error for type  5:  V =  1.5703D+00     B =  3.7729D-03
     rms-error for type  6:  V =  4.4196D-01     B =  8.9254D-03
     rms-error for type  7:  V =  2.1083D-01     B =  1.0687D-02
     rms-error for type  8:  V =  7.4454D-01     B =  3.0108D-02
     iter.   7     average:  V =  1.5703D+00     B =  4.6505D-02

     execution time for last iteration        12.857 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   7 ERR 0.157E+01 0.465E-01 EF  0.72575 -0.01088 D  24.752 M   0.1138  -0.0036
     ETOT      -3090.29542869    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.597

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.326044     2     2    core     -
          Al     1  13   2  s  1/2      -6.679961     2     4    core     -
          Al     1  13   2  p  1/2      -3.924668
          Al     1  13   2  p  3/2      -3.892358     6    10    core     -

          Ti     2  22   1  s  1/2    -355.575174     2     2    core     -
          Ti     2  22   2  s  1/2     -38.070772     2     4    core     -
          Ti     2  22   2  p  1/2     -31.628202
          Ti     2  22   2  p  3/2     -31.205114     6    10    core     -
          Ti     2  22   3  s  1/2      -3.325502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.645022
          Ti     2  22   3  p  3/2      -1.597275     6    18    core     -

          V      3  23   1  s  1/2    -391.996390     2     2    core     -
          V      3  23   2  s  1/2     -42.933026     2     4    core     -
          V      3  23   2  p  1/2     -36.059463
          V      3  23   2  p  3/2     -35.539041     6    10    core     -
          V      3  23   3  s  1/2      -3.894222     2    12    core     -
          V      3  23   3  p  1/2      -2.041066
          V      3  23   3  p  3/2      -1.980003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.244719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.044327     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738380
          Cr     4  24   2  p  3/2     -40.104346     6    10    core     -
          Cr     4  24   3  s  1/2      -4.458032     2    12    core     -
          Cr     4  24   3  p  1/2      -2.429894
          Cr     4  24   3  p  3/2      -2.353346     6    18    core     -

          Al     5  13   1  s  1/2    -109.341608     2     2    core     -
          Al     5  13   2  s  1/2      -6.686023     2     4    core     -
          Al     5  13   2  p  1/2      -3.931137
          Al     5  13   2  p  3/2      -3.898782     6    10    core     -

          Ti     6  22   1  s  1/2    -355.629758     2     2    core     -
          Ti     6  22   2  s  1/2     -38.125945     2     4    core     -
          Ti     6  22   2  p  1/2     -31.683487
          Ti     6  22   2  p  3/2     -31.260383     6    10    core     -
          Ti     6  22   3  s  1/2      -3.361622     2    12    core     -
          Ti     6  22   3  p  1/2      -1.677980
          Ti     6  22   3  p  3/2      -1.629896     6    18    core     -

          V      7  23   1  s  1/2    -392.047569     2     2    core     -
          V      7  23   2  s  1/2     -42.984465     2     4    core     -
          V      7  23   2  p  1/2     -36.111044
          V      7  23   2  p  3/2     -35.590605     6    10    core     -
          V      7  23   3  s  1/2      -3.928763     2    12    core     -
          V      7  23   3  p  1/2      -2.073080
          V      7  23   3  p  3/2      -2.011690     6    18    core     -

          Cr     8  24   1  s  1/2    -430.279090     2     2    core     -
          Cr     8  24   2  s  1/2     -48.078196     2     4    core     -
          Cr     8  24   2  p  1/2     -40.772422
          Cr     8  24   2  p  3/2     -40.138370     6    10    core     -
          Cr     8  24   3  s  1/2      -4.480508     2    12    core     -
          Cr     8  24   3  p  1/2      -2.450725
          Cr     8  24   3  p  3/2      -2.373927     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32606446      -345269.266    -0.997
   1   1s1/2  1/2  -1   2    -109.32602431       345269.335     0.997
                                                      0.070    -0.000

   1   2s1/2 -1/2  -1  12      -6.67998561       -23328.394    -1.000
   1   2s1/2  1/2  -1   3      -6.67993676        23328.389     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.89238766        -3542.283    -1.000
   1   2p3/2 -1/2  -2   4      -3.89236799        -1182.568    -0.332
   1   2p1/2 -1/2   1   5      -3.92465866        -6000.821     0.331
   1   2p3/2  1/2  -2   3      -3.89234835         1178.966     0.335
   1   2p1/2  1/2   1   3      -3.92467829         6004.416    -0.335
   1   2p3/2  3/2  -2   3      -3.89232874         3542.291     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.065
                                      (S)             0.064
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000003

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.57518297     -1761374.060    -0.992
   2   1s1/2  1/2  -1   2    -355.57516572      1761374.090     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.07083002      -154141.912    -0.999
   2   2s1/2  1/2  -1   3     -38.07071443       154142.454     0.999
                                                      0.542    -0.000

   2   2p3/2 -3/2  -2  10     -31.20516272       -25850.883    -0.998
   2   2p3/2 -1/2  -2   3     -31.20513034        -8618.635    -0.333
   2   2p1/2 -1/2   1   5     -31.62818587       -45074.377     0.332
   2   2p3/2  1/2  -2   3     -31.20509796         8615.318     0.333
   2   2p1/2  1/2   1   3     -31.62821776        45077.602    -0.332
   2   2p3/2  3/2  -2   2     -31.20506558        25850.974     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32566824       -21132.643    -1.000
   2   3s1/2  1/2  -1   3      -3.32533642        21132.558     1.000
                                                     -0.085     0.000

   2   3p3/2 -3/2  -2  14      -1.59743981        -2945.865    -1.000
   2   3p3/2 -1/2  -2   4      -1.59732911         -987.736    -0.327
   2   3p1/2 -1/2   1   5      -1.64496761        -5146.314     0.327
   2   3p3/2  1/2  -2   3      -1.59721893          976.284     0.339
   2   3p1/2  1/2   1   3      -1.64507790         5157.777    -0.339
   2   3p3/2  3/2  -2   3      -1.59710925         2945.851     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.483
                                      (S)             0.487
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000335

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.99640070     -2023757.216    -0.991
   3   1s1/2  1/2  -1   2    -391.99638006      2023757.291     0.991
                                                      0.075    -0.000

   3   2s1/2 -1/2  -1   7     -42.93318362      -180177.471    -0.998
   3   2s1/2  1/2  -1   3     -42.93286884       180179.101     0.998
                                                      1.630    -0.000

   3   2p3/2 -3/2  -2   9     -35.53916848       -30282.414    -0.998
   3   2p3/2 -1/2  -2   3     -35.53908361       -10098.325    -0.332
   3   2p1/2 -1/2   1   5     -36.05942176       -53020.882     0.331
   3   2p3/2  1/2  -2   3     -35.53899877        10090.048     0.333
   3   2p1/2  1/2   1   3     -36.05950502        53028.881    -0.332
   3   2p3/2  3/2  -2   3     -35.53891395        30282.688     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.89463880       -25297.962    -1.000
   3   3s1/2  1/2  -1   3      -3.89380520        25297.557     1.000
                                                     -0.406     0.000

   3   3p3/2 -3/2  -2  14      -1.98041442        -3578.342    -1.000
   3   3p3/2 -1/2  -2   4      -1.98013765        -1206.584    -0.321
   3   3p1/2 -1/2   1   5      -2.04093145        -6272.499     0.321
   3   3p3/2  1/2  -2   3      -1.97986338         1179.481     0.345
   3   3p1/2  1/2   1   3      -2.04120629         6299.685    -0.345
   3   3p3/2  3/2  -2   3      -1.97959154         3578.254     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.292
                                      (S)             1.300
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000325

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24464740     -2312225.402    -0.990
   4   1s1/2  1/2  -1   2    -430.24478998      2312222.933     0.990
                                                     -2.470     0.000

   4   2s1/2 -1/2  -1   7     -48.03772129      -209240.103    -0.998
   4   2s1/2  1/2  -1   3     -48.05093345       209167.366     0.998
                                                    -72.737     0.000

   4   2p3/2 -3/2  -2   9     -40.09915419       -35214.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10257922       -11578.813    -0.347
   4   2p1/2 -1/2   1   5     -40.74011064       -62072.343     0.346
   4   2p3/2  1/2  -2   3     -40.10604057        11901.197     0.318
   4   2p1/2  1/2   1   3     -40.73672473        61762.435    -0.317
   4   2p3/2  3/2  -2   3     -40.10953944        35202.228     0.998
                                                      0.186     0.000

   4   3s1/2 -1/2  -1  11      -4.44232702       -29898.974    -1.000
   4   3s1/2  1/2  -1   3      -4.47373711        29927.604     1.000
                                                     28.630    -0.000

   4   3p3/2 -3/2  -2  13      -2.33803912        -4272.033    -1.000
   4   3p3/2 -1/2  -2   4      -2.34589854        -1178.668    -0.614
   4   3p1/2 -1/2   1   5      -2.43736376        -7797.179     0.614
   4   3p3/2  1/2  -2   4      -2.35543427         2187.966    -0.071
   4   3p1/2  1/2   1   4      -2.42778605         6781.389     0.071
   4   3p3/2  3/2  -2   3      -2.36865394         4278.561     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -46.354
                                      (S)           -46.578
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34162682      -345274.360    -0.997
   5   1s1/2  1/2  -1   2    -109.34158981       345274.409     0.997
                                                      0.050    -0.000

   5   2s1/2 -1/2  -1  12      -6.68604538       -23347.494    -1.000
   5   2s1/2  1/2  -1   3      -6.68599996        23347.497     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.89880923        -3546.796    -1.000
   5   2p3/2 -1/2  -2   4      -3.89879112        -1183.930    -0.332
   5   2p1/2 -1/2   1   5      -3.93112771        -6008.541     0.331
   5   2p3/2  1/2  -2   3      -3.89877303         1180.612     0.335
   5   2p1/2  1/2   1   3      -3.93114579         6011.850    -0.334
   5   2p3/2  3/2  -2   3      -3.89875496         3546.805     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62976457     -1761371.761    -0.992
   6   1s1/2  1/2  -1   2    -355.62975073      1761371.797     0.992
                                                      0.036    -0.000

   6   2s1/2 -1/2  -1   8     -38.12603797      -154149.677    -0.999
   6   2s1/2  1/2  -1   3     -38.12585261       154150.618     0.999
                                                      0.941    -0.000

   6   2p3/2 -3/2  -2  10     -31.26045905       -25851.864    -0.998
   6   2p3/2 -1/2  -2   3     -31.26040862        -8619.897    -0.332
   6   2p1/2 -1/2   1   5     -31.68346205       -45075.161     0.332
   6   2p3/2  1/2  -2   3     -31.26035820         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.68351159        45080.163    -0.332
   6   2p3/2  3/2  -2   3     -31.26030778        25852.023     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.36189663       -21211.738    -1.000
   6   3s1/2  1/2  -1   3      -3.36134702        21211.673     1.000
                                                     -0.065     0.000

   6   3p3/2 -3/2  -2  14      -1.63016994        -2963.653    -1.000
   6   3p3/2 -1/2  -2   4      -1.62998586         -997.521    -0.323
   6   3p1/2 -1/2   1   5      -1.67788963        -5172.885     0.323
   6   3p3/2  1/2  -2   3      -1.62980318          978.556     0.343
   6   3p1/2  1/2   1   3      -1.67807244         5191.861    -0.343
   6   3p3/2  3/2  -2   3      -1.62962188         2963.637     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.906
                                      (S)             0.912
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000427

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04757749     -2023755.391    -0.991
   7   1s1/2  1/2  -1   2    -392.04756022      2023755.468     0.991
                                                      0.077    -0.000

   7   2s1/2 -1/2  -1   7     -42.98465263      -180185.153    -0.998
   7   2s1/2  1/2  -1   3     -42.98427835       180187.127     0.998
                                                      1.974    -0.000

   7   2p3/2 -3/2  -2   9     -35.59075490       -30283.415    -0.998
   7   2p3/2 -1/2  -2   3     -35.59065484       -10099.410    -0.332
   7   2p1/2 -1/2   1   5     -36.11099504       -53021.877     0.331
   7   2p3/2  1/2  -2   3     -35.59055480        10089.653     0.333
   7   2p1/2  1/2   1   3     -36.11109314        53031.297    -0.332
   7   2p3/2  3/2  -2   3     -35.59045481        30283.749     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92925733       -25373.359    -1.000
   7   3s1/2  1/2  -1   3      -3.92826854        25372.859     1.000
                                                     -0.500     0.000

   7   3p3/2 -3/2  -2  14      -2.01217768        -3595.611    -1.000
   7   3p3/2 -1/2  -2   4      -2.01184943        -1214.927    -0.319
   7   3p1/2 -1/2   1   5      -2.07292067        -6299.433     0.319
   7   3p3/2  1/2  -2   3      -2.01152467         1182.852     0.347
   7   3p1/2  1/2   1   3      -2.07324615         6331.617    -0.347
   7   3p3/2  3/2  -2   3      -2.01120331         3595.498     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.543
                                      (S)             1.551
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000288

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27901113     -2312225.437    -0.990
   8   1s1/2  1/2  -1   2    -430.27916855      2312222.765     0.990
                                                     -2.672     0.000

   8   2s1/2 -1/2  -1   7     -48.07107167      -209249.392    -0.998
   8   2s1/2  1/2  -1   3     -48.08532150       209170.972     0.998
                                                    -78.420     0.000

   8   2p3/2 -3/2  -2   9     -40.13276980       -35215.961    -0.998
   8   2p3/2 -1/2  -2   4     -40.13646108       -11567.087    -0.348
   8   2p1/2 -1/2   1   5     -40.77429131       -62085.522     0.347
   8   2p3/2  1/2  -2   3     -40.14019458        11914.832     0.317
   8   2p1/2  1/2   1   3     -40.77063914        61751.229    -0.316
   8   2p3/2  3/2  -2   3     -40.14397178        35202.711     0.998
                                                      0.200     0.000

   8   3s1/2 -1/2  -1  11      -4.46357171       -29953.036    -1.000
   8   3s1/2  1/2  -1   3      -4.49744472        29983.731     1.000
                                                     30.695    -0.000

   8   3p3/2 -3/2  -2  13      -2.35741150        -4284.667    -1.000
   8   3p3/2 -1/2  -2   4      -2.36573415        -1178.015    -0.629
   8   3p1/2 -1/2   1   5      -2.45894246        -7824.351     0.629
   8   3p3/2  1/2  -2   4      -2.37592077         2271.739    -0.103
   8   3p1/2  1/2   1   4      -2.44871110         6723.679     0.103
   8   3p3/2  3/2  -2   3      -2.39044423         4291.641     1.000
                                                      0.027    -0.000

  ---------------------------------------------------------
                                                    -50.170
                                      (S)           -50.397
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003186


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0380834814
                  INT       -0.0380834814     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008062331
                  INT       -0.0008062331     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000290845
                  INT        0.0000290845     RAT   1.0000000000
 IT   2  charge   DNS       -0.0114357957
                  INT       -0.0114357957     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053347269
                  INT       -0.0053347269     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001349588
                  INT       -0.0001349588     RAT   1.0000000000
 IT   3  charge   DNS       -0.0007001360
                  INT       -0.0007001360     RAT   1.0000000000
 IT   3  spin     DNS       -0.0077171959
                  INT       -0.0077171959     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001347563
                  INT        0.0001347563     RAT   1.0000000000
 IT   4  charge   DNS       -0.0004620119
                  INT       -0.0004620119     RAT   1.0000000000
 IT   4  spin     DNS       -0.0098646253
                  INT       -0.0098646253     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003066240
                  INT        0.0003066240     RAT   1.0000000000
 IT   5  charge   DNS       -0.0370196207
                  INT       -0.0370196207     RAT   1.0000000000
 IT   5  spin     DNS       -0.0011586684
                  INT       -0.0011586684     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000419469
                  INT       -0.0000419469     RAT   1.0000000000
 IT   6  charge   DNS       -0.0649549638
                  INT       -0.0649549638     RAT   1.0000000000
 IT   6  spin     DNS       -0.0046363925
                  INT       -0.0046363925     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002118411
                  INT       -0.0002118411     RAT   1.0000000000
 IT   7  charge   DNS       -0.0672229379
                  INT       -0.0672229379     RAT   1.0000000000
 IT   7  spin     DNS       -0.0058163325
                  INT       -0.0058163325     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0003817498
                  INT       -0.0003817498     RAT   1.0000000000
 IT   8  charge   DNS       -0.0515245293
                  INT       -0.0515245293     RAT   1.0000000000
 IT   8  spin     DNS        0.0081573318
                  INT        0.0081573318     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0015814124
                  INT       -0.0015814124     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2051287767
 <SCF>:     TOTDOSEF    25.2737372264  TOTDOSEFX   25.2737372264

 <CHRDNS>:  TOTNOS       9.2051287767  DQ           0.2051287767
 <CHRDNS>:  TOTDOS      25.2737372264  TOTDOSX     25.2737372264


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.20512878 els.
 E_F CORRECTION     -0.00811628
 NEW FERMI ENERGY    0.71763382


  33 E= 0.7176 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0897   1.0354    0.0077  -0.0020  -0.00000  0.00000    -5.49 s      0.06
  p    1.1376   1.5145    0.0484  -0.0086   0.00160 -0.00002     0.04 ns     0.00
  d    1.4735   0.3203    0.1109   0.0015  -0.00573 -0.00003    -0.02 cor    0.06
  f    0.3756   0.0608    0.0181   0.0006  -0.00186  0.00004   -0.01
 sum   3.0764   2.9309    0.1851  -0.0086  -0.00599 -0.00000    -5.48 v+c   -5.42
 E_band         1.32096266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.5701    0.0049  -0.0022  -0.00000  0.00000   -11.14 s      0.49
  p    1.5736   0.6840   -0.0643  -0.0029   0.00164 -0.00009    -0.09 ns    -0.00
  d   13.6965   2.5598   -1.2236  -0.0187   0.11522 -0.00165    -0.27 cor    0.48
  f    0.3733   0.0689    0.0182   0.0005  -0.00152  0.00005   -0.01
 sum  15.7445   3.8829   -1.2649  -0.0234   0.11534 -0.00169   -11.51 v+c  -11.02
 E_band         2.27573347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0981   0.6186    0.0052  -0.0024  -0.00000  0.00000   -11.77 s      1.30
  p    1.4538   0.7605   -0.0379  -0.0041   0.00160 -0.00007    -0.04 ns    -0.01
  d   12.3239   3.5447   -0.4625  -0.0459   0.07635 -0.00011     0.13 cor    1.29
  f    0.3655   0.0658    0.0177   0.0005  -0.00153  0.00005   -0.01
 sum  14.2413   4.9896   -0.4774  -0.0518   0.07642 -0.00013   -11.69 v+c  -10.40
 E_band         2.94190555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0978   0.6569    0.0049   0.0026  -0.00000 -0.00000    18.37 s    -46.58
  p    1.4085   0.8130   -0.0337   0.0036   0.00174 -0.00013    -0.19 ns     0.22
  d   11.4036   4.5465   -0.7413   0.2518   0.10584 -0.00242    -1.90 cor  -46.35
  f    0.3554   0.0630    0.0188   0.0007  -0.00144  0.00005   -0.01
 sum  13.2652   6.0794   -0.7513   0.2587   0.10613 -0.00250    16.27 v+c  -30.08
 E_band         3.58325394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2708   1.0061    0.0297  -0.0024  -0.00000  0.00000    -6.34 s      0.05
  p    1.1308   1.4876    0.0483  -0.0079   0.00040 -0.00002     0.03 ns     0.00
  d    1.5411   0.3752   -0.0792   0.0019  -0.00548 -0.00022    -0.02 cor    0.05
  f    0.2575   0.0639   -0.0050   0.0007  -0.00147 -0.00000   -0.01
 sum   3.2002   2.9328   -0.0062  -0.0077  -0.00654 -0.00024    -6.34 v+c   -6.29
 E_band         1.28445348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   0.5558    0.0159  -0.0018  -0.00000  0.00000    -8.87 s      0.91
  p    1.2423   0.7567   -0.0223  -0.0028  -0.00019 -0.00003    -0.01 ns    -0.01
  d   10.2740   2.5463    0.1938  -0.0320   0.00146 -0.00086    -0.09 cor    0.91
  f    0.2884   0.0712   -0.0045   0.0007  -0.00156 -0.00000   -0.01
 sum  11.9998   3.9300    0.1828  -0.0360  -0.00029 -0.00090    -8.98 v+c   -8.08
 E_band         2.19895985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2009   0.5998    0.0170  -0.0020  -0.00000  0.00000    -9.87 s      1.55
  p    1.1992   0.8210   -0.0100  -0.0036  -0.00014 -0.00003     0.01 ns    -0.01
  d   16.3078   3.5589    0.7835  -0.0540   0.00789 -0.00078    -0.06 cor    1.54
  f    0.2771   0.0683   -0.0046   0.0007  -0.00151 -0.00000   -0.01
 sum  17.9850   5.0481    0.7858  -0.0589   0.00624 -0.00081    -9.94 v+c   -8.39
 E_band         2.86706797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7176 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2085   0.6317    0.0181   0.0034  -0.00000 -0.00000    20.99 s    -50.40
  p    1.1955   0.8598   -0.0090   0.0046  -0.00003 -0.00009    -0.15 ns     0.23
  d   23.4465   4.6103    2.9539   0.3966   0.26524 -0.00810    -4.83 cor  -50.17
  f    0.2662   0.0655   -0.0038   0.0009  -0.00146  0.00000   -0.01
 sum  25.1167   6.1673    2.9592   0.4056   0.26375 -0.00819    16.00 v+c  -34.17
 E_band         3.55104698 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.2737   9.0000             0.1129           -0.00330
 E_band         4.99582000 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.930931326255278     
 <SCF>:   QEL    21.882851165938085     
 <SCF>:   QEL    22.989568553558971     
 <SCF>:   QEL    24.079415178093683     
 <SCF>:   QEL    12.932840604552210     
 <SCF>:   QEL    21.929999365197329     
 <SCF>:   QEL    23.048079593260223     
 <SCF>:   QEL    24.167301044116545     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93093  -0.06907   0.00000    1  -0.01891   0.01325
       2   721  22  21.88285  -0.11715   0.00000    1  -0.01891   0.01325
       3   721  23  22.98957  -0.01043  -0.00000    1  -0.01891   0.01325
       4   721  24  24.07942   0.07942   0.00000    1  -0.01891   0.01325
       5   721  13  12.93284  -0.06716   0.00000    2   0.01891  -0.01325
       6   721  22  21.93000  -0.07000  -0.00000    2   0.01891  -0.01325
       7   721  23  23.04808   0.04808  -0.00000    2   0.01891  -0.01325
       8   721  24  24.16730   0.16730  -0.00000    2   0.01891  -0.01325

     total energy       -3090.30009538

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756209
 *******************************************************************************

     rms-error for type  1:  V =  4.6907D-01     B =  3.2979D-03
     rms-error for type  2:  V =  1.5133D-01     B =  5.4026D-03
     rms-error for type  3:  V =  2.4816D-01     B =  8.9621D-03
     rms-error for type  4:  V =  4.3946D-01     B =  4.2063D-02
     rms-error for type  5:  V =  1.5289D+00     B =  3.0494D-03
     rms-error for type  6:  V =  3.4839D-01     B =  7.6448D-03
     rms-error for type  7:  V =  1.0908D-01     B =  9.4856D-03
     rms-error for type  8:  V =  6.2252D-01     B =  2.7134D-02
     iter.   8     average:  V =  1.5289D+00     B =  4.2063D-02

     execution time for last iteration        12.662 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   8 ERR 0.153E+01 0.421E-01 EF  0.71763 -0.00812 D  25.274 M   0.1129  -0.0033
     ETOT      -3090.30009538    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.359296     2     2    core     -
          Al     1  13   2  s  1/2      -6.712404     2     4    core     -
          Al     1  13   2  p  1/2      -3.956851
          Al     1  13   2  p  3/2      -3.924522     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634546     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130094     2     4    core     -
          Ti     2  22   2  p  1/2     -31.687809
          Ti     2  22   2  p  3/2     -31.264690     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361273     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678161
          Ti     2  22   3  p  3/2      -1.630112     6    18    core     -

          V      3  23   1  s  1/2    -392.057982     2     2    core     -
          V      3  23   2  s  1/2     -42.995542     2     4    core     -
          V      3  23   2  p  1/2     -36.122237
          V      3  23   2  p  3/2     -35.601782     6    10    core     -
          V      3  23   3  s  1/2      -3.929430     2    12    core     -
          V      3  23   3  p  1/2      -2.073614
          V      3  23   3  p  3/2      -2.012173     6    18    core     -

          Cr     4  24   1  s  1/2    -430.273082     2     2    core     -
          Cr     4  24   2  s  1/2     -48.087082     2     4    core     -
          Cr     4  24   2  p  1/2     -40.779619
          Cr     4  24   2  p  3/2     -40.145692     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488975     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458595
          Cr     4  24   3  p  3/2      -2.381713     6    18    core     -

          Al     5  13   1  s  1/2    -109.402979     2     2    core     -
          Al     5  13   2  s  1/2      -6.744765     2     4    core     -
          Al     5  13   2  p  1/2      -3.989692
          Al     5  13   2  p  3/2      -3.957311     6    10    core     -

          Ti     6  22   1  s  1/2    -355.681709     2     2    core     -
          Ti     6  22   2  s  1/2     -38.180172     2     4    core     -
          Ti     6  22   2  p  1/2     -31.737650
          Ti     6  22   2  p  3/2     -31.314540     6    10    core     -
          Ti     6  22   3  s  1/2      -3.398117     2    12    core     -
          Ti     6  22   3  p  1/2      -1.712250
          Ti     6  22   3  p  3/2      -1.663917     6    18    core     -

          V      7  23   1  s  1/2    -392.092763     2     2    core     -
          V      7  23   2  s  1/2     -43.032841     2     4    core     -
          V      7  23   2  p  1/2     -36.159284
          V      7  23   2  p  3/2     -35.638844     6    10    core     -
          V      7  23   3  s  1/2      -3.958556     2    12    core     -
          V      7  23   3  p  1/2      -2.100858
          V      7  23   3  p  3/2      -2.039188     6    18    core     -

          Cr     8  24   1  s  1/2    -430.292860     2     2    core     -
          Cr     8  24   2  s  1/2     -48.107869     2     4    core     -
          Cr     8  24   2  p  1/2     -40.800266
          Cr     8  24   2  p  3/2     -40.166348     6    10    core     -
          Cr     8  24   3  s  1/2      -4.506477     2    12    core     -
          Cr     8  24   3  p  1/2      -2.475004
          Cr     8  24   3  p  3/2      -2.397974     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35932806      -345271.852    -0.997
   1   1s1/2  1/2  -1   2    -109.35926473       345271.965     0.997
                                                      0.112    -0.000

   1   2s1/2 -1/2  -1  12      -6.71244286       -23337.699    -1.000
   1   2s1/2  1/2  -1   3      -6.71236562        23337.693     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.92456849        -3544.292    -1.000
   1   2p3/2 -1/2  -2   4      -3.92453733        -1184.297    -0.331
   1   2p1/2 -1/2   1   5      -3.95683527        -6003.115     0.330
   1   2p3/2  1/2  -2   3      -3.92450623         1178.592     0.336
   1   2p1/2  1/2   1   3      -3.95686635         6008.808    -0.336
   1   2p3/2  3/2  -2   3      -3.92447519         3544.304     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.106
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63456013     -1761371.751    -0.992
   2   1s1/2  1/2  -1   2    -355.63453286      1761371.801     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.13018985      -154155.728    -0.999
   2   2s1/2  1/2  -1   3     -38.12999839       154156.633     0.999
                                                      0.905    -0.000

   2   2p3/2 -3/2  -2  10     -31.26477053       -25852.799    -0.998
   2   2p3/2 -1/2  -2   3     -31.26471701        -8620.366    -0.332
   2   2p1/2 -1/2   1   5     -31.68778292       -45076.570     0.332
   2   2p3/2  1/2  -2   3     -31.26466351         8614.887     0.333
   2   2p1/2  1/2   1   3     -31.68783559        45081.896    -0.332
   2   2p3/2  3/2  -2   3     -31.26461003        25852.951     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36154927       -21212.791    -1.000
   2   3s1/2  1/2  -1   3      -3.36099704        21212.662     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.63038757        -2963.727    -1.000
   2   3p3/2 -1/2  -2   4      -1.63020259         -997.601    -0.323
   2   3p1/2 -1/2   1   5      -1.67807086        -5173.023     0.323
   2   3p3/2  1/2  -2   3      -1.63001904          978.529     0.343
   2   3p1/2  1/2   1   3      -1.67825458         5192.110    -0.343
   2   3p3/2  3/2  -2   3      -1.62983687         2963.707     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.820
                                      (S)             0.827
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000537

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05799838     -2023752.763    -0.991
   3   1s1/2  1/2  -1   2    -392.05796560      2023752.888     0.991
                                                      0.126    -0.000

   3   2s1/2 -1/2  -1   7     -42.99580957      -180192.752    -0.998
   3   2s1/2  1/2  -1   3     -42.99527518       180195.530     0.998
                                                      2.778    -0.000

   3   2p3/2 -3/2  -2   9     -35.60199792       -30284.295    -0.998
   3   2p3/2 -1/2  -2   3     -35.60185406       -10101.865    -0.332
   3   2p1/2 -1/2   1   5     -36.12216613       -53021.362     0.331
   3   2p3/2  1/2  -2   3     -35.60171028        10087.838     0.333
   3   2p1/2  1/2   1   3     -36.12230721        53034.915    -0.332
   3   2p3/2  3/2  -2   3     -35.60156657        30284.763     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93013602       -25396.389    -1.000
   3   3s1/2  1/2  -1   3      -3.92872336        25395.691     1.000
                                                     -0.698     0.000

   3   3p3/2 -3/2  -2  14      -2.01286976        -3600.031    -1.000
   3   3p3/2 -1/2  -2   4      -2.01239789        -1223.706    -0.313
   3   3p1/2 -1/2   1   5      -2.07338811        -6299.810     0.313
   3   3p3/2  1/2  -2   3      -2.01193322         1177.784     0.353
   3   3p1/2  1/2   1   3      -2.07385376         6345.875    -0.353
   3   3p3/2  3/2  -2   3      -2.01147543         3599.881     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.193
                                      (S)             2.206
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000521

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.27304064     -2312200.933    -0.990
   4   1s1/2  1/2  -1   2    -430.27312328      2312198.892     0.990
                                                     -2.041     0.000

   4   2s1/2 -1/2  -1   7     -48.08128292      -209219.164    -0.998
   4   2s1/2  1/2  -1   3     -48.09288179       209154.900     0.998
                                                    -64.264     0.000

   4   2p3/2 -3/2  -2   9     -40.14114335       -35208.726    -0.998
   4   2p3/2 -1/2  -2   4     -40.14414823       -11596.185    -0.345
   4   2p1/2 -1/2   1   5     -40.78113118       -62044.994     0.344
   4   2p3/2  1/2  -2   3     -40.14718105        11878.639     0.320
   4   2p1/2  1/2   1   3     -40.77816503        61773.560    -0.319
   4   2p3/2  3/2  -2   3     -40.15024262        35197.870     0.998
                                                      0.164     0.000

   4   3s1/2 -1/2  -1  11      -4.47519703       -29981.354    -1.000
   4   3s1/2  1/2  -1   3      -4.50275294        30007.230     1.000
                                                     25.876    -0.000

   4   3p3/2 -3/2  -2  13      -2.36829141        -4290.906    -1.000
   4   3p3/2 -1/2  -2   4      -2.37540637        -1194.244    -0.587
   4   3p1/2 -1/2   1   5      -2.46492185        -7819.213     0.586
   4   3p3/2  1/2  -2   4      -2.38389807         2071.814    -0.017
   4   3p1/2  1/2   1   4      -2.45639245         6935.792     0.018
   4   3p3/2  3/2  -2   3      -2.39513551         4296.782     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -40.240
                                      (S)           -40.429
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003178

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40300848      -345278.116    -0.997
   5   1s1/2  1/2  -1   2    -109.40294897       345278.201     0.997
                                                      0.085    -0.000

   5   2s1/2 -1/2  -1  12      -6.74480153       -23360.154    -1.000
   5   2s1/2  1/2  -1   3      -6.74472845        23360.158     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.95735461        -3549.624    -1.000
   5   2p3/2 -1/2  -2   4      -3.95732538        -1185.895    -0.331
   5   2p1/2 -1/2   1   5      -3.98967759        -6012.246     0.331
   5   2p3/2  1/2  -2   3      -3.95729621         1180.546     0.336
   5   2p1/2  1/2   1   3      -3.98970674         6017.582    -0.335
   5   2p3/2  3/2  -2   3      -3.95726709         3549.637     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.68172033     -1761367.571    -0.992
   6   1s1/2  1/2  -1   2    -355.68169734      1761367.637     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.18033120      -154156.322    -0.999
   6   2s1/2  1/2  -1   3     -38.18001306       154157.939     0.999
                                                      1.618    -0.000

   6   2p3/2 -3/2  -2  10     -31.31466950       -25852.351    -0.998
   6   2p3/2 -1/2  -2   3     -31.31458298        -8621.928    -0.332
   6   2p1/2 -1/2   1   5     -31.73760712       -45074.207     0.331
   6   2p3/2  1/2  -2   3     -31.31449649         8613.072     0.333
   6   2p1/2  1/2   1   3     -31.73769210        45082.786    -0.332
   6   2p3/2  3/2  -2   3     -31.31441003        25852.625     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39858691       -21277.255    -1.000
   6   3s1/2  1/2  -1   3      -3.39764738        21277.127     1.000
                                                     -0.127     0.000

   6   3p3/2 -3/2  -2  15      -1.66438483        -2978.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.66406860        -1009.491    -0.316
   6   3p1/2 -1/2   1   5      -1.71209807        -5191.290     0.316
   6   3p3/2  1/2  -2   3      -1.66375647          977.088     0.350
   6   3p1/2  1/2   1   3      -1.71241043         5223.714    -0.350
   6   3p3/2  3/2  -2   3      -1.66344831         2978.486     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.545
                                      (S)             1.556
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000698

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.09277683     -2023749.462    -0.991
   7   1s1/2  1/2  -1   2    -392.09274843      2023749.596     0.991
                                                      0.134    -0.000

   7   2s1/2 -1/2  -1   7     -43.03316505      -180191.232    -0.998
   7   2s1/2  1/2  -1   3     -43.03251778       180194.650     0.998
                                                      3.418    -0.000

   7   2p3/2 -3/2  -2   9     -35.63910295       -30283.591    -0.998
   7   2p3/2 -1/2  -2   3     -35.63892999       -10103.069    -0.332
   7   2p1/2 -1/2   1   5     -36.15919959       -53018.825     0.331
   7   2p3/2  1/2  -2   3     -35.63875713        10086.208     0.334
   7   2p1/2  1/2   1   3     -36.15936909        53035.101    -0.333
   7   2p3/2  3/2  -2   3     -35.63858440        30284.168     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95940685       -25445.665    -1.000
   7   3s1/2  1/2  -1   3      -3.95770561        25444.768     1.000
                                                     -0.897     0.000

   7   3p3/2 -3/2  -2  14      -2.04002628        -3611.735    -1.000
   7   3p3/2 -1/2  -2   4      -2.03945752        -1232.551    -0.309
   7   3p1/2 -1/2   1   5      -2.10058793        -6314.737     0.309
   7   3p3/2  1/2  -2   4      -2.03889918         1177.389     0.357
   7   3p1/2  1/2   1   4      -2.10114757         6370.094    -0.357
   7   3p3/2  3/2  -2   3      -2.03835070         3611.533     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.641
                                      (S)             2.655
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000471

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.29280527     -2312200.526    -0.990
   8   1s1/2  1/2  -1   2    -430.29291425      2312198.117     0.990
                                                     -2.409     0.000

   8   2s1/2 -1/2  -1   7     -48.10111974      -209222.870    -0.998
   8   2s1/2  1/2  -1   3     -48.11461980       209148.195     0.998
                                                    -74.676     0.000

   8   2p3/2 -3/2  -2   9     -40.16105108       -35209.182    -0.998
   8   2p3/2 -1/2  -2   4     -40.16454477       -11573.871    -0.347
   8   2p1/2 -1/2   1   5     -40.80203241       -62065.524     0.346
   8   2p3/2  1/2  -2   3     -40.16807627        11902.792     0.318
   8   2p1/2  1/2   1   3     -40.79857839        61749.409    -0.317
   8   2p3/2  3/2  -2   3     -40.17164683        35196.567     0.998
                                                      0.191     0.000

   8   3s1/2 -1/2  -1  11      -4.49046008       -30007.889    -1.000
   8   3s1/2  1/2  -1   3      -4.52249456        30037.782     1.000
                                                     29.892    -0.000

   8   3p3/2 -3/2  -2  14      -2.38236407        -4297.657    -1.000
   8   3p3/2 -1/2  -2   4      -2.39035250        -1184.902    -0.617
   8   3p1/2 -1/2   1   5      -2.48264934        -7843.615     0.617
   8   3p3/2  1/2  -2   4      -2.40006057         2214.719    -0.077
   8   3p1/2  1/2   1   4      -2.47289793         6807.049     0.077
   8   3p3/2  3/2  -2   3      -2.41358674         4304.425     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -46.983
                                      (S)           -47.192
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002870


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0392336758
                  INT       -0.0392336758     RAT   1.0000000000
 IT   1  spin     DNS        0.0001557569
                  INT        0.0001557569     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000045532
                  INT        0.0000045532     RAT   1.0000000000
 IT   2  charge   DNS       -0.0144486240
                  INT       -0.0144486240     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062522711
                  INT       -0.0062522711     RAT   1.0000000000
 IT   2  orbital  DNS        0.0002574794
                  INT        0.0002574794     RAT   1.0000000000
 IT   3  charge   DNS       -0.0113561604
                  INT       -0.0113561604     RAT   1.0000000000
 IT   3  spin     DNS       -0.0062515991
                  INT       -0.0062515991     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002940497
                  INT        0.0002940497     RAT   1.0000000000
 IT   4  charge   DNS       -0.0147323850
                  INT       -0.0147323850     RAT   1.0000000000
 IT   4  spin     DNS       -0.0079612303
                  INT       -0.0079612303     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003664598
                  INT        0.0003664598     RAT   1.0000000000
 IT   5  charge   DNS       -0.0387145170
                  INT       -0.0387145170     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005586790
                  INT       -0.0005586790     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000588177
                  INT       -0.0000588177     RAT   1.0000000000
 IT   6  charge   DNS       -0.0729202032
                  INT       -0.0729202032     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017537927
                  INT       -0.0017537927     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002556052
                  INT       -0.0002556052     RAT   1.0000000000
 IT   7  charge   DNS       -0.0748900915
                  INT       -0.0748900915     RAT   1.0000000000
 IT   7  spin     DNS       -0.0011081901
                  INT       -0.0011081901     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002464868
                  INT       -0.0002464868     RAT   1.0000000000
 IT   8  charge   DNS       -0.0498363350
                  INT       -0.0498363350     RAT   1.0000000000
 IT   8  spin     DNS        0.0200420874
                  INT        0.0200420874     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006585874
                  INT       -0.0006585874     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.4563696448
 <SCF>:     TOTDOSEF    27.1955650676  TOTDOSEFX   27.1955650676

 <CHRDNS>:  TOTNOS       9.4563696448  DQ           0.4563696448
 <CHRDNS>:  TOTDOS      27.1955650676  TOTDOSX     27.1955650676


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.45636964 els.
 E_F CORRECTION     -0.01678103
 NEW FERMI ENERGY    0.70085279


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0956   1.0378    0.0106  -0.0019  -0.00000  0.00000    -5.03 s      0.11
  p    1.2206   1.4996    0.0566  -0.0079   0.00382 -0.00004     0.02 ns     0.00
  d    1.7077   0.3075    0.0909   0.0017  -0.01305  0.00005    -0.02 cor    0.11
  f    0.4223   0.0588    0.0118   0.0007  -0.00518  0.00008   -0.01
 sum   3.4463   2.9038    0.1699  -0.0074  -0.01441  0.00009    -5.03 v+c   -4.92
 E_band         1.26968125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.5657    0.0083  -0.0021  -0.00000  0.00000   -10.43 s      0.83
  p    1.5003   0.6641    0.0024  -0.0032   0.00424 -0.00012    -0.13 ns    -0.01
  d   10.8674   2.6521   -0.3438  -0.0321   0.08154 -0.00077    -0.06 cor    0.82
  f    0.4146   0.0664    0.0129   0.0006  -0.00481  0.00008   -0.01
 sum  12.8850   3.9484   -0.3202  -0.0369   0.08098 -0.00081   -10.63 v+c   -9.81
 E_band         2.26714031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.6100    0.0086  -0.0023  -0.00000  0.00000   -11.39 s      2.21
  p    1.4254   0.7316    0.0130  -0.0042   0.00410 -0.00010    -0.08 ns    -0.01
  d   10.3906   3.6379    0.2282  -0.0572   0.04175  0.00058     0.37 cor    2.19
  f    0.4039   0.0632    0.0124   0.0006  -0.00471  0.00008   -0.01
 sum  12.3210   5.0426    0.2622  -0.0632   0.04114  0.00055   -11.11 v+c   -8.92
 E_band         2.91191371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1018   0.6443    0.0084   0.0021  -0.00000 -0.00000    15.00 s    -40.43
  p    1.4028   0.7753    0.0133   0.0024   0.00419 -0.00015    -0.20 ns     0.19
  d   10.5702   4.6097    0.2175   0.2180   0.06560 -0.00150    -1.44 cor  -40.24
  f    0.3910   0.0603    0.0137   0.0007  -0.00452  0.00008   -0.01
 sum  12.4658   6.0896    0.2529   0.2233   0.06527 -0.00157    13.36 v+c  -26.88
 E_band         3.51584737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3288   1.0264    0.0242  -0.0019  -0.00000  0.00000    -5.27 s      0.09
  p    1.1950   1.5159    0.0553  -0.0073   0.00244 -0.00004     0.02 ns     0.00
  d    1.4317   0.3741   -0.0062   0.0006  -0.00195 -0.00026    -0.01 cor    0.09
  f    0.2504   0.0630    0.0024   0.0005  -0.00125 -0.00001   -0.01
 sum   3.2058   2.9794    0.0757  -0.0081  -0.00076 -0.00031    -5.27 v+c   -5.18
 E_band         1.25164811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2226   0.5518    0.0167  -0.0017  -0.00000  0.00000    -8.20 s      1.56
  p    1.2057   0.7395    0.0178  -0.0030   0.00148 -0.00005    -0.04 ns    -0.01
  d   11.6638   2.6232    0.3726  -0.0343   0.05457 -0.00142    -0.22 cor    1.54
  f    0.2792   0.0692    0.0034   0.0005  -0.00137 -0.00001   -0.01
 sum  13.3714   3.9838    0.4105  -0.0386   0.05468 -0.00148    -8.46 v+c   -6.92
 E_band         2.17588889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.5902    0.0175  -0.0019  -0.00000  0.00000    -9.28 s      2.65
  p    1.1875   0.7929    0.0226  -0.0037   0.00155 -0.00005    -0.02 ns    -0.01
  d   19.2820   3.5650    0.7481  -0.0552   0.11540 -0.00182    -0.39 cor    2.64
  f    0.2663   0.0660    0.0030   0.0005  -0.00131 -0.00001   -0.01
 sum  20.9672   5.0142    0.7912  -0.0603   0.11565 -0.00188    -9.70 v+c   -7.06
 E_band         2.78005426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2413   0.6183    0.0184   0.0033  -0.00000 -0.00000    19.82 s    -47.19
  p    1.1953   0.8239    0.0227   0.0040   0.00170 -0.00011    -0.16 ns     0.21
  d   27.7865   4.5773    2.4129   0.4079   0.58882 -0.01136    -6.35 cor  -46.98
  f    0.2549   0.0631    0.0035   0.0007  -0.00125 -0.00001   -0.03
 sum  29.4779   6.0827    2.4576   0.4159   0.58926 -0.01147    13.28 v+c  -33.71
 E_band         3.42170404 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.1956   9.0000             0.1016           -0.00415
 E_band         4.88012546 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.903750345673153     
 <SCF>:   QEL    21.948353141812554     
 <SCF>:   QEL    23.042578061938642     
 <SCF>:   QEL    24.089613403568414     
 <SCF>:   QEL    12.979385567547141     
 <SCF>:   QEL    21.983804246645047     
 <SCF>:   QEL    23.014187947964427     
 <SCF>:   QEL    24.082653353134805     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.90375  -0.09625  -0.00000    1  -0.01510   0.01058
       2   721  22  21.94835  -0.05165   0.00000    1  -0.01510   0.01058
       3   721  23  23.04258   0.04258   0.00000    1  -0.01510   0.01058
       4   721  24  24.08961   0.08961   0.00000    1  -0.01510   0.01058
       5   721  13  12.97939  -0.02061  -0.00000    2   0.01510  -0.01058
       6   721  22  21.98380  -0.01620  -0.00000    2   0.01510  -0.01058
       7   721  23  23.01419   0.01419  -0.00000    2   0.01510  -0.01058
       8   721  24  24.08265   0.08265   0.00000    2   0.01510  -0.01058

     total energy       -3090.30648056

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  6.9072D-01     B =  1.5652D-03
     rms-error for type  2:  V =  7.0479D-01     B =  7.8056D-03
     rms-error for type  3:  V =  7.5372D-01     B =  8.3914D-03
     rms-error for type  4:  V =  4.1809D-01     B =  3.5500D-02
     rms-error for type  5:  V =  5.9041D-01     B =  2.6027D-03
     rms-error for type  6:  V =  4.7203D-01     B =  6.0152D-03
     rms-error for type  7:  V =  2.9504D-01     B =  6.8007D-03
     rms-error for type  8:  V =  4.2597D-01     B =  1.7624D-02
     iter.   9     average:  V =  7.5372D-01     B =  3.5500D-02

     execution time for last iteration        11.188 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
   9 ERR 0.754E+00 0.355E-01 EF  0.70085 -0.01678 D  27.196 M   0.1016  -0.0041
     ETOT      -3090.30648056    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.628

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.363566     2     2    core     -
          Al     1  13   2  s  1/2      -6.716878     2     4    core     -
          Al     1  13   2  p  1/2      -3.961277
          Al     1  13   2  p  3/2      -3.928947     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630015     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126580     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684166
          Ti     2  22   2  p  3/2     -31.261055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.358691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.675614
          Ti     2  22   3  p  3/2      -1.627571     6    18    core     -

          V      3  23   1  s  1/2    -392.052477     2     2    core     -
          V      3  23   2  s  1/2     -42.991349     2     4    core     -
          V      3  23   2  p  1/2     -36.117866
          V      3  23   2  p  3/2     -35.597425     6    10    core     -
          V      3  23   3  s  1/2      -3.926807     2    12    core     -
          V      3  23   3  p  1/2      -2.071047
          V      3  23   3  p  3/2      -2.009617     6    18    core     -

          Cr     4  24   1  s  1/2    -430.265773     2     2    core     -
          Cr     4  24   2  s  1/2     -48.082059     2     4    core     -
          Cr     4  24   2  p  1/2     -40.774277
          Cr     4  24   2  p  3/2     -40.140375     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487076     2    12    core     -
          Cr     4  24   3  p  1/2      -2.456764
          Cr     4  24   3  p  3/2      -2.379903     6    18    core     -

          Al     5  13   1  s  1/2    -109.406499     2     2    core     -
          Al     5  13   2  s  1/2      -6.749035     2     4    core     -
          Al     5  13   2  p  1/2      -3.993881
          Al     5  13   2  p  3/2      -3.961501     6    10    core     -

          Ti     6  22   1  s  1/2    -355.675229     2     2    core     -
          Ti     6  22   2  s  1/2     -38.174897     2     4    core     -
          Ti     6  22   2  p  1/2     -31.732209
          Ti     6  22   2  p  3/2     -31.309110     6    10    core     -
          Ti     6  22   3  s  1/2      -3.394899     2    12    core     -
          Ti     6  22   3  p  1/2      -1.709180
          Ti     6  22   3  p  3/2      -1.660865     6    18    core     -

          V      7  23   1  s  1/2    -392.087721     2     2    core     -
          V      7  23   2  s  1/2     -43.029132     2     4    core     -
          V      7  23   2  p  1/2     -36.155385
          V      7  23   2  p  3/2     -35.634958     6    10    core     -
          V      7  23   3  s  1/2      -3.957080     2    12    core     -
          V      7  23   3  p  1/2      -2.099497
          V      7  23   3  p  3/2      -2.037848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.284081     2     2    core     -
          Cr     8  24   2  s  1/2     -48.101397     2     4    core     -
          Cr     8  24   2  p  1/2     -40.793457
          Cr     8  24   2  p  3/2     -40.159566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.504126     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472810
          Cr     8  24   3  p  3/2      -2.395818     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36359842      -345271.948    -0.997
   1   1s1/2  1/2  -1   2    -109.36353339       345272.063     0.997
                                                      0.116    -0.000

   1   2s1/2 -1/2  -1  12      -6.71691810       -23338.269    -1.000
   1   2s1/2  1/2  -1   3      -6.71683883        23338.262     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.92899481        -3544.412    -1.000
   1   2p3/2 -1/2  -2   4      -3.92896281        -1184.413    -0.331
   1   2p1/2 -1/2   1   5      -3.96126097        -6003.236     0.330
   1   2p3/2  1/2  -2   3      -3.92893088         1178.557     0.336
   1   2p1/2  1/2   1   3      -3.96129289         6009.081    -0.336
   1   2p3/2  3/2  -2   3      -3.92889901         3544.424     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63002882     -1761370.624    -0.992
   2   1s1/2  1/2  -1   2    -355.63000075      1761370.677     0.992
                                                      0.053    -0.000

   2   2s1/2 -1/2  -1   8     -38.12668507      -154153.627    -0.999
   2   2s1/2  1/2  -1   3     -38.12647527       154154.628     0.999
                                                      1.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26114310       -25852.321    -0.998
   2   2p3/2 -1/2  -2   3     -31.26108466        -8620.462    -0.332
   2   2p1/2 -1/2   1   5     -31.68413711       -45075.513     0.332
   2   2p3/2  1/2  -2   3     -31.26102623         8614.478     0.333
   2   2p1/2  1/2   1   3     -31.68419463        45081.326    -0.332
   2   2p3/2  3/2  -2   3     -31.26096782        25852.490     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.35899447       -21211.319    -1.000
   2   3s1/2  1/2  -1   3      -3.35838825        21211.183     1.000
                                                     -0.136     0.000

   2   3p3/2 -3/2  -2  14      -1.62787339        -2963.400    -1.000
   2   3p3/2 -1/2  -2   4      -1.62767020         -998.455    -0.322
   2   3p1/2 -1/2   1   5      -1.67551529        -5171.494     0.322
   2   3p3/2  1/2  -2   3      -1.62746872          977.521     0.344
   2   3p1/2  1/2   1   3      -1.67571694         5192.445    -0.344
   2   3p3/2  3/2  -2   3      -1.62726892         2963.378     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.911
                                      (S)             0.918
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000587

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05249419     -2023751.286    -0.991
   3   1s1/2  1/2  -1   2    -392.05246049      2023751.418     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.99163563      -180189.609    -0.998
   3   2s1/2  1/2  -1   3     -42.99106331       180192.590     0.998
                                                      2.981    -0.000

   3   2p3/2 -3/2  -2   9     -35.59765552       -30283.609    -0.998
   3   2p3/2 -1/2  -2   3     -35.59750160       -10102.133    -0.332
   3   2p1/2 -1/2   1   5     -36.11779103       -53019.730     0.331
   3   2p3/2  1/2  -2   3     -35.59734778        10087.127     0.333
   3   2p1/2  1/2   1   3     -36.11794195        53034.228    -0.333
   3   2p3/2  3/2  -2   3     -35.59719404        30284.112     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.92756203       -25393.346    -1.000
   3   3s1/2  1/2  -1   3      -3.92605178        25392.588     1.000
                                                     -0.759     0.000

   3   3p3/2 -3/2  -2  14      -2.01036183        -3599.397    -1.000
   3   3p3/2 -1/2  -2   4      -2.00985703        -1225.178    -0.311
   3   3p1/2 -1/2   1   5      -2.07080591        -6297.005     0.311
   3   3p3/2  1/2  -2   3      -2.00936048         1176.101     0.355
   3   3p1/2  1/2   1   3      -2.07130354         6346.239    -0.354
   3   3p3/2  3/2  -2   3      -2.00887177         3599.233     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.342
                                      (S)             2.355
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000554

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26573472     -2312198.001    -0.990
   4   1s1/2  1/2  -1   2    -430.26581179      2312196.009     0.990
                                                     -1.992     0.000

   4   2s1/2 -1/2  -1   7     -48.07636628      -209212.649    -0.998
   4   2s1/2  1/2  -1   3     -48.08775358       209149.524     0.998
                                                    -63.124     0.000

   4   2p3/2 -3/2  -2   9     -40.13591004       -35207.373    -0.998
   4   2p3/2 -1/2  -2   4     -40.13886010       -11598.259    -0.345
   4   2p1/2 -1/2   1   5     -40.77576077       -62040.417     0.344
   4   2p3/2  1/2  -2   3     -40.14183708        11875.511     0.320
   4   2p1/2  1/2   1   3     -40.77284929        61773.988    -0.319
   4   2p3/2  3/2  -2   3     -40.14484176        35196.710     0.998
                                                      0.161     0.000

   4   3s1/2 -1/2  -1  11      -4.47355840       -29975.600    -1.000
   4   3s1/2  1/2  -1   3      -4.50059492        30001.129     1.000
                                                     25.529    -0.000

   4   3p3/2 -3/2  -2  13      -2.36673672        -4289.781    -1.000
   4   3p3/2 -1/2  -2   4      -2.37374544        -1195.600    -0.583
   4   3p1/2 -1/2   1   5      -2.46294144        -7815.385     0.583
   4   3p3/2  1/2  -2   4      -2.38209130         2055.557    -0.011
   4   3p1/2  1/2   1   4      -2.45455839         6949.655     0.011
   4   3p3/2  3/2  -2   3      -2.39307061         4295.578     1.000
                                                      0.025    -0.000

  ---------------------------------------------------------
                                                    -39.402
                                      (S)           -39.587
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003122

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40652921      -345277.911    -0.997
   5   1s1/2  1/2  -1   2    -109.40646809       345277.999     0.997
                                                      0.088    -0.000

   5   2s1/2 -1/2  -1  12      -6.74907238       -23359.866    -1.000
   5   2s1/2  1/2  -1   3      -6.74899727        23359.871     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.96154596        -3549.541    -1.000
   5   2p3/2 -1/2  -2   4      -3.96151591        -1185.944    -0.331
   5   2p1/2 -1/2   1   5      -3.99386634        -6012.026     0.331
   5   2p3/2  1/2  -2   3      -3.96148591         1180.443     0.336
   5   2p1/2  1/2   1   3      -3.99389632         6017.514    -0.335
   5   2p3/2  3/2  -2   3      -3.96145597         3549.555     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.67524089     -1761366.389    -0.992
   6   1s1/2  1/2  -1   2    -355.67521733      1761366.457     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.17506440      -154153.318    -0.999
   6   2s1/2  1/2  -1   3     -38.17472886       154155.027     0.999
                                                      1.709    -0.000

   6   2p3/2 -3/2  -2  10     -31.30924708       -25851.713    -0.998
   6   2p3/2 -1/2  -2   3     -31.30915590        -8621.956    -0.332
   6   2p1/2 -1/2   1   5     -31.73216408       -45072.888     0.331
   6   2p3/2  1/2  -2   3     -31.30906475         8612.624     0.333
   6   2p1/2  1/2   1   3     -31.73225363        45081.928    -0.332
   6   2p3/2  3/2  -2   3     -31.30897364        25852.002     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39539330       -21272.114    -1.000
   6   3s1/2  1/2  -1   3      -3.39440391        21271.972     1.000
                                                     -0.142     0.000

   6   3p3/2 -3/2  -2  15      -1.66135836        -2977.381    -1.000
   6   3p3/2 -1/2  -2   4      -1.66102523        -1010.017    -0.315
   6   3p1/2 -1/2   1   5      -1.70901986        -5188.432     0.315
   6   3p3/2  1/2  -2   3      -1.66069667          975.904     0.351
   6   3p1/2  1/2   1   3      -1.70934869         5222.569    -0.351
   6   3p3/2  3/2  -2   3      -1.66037248         2977.348     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.625
                                      (S)             1.636
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000735

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.08773579     -2023748.094    -0.991
   7   1s1/2  1/2  -1   2    -392.08770672      2023748.234     0.991
                                                      0.140    -0.000

   7   2s1/2 -1/2  -1   7     -43.02947318      -180187.670    -0.998
   7   2s1/2  1/2  -1   3     -43.02879029       180191.280     0.998
                                                      3.610    -0.000

   7   2p3/2 -3/2  -2   9     -35.63523172       -30282.843    -0.998
   7   2p3/2 -1/2  -2   3     -35.63504933       -10103.286    -0.332
   7   2p1/2 -1/2   1   5     -36.15529583       -53017.115     0.331
   7   2p3/2  1/2  -2   3     -35.63486707        10085.507     0.334
   7   2p1/2  1/2   1   3     -36.15547455        53034.277    -0.333
   7   2p3/2  3/2  -2   3     -35.63468493        30283.452     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95797633       -25440.225    -1.000
   7   3s1/2  1/2  -1   3      -3.95618463        25439.264     1.000
                                                     -0.961     0.000

   7   3p3/2 -3/2  -2  14      -2.03873013        -3610.588    -1.000
   7   3p3/2 -1/2  -2   4      -2.03813076        -1233.744    -0.307
   7   3p1/2 -1/2   1   5      -2.09921363        -6311.155     0.307
   7   3p3/2  1/2  -2   4      -2.03754295         1175.665     0.358
   7   3p1/2  1/2   1   4      -2.09980284         6369.444    -0.358
   7   3p3/2  3/2  -2   3      -2.03696605         3610.372     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.775
                                      (S)             2.789
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000495

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.28402822     -2312197.772    -0.990
   8   1s1/2  1/2  -1   2    -430.28413350      2312195.382     0.990
                                                     -2.390     0.000

   8   2s1/2 -1/2  -1   7     -48.09467101      -209216.154    -0.998
   8   2s1/2  1/2  -1   3     -48.10812427       209141.715     0.998
                                                    -74.440     0.000

   8   2p3/2 -3/2  -2   9     -40.15428747       -35207.812    -0.998
   8   2p3/2 -1/2  -2   4     -40.15776877       -11573.982    -0.347
   8   2p1/2 -1/2   1   5     -40.79521668       -62062.643     0.346
   8   2p3/2  1/2  -2   3     -40.16128761        11901.724     0.318
   8   2p1/2  1/2   1   3     -40.79177509        61747.667    -0.317
   8   2p3/2  3/2  -2   3     -40.16484523        35195.236     0.998
                                                      0.190     0.000

   8   3s1/2 -1/2  -1  11      -4.48817838       -29998.019    -1.000
   8   3s1/2  1/2  -1   3      -4.52007499        30027.957     1.000
                                                     29.938    -0.000

   8   3p3/2 -3/2  -2  14      -2.38027712        -4295.622    -1.000
   8   3p3/2 -1/2  -2   4      -2.38823776        -1184.593    -0.616
   8   3p1/2 -1/2   1   5      -2.48041325        -7839.719     0.616
   8   3p3/2  1/2  -2   4      -2.39790742         2209.555    -0.075
   8   3p1/2  1/2   1   4      -2.47070019         6807.995     0.075
   8   3p3/2  3/2  -2   3      -2.41135998         4302.401     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -46.684
                                      (S)           -46.892
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002861


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0335968102
                  INT       -0.0335968102     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011037551
                  INT       -0.0011037551     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000151153
                  INT        0.0000151153     RAT   1.0000000000
 IT   2  charge   DNS       -0.0145754140
                  INT       -0.0145754140     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000329391
                  INT       -0.0000329391     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004812719
                  INT       -0.0004812719     RAT   1.0000000000
 IT   3  charge   DNS        0.0088182899
                  INT        0.0088182899     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047449393
                  INT       -0.0047449393     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000749550
                  INT       -0.0000749550     RAT   1.0000000000
 IT   4  charge   DNS        0.0155818431
                  INT        0.0155818431     RAT   1.0000000000
 IT   4  spin     DNS       -0.0073693737
                  INT       -0.0073693737     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002219778
                  INT        0.0002219778     RAT   1.0000000000
 IT   5  charge   DNS       -0.0337038076
                  INT       -0.0337038076     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008721400
                  INT       -0.0008721400     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000255170
                  INT       -0.0000255170     RAT   1.0000000000
 IT   6  charge   DNS       -0.0555699818
                  INT       -0.0555699818     RAT   1.0000000000
 IT   6  spin     DNS       -0.0045823873
                  INT       -0.0045823873     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000733188
                  INT       -0.0000733188     RAT   1.0000000000
 IT   7  charge   DNS       -0.0547281811
                  INT       -0.0547281811     RAT   1.0000000000
 IT   7  spin     DNS       -0.0071542051
                  INT       -0.0071542051     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000800307
                  INT       -0.0000800307     RAT   1.0000000000
 IT   8  charge   DNS       -0.0428014329
                  INT       -0.0428014329     RAT   1.0000000000
 IT   8  spin     DNS        0.0015719640
                  INT        0.0015719640     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010176226
                  INT       -0.0010176226     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9844424760
 <SCF>:     TOTDOSEF    27.8369098136  TOTDOSEFX   27.8369098136

 <CHRDNS>:  TOTNOS       8.9844424760  DQ          -0.0155575240
 <CHRDNS>:  TOTDOS      27.8369098136  TOTDOSX     27.8369098136


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01555752 els.
 E_F CORRECTION      0.00055888
 NEW FERMI ENERGY    0.70141167


  33 E= 0.7014 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1003   1.0410    0.0010  -0.0018  -0.00000  0.00000    -4.78 s      0.11
  p    1.4127   1.5080   -0.0386  -0.0076   0.00112 -0.00001     0.03 ns     0.00
  d    1.3400   0.3126    0.0404   0.0013  -0.00354 -0.00004    -0.01 cor    0.11
  f    0.3635   0.0595    0.0040   0.0005  -0.00061  0.00003   -0.01
 sum   3.2165   2.9211    0.0067  -0.0075  -0.00303 -0.00002    -4.77 v+c   -4.66
 E_band         1.27917787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1297   0.5650   -0.0029  -0.0020   0.00000  0.00000   -10.02 s      0.92
  p    2.3908   0.6581   -0.2390  -0.0015   0.00092 -0.00009    -0.10 ns    -0.01
  d   17.3895   2.5751   -1.2571  -0.0174   0.07218 -0.00156    -0.26 cor    0.91
  f    0.3651   0.0669    0.0032   0.0005  -0.00032  0.00004   -0.01
 sum  20.2751   3.8651   -1.4957  -0.0205   0.07277 -0.00161   -10.39 v+c   -9.48
 E_band         2.21662928 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1251   0.6094   -0.0022  -0.0022   0.00000  0.00000   -11.02 s      2.36
  p    2.1941   0.7268   -0.2019  -0.0028   0.00129 -0.00007    -0.06 ns    -0.01
  d   16.0580   3.5783   -0.9256  -0.0471   0.08085 -0.00007     0.14 cor    2.34
  f    0.3538   0.0637    0.0033   0.0005  -0.00037  0.00004   -0.01
 sum  18.7310   4.9781   -1.1264  -0.0517   0.08177 -0.00011   -10.94 v+c   -8.60
 E_band         2.87677604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6442   -0.0028   0.0021   0.00000 -0.00000    14.91 s    -39.59
  p    2.1198   0.7717   -0.1998   0.0037   0.00162 -0.00013    -0.18 ns     0.19
  d   14.0563   4.5850   -1.7262   0.2280   0.13203 -0.00219    -1.75 cor  -39.40
  f    0.3421   0.0608    0.0043   0.0006  -0.00033  0.00004   -0.01
 sum  16.6424   6.0618   -1.9244   0.2344   0.13333 -0.00228    12.98 v+c  -26.42
 E_band         3.50575741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2438   1.0311    0.0140  -0.0020  -0.00000  0.00000    -5.44 s      0.09
  p    1.3295   1.5261   -0.0260  -0.0070   0.00022 -0.00000     0.03 ns     0.00
  d    1.7714   0.3742   -0.1161   0.0017  -0.00584 -0.00020    -0.02 cor    0.09
  f    0.3002   0.0629   -0.0182   0.0006  -0.00155 -0.00000   -0.01
 sum   3.6448   2.9944   -0.1463  -0.0067  -0.00717 -0.00021    -5.44 v+c   -5.35
 E_band         1.25756456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1983   0.5520    0.0037  -0.0017  -0.00000  0.00000    -8.13 s      1.64
  p    1.7356   0.7369   -0.1378  -0.0021   0.00040 -0.00003    -0.01 ns    -0.01
  d   10.9261   2.6174   -0.2611  -0.0321   0.00530 -0.00065    -0.05 cor    1.62
  f    0.3293   0.0690   -0.0193   0.0006  -0.00163 -0.00001   -0.01
 sum  13.1893   3.9752   -0.4145  -0.0352   0.00407 -0.00068    -8.20 v+c   -6.58
 E_band         2.17772920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2026   0.5913    0.0045  -0.0019  -0.00000  0.00000    -9.26 s      2.79
  p    1.6613   0.7924   -0.1209  -0.0029   0.00038 -0.00002     0.01 ns    -0.01
  d   16.1593   3.6064    0.0742  -0.0569  -0.01035 -0.00027     0.10 cor    2.77
  f    0.3157   0.0659   -0.0187   0.0006  -0.00158 -0.00001   -0.01
 sum  18.3388   5.0560   -0.0610  -0.0611  -0.01155 -0.00030    -9.17 v+c   -6.39
 E_band         2.81528561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7014 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2092   0.6194    0.0047   0.0033  -0.00000 -0.00000    19.74 s    -46.89
  p    1.6527   0.8235   -0.1241   0.0048   0.00053 -0.00008    -0.14 ns     0.21
  d   22.0196   4.6102    1.6798   0.3915   0.11183 -0.00711    -4.43 cor  -46.68
  f    0.3031   0.0630   -0.0173   0.0008  -0.00151 -0.00000   -0.03
 sum  24.1846   6.1160    1.5431   0.4003   0.11085 -0.00719    15.14 v+c  -31.54
 E_band         3.45550559 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.8369   9.0000             0.1055           -0.00277
 E_band         4.89140812 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.921073533792983     
 <SCF>:   QEL    21.865076513772813     
 <SCF>:   QEL    22.978093872164553     
 <SCF>:   QEL    24.061800390933129     
 <SCF>:   QEL    12.994396196817611     
 <SCF>:   QEL    21.975245981741143     
 <SCF>:   QEL    23.055965677844828     
 <SCF>:   QEL    24.116037454345097     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92107  -0.07893  -0.00000    1  -0.03161   0.02214
       2   721  22  21.86508  -0.13492   0.00000    1  -0.03161   0.02214
       3   721  23  22.97809  -0.02191   0.00000    1  -0.03161   0.02214
       4   721  24  24.06180   0.06180  -0.00000    1  -0.03161   0.02214
       5   721  13  12.99440  -0.00560   0.00000    2   0.03161  -0.02214
       6   721  22  21.97525  -0.02475  -0.00000    2   0.03161  -0.02214
       7   721  23  23.05597   0.05597  -0.00000    2   0.03161  -0.02214
       8   721  24  24.11604   0.11604  -0.00000    2   0.03161  -0.02214

     total energy       -3090.30332103

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751223
 *******************************************************************************

     rms-error for type  1:  V =  3.1740D-01     B =  1.5970D-03
     rms-error for type  2:  V =  1.0996D-01     B =  2.1515D-03
     rms-error for type  3:  V =  1.6638D-01     B =  5.1303D-03
     rms-error for type  4:  V =  2.5705D-01     B =  3.1241D-02
     rms-error for type  5:  V =  5.5410D-01     B =  1.3618D-03
     rms-error for type  6:  V =  1.8246D-01     B =  4.4156D-03
     rms-error for type  7:  V =  6.1027D-02     B =  6.2076D-03
     rms-error for type  8:  V =  1.8529D-01     B =  1.8825D-02
     iter.  10     average:  V =  5.5410D-01     B =  3.1241D-02

     execution time for last iteration        13.452 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  10 ERR 0.554E+00 0.312E-01 EF  0.70141  0.00056 D  27.837 M   0.1055  -0.0028
     ETOT      -3090.30332103    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.631

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.369405     2     2    core     -
          Al     1  13   2  s  1/2      -6.723034     2     4    core     -
          Al     1  13   2  p  1/2      -3.967350
          Al     1  13   2  p  3/2      -3.935018     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634215     2     2    core     -
          Ti     2  22   2  s  1/2     -38.131784     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689271
          Ti     2  22   2  p  3/2     -31.266166     6    10    core     -
          Ti     2  22   3  s  1/2      -3.362345     2    12    core     -
          Ti     2  22   3  p  1/2      -1.679001
          Ti     2  22   3  p  3/2      -1.630930     6    18    core     -

          V      3  23   1  s  1/2    -392.053953     2     2    core     -
          V      3  23   2  s  1/2     -42.994247     2     4    core     -
          V      3  23   2  p  1/2     -36.120606
          V      3  23   2  p  3/2     -35.600175     6    10    core     -
          V      3  23   3  s  1/2      -3.928817     2    12    core     -
          V      3  23   3  p  1/2      -2.072860
          V      3  23   3  p  3/2      -2.011406     6    18    core     -

          Cr     4  24   1  s  1/2    -430.260985     2     2    core     -
          Cr     4  24   2  s  1/2     -48.080801     2     4    core     -
          Cr     4  24   2  p  1/2     -40.772565
          Cr     4  24   2  p  3/2     -40.138698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488099     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457670
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.413343     2     2    core     -
          Al     5  13   2  s  1/2      -6.756671     2     4    core     -
          Al     5  13   2  p  1/2      -4.001405
          Al     5  13   2  p  3/2      -3.969024     6    10    core     -

          Ti     6  22   1  s  1/2    -355.673062     2     2    core     -
          Ti     6  22   2  s  1/2     -38.174136     2     4    core     -
          Ti     6  22   2  p  1/2     -31.731274
          Ti     6  22   2  p  3/2     -31.308187     6    10    core     -
          Ti     6  22   3  s  1/2      -3.394803     2    12    core     -
          Ti     6  22   3  p  1/2      -1.709055
          Ti     6  22   3  p  3/2      -1.660740     6    18    core     -

          V      7  23   1  s  1/2    -392.085074     2     2    core     -
          V      7  23   2  s  1/2     -43.028124     2     4    core     -
          V      7  23   2  p  1/2     -36.154166
          V      7  23   2  p  3/2     -35.633754     6    10    core     -
          V      7  23   3  s  1/2      -3.957120     2    12    core     -
          V      7  23   3  p  1/2      -2.099520
          V      7  23   3  p  3/2      -2.037873     6    18    core     -

          Cr     8  24   1  s  1/2    -430.276235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.097173     2     4    core     -
          Cr     8  24   2  p  1/2     -40.788743
          Cr     8  24   2  p  3/2     -40.154889     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503847     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472556
          Cr     8  24   3  p  3/2      -2.395584     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36943954      -345272.172    -0.997
   1   1s1/2  1/2  -1   2    -109.36937112       345272.295     0.997
                                                      0.122    -0.000

   1   2s1/2 -1/2  -1  12      -6.72307519       -23339.362    -1.000
   1   2s1/2  1/2  -1   3      -6.72299181        23339.354     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.93506866        -3544.638    -1.000
   1   2p3/2 -1/2  -2   4      -3.93503499        -1184.644    -0.330
   1   2p1/2 -1/2   1   5      -3.96733349        -6003.456     0.330
   1   2p3/2  1/2  -2   3      -3.93500139         1178.480     0.336
   1   2p1/2  1/2   1   3      -3.96736708         6009.607    -0.336
   1   2p3/2  3/2  -2   3      -3.93496785         3544.651     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.116
                                      (S)             0.115
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63422915     -1761369.264    -0.992
   2   1s1/2  1/2  -1   2    -355.63420034      1761369.317     0.992
                                                      0.053    -0.000

   2   2s1/2 -1/2  -1   8     -38.13189733      -154152.972    -0.999
   2   2s1/2  1/2  -1   3     -38.13167160       154154.056     0.999
                                                      1.084    -0.000

   2   2p3/2 -3/2  -2  10     -31.26625989       -25852.046    -0.998
   2   2p3/2 -1/2  -2   3     -31.26619718        -8620.592    -0.332
   2   2p1/2 -1/2   1   5     -31.68924010       -45074.825     0.332
   2   2p3/2  1/2  -2   3     -31.26613449         8614.171     0.333
   2   2p1/2  1/2   1   3     -31.68930180        45081.061    -0.332
   2   2p3/2  3/2  -2   3     -31.26607182        25852.229     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36267166       -21218.636    -1.000
   2   3s1/2  1/2  -1   3      -3.36201881        21218.493     1.000
                                                     -0.143     0.000

   2   3p3/2 -3/2  -2  14      -1.63125500        -2965.085    -1.000
   2   3p3/2 -1/2  -2   4      -1.63103607         -999.850    -0.321
   2   3p1/2 -1/2   1   5      -1.67889459        -5173.537     0.321
   2   3p3/2  1/2  -2   3      -1.63081913          977.309     0.345
   2   3p1/2  1/2   1   3      -1.67911172         5196.096    -0.345
   2   3p3/2  3/2  -2   3      -1.63060413         2965.061     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      0.986
                                      (S)             0.994
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000626

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05397068     -2023749.382    -0.991
   3   1s1/2  1/2  -1   2    -392.05393570      2023749.522     0.991
                                                      0.140    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455850      -180187.790    -0.998
   3   2s1/2  1/2  -1   3     -42.99393608       180191.040     0.998
                                                      3.250    -0.000

   3   2p3/2 -3/2  -2   9     -35.60042528       -30283.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.60025809       -10102.613    -0.332
   3   2p1/2 -1/2   1   5     -36.12052432       -53018.214     0.331
   3   2p3/2  1/2  -2   3     -35.60009100        10086.314     0.334
   3   2p1/2  1/2   1   3     -36.12068823        53033.959    -0.333
   3   2p3/2  3/2  -2   3     -35.59992402        30283.630     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.92963748       -25399.416    -1.000
   3   3s1/2  1/2  -1   3      -3.92799735        25398.580     1.000
                                                     -0.836     0.000

   3   3p3/2 -3/2  -2  14      -2.01221526        -3600.796    -1.000
   3   3p3/2 -1/2  -2   4      -2.01166648        -1227.898    -0.310
   3   3p1/2 -1/2   1   5      -2.07259976        -6297.117     0.309
   3   3p3/2  1/2  -2   4      -2.01112742         1174.617     0.356
   3   3p1/2  1/2   1   4      -2.07313999         6350.572    -0.356
   3   3p3/2  3/2  -2   3      -2.01059759         3600.615     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.540
                                      (S)             2.554
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000595

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26095199     -2312192.995    -0.990
   4   1s1/2  1/2  -1   2    -430.26101889      2312191.087     0.990
                                                     -1.908     0.000

   4   2s1/2 -1/2  -1   7     -48.07528731      -209204.178    -0.998
   4   2s1/2  1/2  -1   3     -48.08631640       209142.969     0.998
                                                    -61.208     0.000

   4   2p3/2 -3/2  -2   9     -40.13437482       -35205.499    -0.998
   4   2p3/2 -1/2  -2   4     -40.13723187       -11601.919    -0.345
   4   2p1/2 -1/2   1   5     -40.77400092       -62033.360     0.343
   4   2p3/2  1/2  -2   3     -40.14011418        11870.351     0.321
   4   2p1/2  1/2   1   3     -40.77118214        61775.424    -0.320
   4   2p3/2  3/2  -2   3     -40.14302243        35195.160     0.998
                                                      0.156     0.000

   4   3s1/2 -1/2  -1  11      -4.47501587       -29976.411    -1.000
   4   3s1/2  1/2  -1   3      -4.50118225        30001.339     1.000
                                                     24.928    -0.000

   4   3p3/2 -3/2  -2  13      -2.36806422        -4290.175    -1.000
   4   3p3/2 -1/2  -2   4      -2.37489391        -1198.735    -0.576
   4   3p1/2 -1/2   1   5      -2.46359948        -7812.790     0.576
   4   3p3/2  1/2  -2   4      -2.38299446         2029.273     0.001
   4   3p1/2  1/2   1   4      -2.45546267         6976.616    -0.001
   4   3p3/2  3/2  -2   3      -2.39354478         4295.833     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -38.009
                                      (S)           -38.187
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003010

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41337483      -345277.887    -0.997
   5   1s1/2  1/2  -1   2    -109.41331037       345277.980     0.997
                                                      0.093    -0.000

   5   2s1/2 -1/2  -1  12      -6.75671015       -23360.232    -1.000
   5   2s1/2  1/2  -1   3      -6.75663100        23360.237     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.96907159        -3549.597    -1.000
   5   2p3/2 -1/2  -2   4      -3.96903989        -1186.115    -0.331
   5   2p1/2 -1/2   1   5      -4.00138902        -6011.964     0.330
   5   2p3/2  1/2  -2   3      -3.96900825         1180.313     0.336
   5   2p1/2  1/2   1   3      -4.00142063         6017.751    -0.336
   5   2p3/2  3/2  -2   3      -3.96897668         3549.613     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.67307393     -1761364.864    -0.992
   6   1s1/2  1/2  -1   2    -355.67304946      1761364.936     0.992
                                                      0.072    -0.000

   6   2s1/2 -1/2  -1   8     -38.17431694      -154150.803    -0.999
   6   2s1/2  1/2  -1   3     -38.17395443       154152.654     0.999
                                                      1.852    -0.000

   6   2p3/2 -3/2  -2  10     -31.30833457       -25851.103    -0.998
   6   2p3/2 -1/2  -2   3     -31.30823618        -8622.127    -0.332
   6   2p1/2 -1/2   1   5     -31.73122619       -45071.492     0.331
   6   2p3/2  1/2  -2   3     -31.30813782         8612.056     0.333
   6   2p1/2  1/2   1   3     -31.73132282        45081.245    -0.333
   6   2p3/2  3/2  -2   3     -31.30803951        25851.416     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39533692       -21272.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39426932        21272.008     1.000
                                                     -0.160     0.000

   6   3p3/2 -3/2  -2  15      -1.66127187        -2977.429    -1.000
   6   3p3/2 -1/2  -2   4      -1.66091215        -1011.457    -0.313
   6   3p1/2 -1/2   1   5      -1.70888299        -5187.075     0.313
   6   3p3/2  1/2  -2   3      -1.66055774          974.660     0.353
   6   3p1/2  1/2   1   3      -1.70923770         5223.901    -0.352
   6   3p3/2  3/2  -2   3      -1.66020842         2977.392     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.751
                                      (S)             1.764
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000790

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.08508883     -2023746.238    -0.991
   7   1s1/2  1/2  -1   2    -392.08505846      2023746.388     0.991
                                                      0.150    -0.000

   7   2s1/2 -1/2  -1   7     -43.02849558      -180184.326    -0.998
   7   2s1/2  1/2  -1   3     -43.02775181       180188.264     0.998
                                                      3.938    -0.000

   7   2p3/2 -3/2  -2   9     -35.63405132       -30282.061    -0.998
   7   2p3/2 -1/2  -2   3     -35.63385281       -10103.822    -0.332
   7   2p1/2 -1/2   1   5     -36.15406886       -53015.042     0.331
   7   2p3/2  1/2  -2   3     -35.63365445        10084.473     0.334
   7   2p1/2  1/2   1   3     -36.15426335        53033.718    -0.333
   7   2p3/2  3/2  -2   3     -35.63345623        30282.726     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95809426       -25439.529    -1.000
   7   3s1/2  1/2  -1   3      -3.95614631        25438.466     1.000
                                                     -1.063     0.000

   7   3p3/2 -3/2  -2  14      -2.03883139        -3610.495    -1.000
   7   3p3/2 -1/2  -2   4      -2.03817889        -1236.452    -0.305
   7   3p1/2 -1/2   1   5      -2.09921277        -6308.207     0.305
   7   3p3/2  1/2  -2   4      -2.03754009         1173.326     0.360
   7   3p1/2  1/2   1   4      -2.09985311         6371.565    -0.360
   7   3p3/2  3/2  -2   3      -2.03691414         3610.256     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.010
                                      (S)             3.025
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000535

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27618663     -2312192.982    -0.990
   8   1s1/2  1/2  -1   2    -430.27628403      2312190.635     0.990
                                                     -2.346     0.000

   8   2s1/2 -1/2  -1   7     -48.09051307      -209207.102    -0.998
   8   2s1/2  1/2  -1   3     -48.10383443       209133.334     0.998
                                                    -73.768     0.000

   8   2p3/2 -3/2  -2   9     -40.14966428       -35205.859    -0.998
   8   2p3/2 -1/2  -2   4     -40.15311091       -11574.919    -0.347
   8   2p1/2 -1/2   1   5     -40.79048436       -62057.831     0.346
   8   2p3/2  1/2  -2   3     -40.15659434        11899.362     0.318
   8   2p1/2  1/2   1   3     -40.78707748        61746.038    -0.317
   8   2p3/2  3/2  -2   3     -40.16011577        35193.397     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.48807132       -29992.255    -1.000
   8   3s1/2  1/2  -1   3      -4.51962273        30022.132     1.000
                                                     29.876    -0.000

   8   3p3/2 -3/2  -2  14      -2.38021527        -4294.569    -1.000
   8   3p3/2 -1/2  -2   4      -2.38810928        -1184.997    -0.614
   8   3p1/2 -1/2   1   5      -2.48005449        -7837.068     0.614
   8   3p3/2  1/2  -2   4      -2.39768546         2197.942    -0.071
   8   3p1/2  1/2   1   4      -2.47043504         6817.375     0.071
   8   3p3/2  3/2  -2   3      -2.41095445         4301.333     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -46.033
                                      (S)           -46.238
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002822


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0339063097
                  INT       -0.0339063097     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010902198
                  INT       -0.0010902198     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000154545
                  INT        0.0000154545     RAT   1.0000000000
 IT   2  charge   DNS       -0.0125073023
                  INT       -0.0125073023     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006175322
                  INT       -0.0006175322     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004426230
                  INT       -0.0004426230     RAT   1.0000000000
 IT   3  charge   DNS        0.0091714623
                  INT        0.0091714623     RAT   1.0000000000
 IT   3  spin     DNS       -0.0050579484
                  INT       -0.0050579484     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000503825
                  INT       -0.0000503825     RAT   1.0000000000
 IT   4  charge   DNS        0.0151767657
                  INT        0.0151767657     RAT   1.0000000000
 IT   4  spin     DNS       -0.0076187710
                  INT       -0.0076187710     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002303386
                  INT        0.0002303386     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338864505
                  INT       -0.0338864505     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008952703
                  INT       -0.0008952703     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000268224
                  INT       -0.0000268224     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561219122
                  INT       -0.0561219122     RAT   1.0000000000
 IT   6  spin     DNS       -0.0046112290
                  INT       -0.0046112290     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000726002
                  INT       -0.0000726002     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557502623
                  INT       -0.0557502623     RAT   1.0000000000
 IT   7  spin     DNS       -0.0070634463
                  INT       -0.0070634463     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000885512
                  INT       -0.0000885512     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442535163
                  INT       -0.0442535163     RAT   1.0000000000
 IT   8  spin     DNS        0.0016632445
                  INT        0.0016632445     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010547652
                  INT       -0.0010547652     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0067040994
 <SCF>:     TOTDOSEF    27.5300005376  TOTDOSEFX   27.5300005376

 <CHRDNS>:  TOTNOS       9.0067040994  DQ           0.0067040994
 <CHRDNS>:  TOTDOS      27.5300005376  TOTDOSX     27.5300005376


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00670410 els.
 E_F CORRECTION     -0.00024352
 NEW FERMI ENERGY    0.70116815


  33 E= 0.7012 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0435    0.0013  -0.0017  -0.00000  0.00000    -4.66 s      0.12
  p    1.3842   1.5132   -0.0304  -0.0075   0.00107 -0.00001     0.03 ns     0.00
  d    1.3451   0.3133    0.0455   0.0013  -0.00347 -0.00004    -0.01 cor    0.12
  f    0.3624   0.0595    0.0054   0.0005  -0.00060  0.00003   -0.01
 sum   3.1910   2.9294    0.0219  -0.0074  -0.00300 -0.00002    -4.65 v+c   -4.53
 E_band         1.28028408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1277   0.5651   -0.0023  -0.0020   0.00000  0.00000    -9.82 s      0.99
  p    2.3257   0.6580   -0.2245  -0.0016   0.00093 -0.00009    -0.10 ns    -0.01
  d   17.1724   2.6057   -1.2825  -0.0184   0.08001 -0.00148    -0.25 cor    0.99
  f    0.3631   0.0668    0.0046   0.0005  -0.00032  0.00004   -0.01
 sum  19.9890   3.8955   -1.5047  -0.0215   0.08063 -0.00153   -10.18 v+c   -9.19
 E_band         2.23426790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6087   -0.0018  -0.0022   0.00000  0.00000   -10.91 s      2.55
  p    2.1388   0.7251   -0.1882  -0.0029   0.00125 -0.00007    -0.05 ns    -0.01
  d   15.7617   3.5945   -0.8816  -0.0480   0.07964 -0.00003     0.16 cor    2.54
  f    0.3515   0.0635    0.0046   0.0005  -0.00036  0.00003   -0.01
 sum  18.3755   4.9918   -1.0670  -0.0526   0.08053 -0.00007   -10.81 v+c   -8.27
 E_band         2.88465345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1227   0.6432   -0.0023   0.0020   0.00000 -0.00000    14.22 s    -38.19
  p    2.0688   0.7692   -0.1858   0.0034   0.00156 -0.00012    -0.17 ns     0.18
  d   13.8380   4.5920   -1.6117   0.2205   0.12663 -0.00210    -1.68 cor  -38.01
  f    0.3399   0.0606    0.0056   0.0006  -0.00032  0.00004   -0.01
 sum  16.3693   6.0650   -1.7941   0.2265   0.12787 -0.00219    12.36 v+c  -25.65
 E_band         3.50793793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2442   1.0355    0.0150  -0.0019  -0.00000  0.00000    -5.26 s      0.10
  p    1.3033   1.5360   -0.0189  -0.0069   0.00015 -0.00000     0.03 ns     0.00
  d    1.7614   0.3771   -0.1143   0.0015  -0.00550 -0.00020    -0.02 cor    0.10
  f    0.2970   0.0631   -0.0169   0.0006  -0.00151 -0.00000   -0.01
 sum   3.6058   3.0117   -0.1351  -0.0067  -0.00686 -0.00021    -5.26 v+c   -5.16
 E_band         1.26050288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1968   0.5515    0.0045  -0.0017  -0.00000  0.00000    -8.00 s      1.76
  p    1.6917   0.7362   -0.1269  -0.0021   0.00031 -0.00003    -0.01 ns    -0.01
  d   10.8115   2.6107   -0.2150  -0.0319   0.00411 -0.00062    -0.04 cor    1.75
  f    0.3250   0.0691   -0.0179   0.0006  -0.00158 -0.00001   -0.01
 sum  13.0249   3.9675   -0.3553  -0.0351   0.00284 -0.00065    -8.06 v+c   -6.31
 E_band         2.17193315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2012   0.5909    0.0054  -0.0019  -0.00000  0.00000    -9.17 s      3.02
  p    1.6203   0.7917   -0.1106  -0.0029   0.00029 -0.00002     0.01 ns    -0.02
  d   16.0629   3.5991    0.1365  -0.0573  -0.01178 -0.00023     0.11 cor    3.01
  f    0.3116   0.0660   -0.0174   0.0005  -0.00153 -0.00001   -0.01
 sum  18.1960   5.0476    0.0140  -0.0615  -0.01302 -0.00025    -9.06 v+c   -6.05
 E_band         2.80876809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2078   0.6189    0.0056   0.0032  -0.00000 -0.00000    19.51 s    -46.24
  p    1.6127   0.8227   -0.1134   0.0047   0.00043 -0.00008    -0.13 ns     0.20
  d   21.9918   4.5959    1.7979   0.3869   0.11125 -0.00713    -4.42 cor  -46.03
  f    0.2991   0.0631   -0.0160   0.0007  -0.00147 -0.00000   -0.03
 sum  24.1115   6.1005    1.6741   0.3955   0.11021 -0.00721    14.93 v+c  -31.10
 E_band         3.44455723 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.5300   9.0000             0.1019           -0.00270
 E_band         4.88802957 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.929358665838825     
 <SCF>:   QEL    21.895541466374983     
 <SCF>:   QEL    22.991751385828778     
 <SCF>:   QEL    24.065021946105922     
 <SCF>:   QEL    13.011673207819966     
 <SCF>:   QEL    21.967455494984122     
 <SCF>:   QEL    23.047643552134900     
 <SCF>:   QEL    24.100512600264935     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92936  -0.07064   0.00000    1  -0.02254   0.01579
       2   721  22  21.89554  -0.10446  -0.00000    1  -0.02254   0.01579
       3   721  23  22.99175  -0.00825   0.00000    1  -0.02254   0.01579
       4   721  24  24.06502   0.06502   0.00000    1  -0.02254   0.01579
       5   721  13  13.01167   0.01167  -0.00000    2   0.02254  -0.01579
       6   721  22  21.96746  -0.03254   0.00000    2   0.02254  -0.01579
       7   721  23  23.04764   0.04764  -0.00000    2   0.02254  -0.01579
       8   721  24  24.10051   0.10051   0.00000    2   0.02254  -0.01579

     total energy       -3090.30363311

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751091
 *******************************************************************************

     rms-error for type  1:  V =  2.8938D-01     B =  1.3887D-03
     rms-error for type  2:  V =  1.7137D-01     B =  2.1959D-03
     rms-error for type  3:  V =  2.1733D-01     B =  4.8084D-03
     rms-error for type  4:  V =  1.8525D-01     B =  2.9758D-02
     rms-error for type  5:  V =  2.0191D-01     B =  1.2142D-03
     rms-error for type  6:  V =  1.7924D-01     B =  4.0353D-03
     rms-error for type  7:  V =  4.8139D-02     B =  5.7655D-03
     rms-error for type  8:  V =  2.8194D-01     B =  1.7779D-02
     iter.  11     average:  V =  2.8938D-01     B =  2.9758D-02

     execution time for last iteration        14.211 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  11 ERR 0.289E+00 0.298E-01 EF  0.70117 -0.00024 D  27.530 M   0.1019  -0.0027
     ETOT      -3090.30363311    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.371835     2     2    core     -
          Al     1  13   2  s  1/2      -6.725988     2     4    core     -
          Al     1  13   2  p  1/2      -3.970237
          Al     1  13   2  p  3/2      -3.937905     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631089     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129825     2     4    core     -
          Ti     2  22   2  p  1/2     -31.687162
          Ti     2  22   2  p  3/2     -31.264067     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678180
          Ti     2  22   3  p  3/2      -1.630114     6    18    core     -

          V      3  23   1  s  1/2    -392.048969     2     2    core     -
          V      3  23   2  s  1/2     -42.990738     2     4    core     -
          V      3  23   2  p  1/2     -36.116894
          V      3  23   2  p  3/2     -35.596477     6    10    core     -
          V      3  23   3  s  1/2      -3.927300     2    12    core     -
          V      3  23   3  p  1/2      -2.071413
          V      3  23   3  p  3/2      -2.009973     6    18    core     -

          Cr     4  24   1  s  1/2    -430.252998     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075144     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766573
          Cr     4  24   2  p  3/2     -40.132732     6    10    core     -
          Cr     4  24   3  s  1/2      -4.486181     2    12    core     -
          Cr     4  24   3  p  1/2      -2.455859
          Cr     4  24   3  p  3/2      -2.379022     6    18    core     -

          Al     5  13   1  s  1/2    -109.413231     2     2    core     -
          Al     5  13   2  s  1/2      -6.757795     2     4    core     -
          Al     5  13   2  p  1/2      -4.002420
          Al     5  13   2  p  3/2      -3.970043     6    10    core     -

          Ti     6  22   1  s  1/2    -355.666145     2     2    core     -
          Ti     6  22   2  s  1/2     -38.168469     2     4    core     -
          Ti     6  22   2  p  1/2     -31.725433
          Ti     6  22   2  p  3/2     -31.302358     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391487     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705912
          Ti     6  22   3  p  3/2      -1.657619     6    18    core     -

          V      7  23   1  s  1/2    -392.077510     2     2    core     -
          V      7  23   2  s  1/2     -43.021983     2     4    core     -
          V      7  23   2  p  1/2     -36.147814
          V      7  23   2  p  3/2     -35.627418     6    10    core     -
          V      7  23   3  s  1/2      -3.953969     2    12    core     -
          V      7  23   3  p  1/2      -2.096552
          V      7  23   3  p  3/2      -2.034936     6    18    core     -

          Cr     8  24   1  s  1/2    -430.267150     2     2    core     -
          Cr     8  24   2  s  1/2     -48.090296     2     4    core     -
          Cr     8  24   2  p  1/2     -40.781536
          Cr     8  24   2  p  3/2     -40.147709     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501363     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470255
          Cr     8  24   3  p  3/2      -2.393324     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37186981      -345272.100    -0.997
   1   1s1/2  1/2  -1   2    -109.37180016       345272.225     0.997
                                                      0.125    -0.000

   1   2s1/2 -1/2  -1  12      -6.72603047       -23339.437    -1.000
   1   2s1/2  1/2  -1   3      -6.72594564        23339.430     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.93795608        -3544.641    -1.000
   1   2p3/2 -1/2  -2   4      -3.93792179        -1184.700    -0.330
   1   2p1/2 -1/2   1   5      -3.97021959        -6003.401     0.330
   1   2p3/2  1/2  -2   3      -3.93788759         1178.426     0.336
   1   2p1/2  1/2   1   3      -3.97025378         6009.663    -0.336
   1   2p3/2  3/2  -2   3      -3.93785345         3544.654     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.118
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63110333     -1761367.984    -0.992
   2   1s1/2  1/2  -1   2    -355.63107486      1761368.035     0.992
                                                      0.051    -0.000

   2   2s1/2 -1/2  -1   8     -38.12994218      -154150.527    -0.999
   2   2s1/2  1/2  -1   3     -38.12970810       154151.659     0.999
                                                      1.132    -0.000

   2   2p3/2 -3/2  -2  10     -31.26416399       -25851.495    -0.998
   2   2p3/2 -1/2  -2   3     -31.26409914        -8620.519    -0.332
   2   2p1/2 -1/2   1   5     -31.68712998       -45073.773     0.332
   2   2p3/2  1/2  -2   3     -31.26403432         8613.879     0.333
   2   2p1/2  1/2   1   3     -31.68719377        45080.219    -0.332
   2   2p3/2  3/2  -2   3     -31.26396951        25851.686     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36184090       -21217.090    -1.000
   2   3s1/2  1/2  -1   3      -3.36116351        21216.943     1.000
                                                     -0.147     0.000

   2   3p3/2 -3/2  -2  14      -1.63045130        -2964.790    -1.000
   2   3p3/2 -1/2  -2   4      -1.63022412        -1000.190    -0.321
   2   3p1/2 -1/2   1   5      -1.67806972        -5172.581     0.321
   2   3p3/2  1/2  -2   3      -1.62999908          976.806     0.346
   2   3p1/2  1/2   1   3      -1.67829497         5195.983    -0.345
   2   3p3/2  3/2  -2   3      -1.62977612         2964.765     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.027
                                      (S)             1.036
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000645

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04898656     -2023747.763    -0.991
   3   1s1/2  1/2  -1   2    -392.04895155      2023747.905     0.991
                                                      0.142    -0.000

   3   2s1/2 -1/2  -1   7     -42.99106529      -180184.109    -0.998
   3   2s1/2  1/2  -1   3     -42.99041138       180187.533     0.998
                                                      3.423    -0.000

   3   2p3/2 -3/2  -2   9     -35.59674006       -30282.292    -0.998
   3   2p3/2 -1/2  -2   3     -35.59656462       -10102.758    -0.332
   3   2p1/2 -1/2   1   5     -36.11680801       -53016.484     0.331
   3   2p3/2  1/2  -2   3     -35.59638929        10085.655     0.334
   3   2p1/2  1/2   1   3     -36.11697999        53033.002    -0.333
   3   2p3/2  3/2  -2   3     -35.59621408        30282.870     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.92816077       -25395.423    -1.000
   3   3s1/2  1/2  -1   3      -3.92644009        25394.534     1.000
                                                     -0.889     0.000

   3   3p3/2 -3/2  -2  14      -2.01082174        -3599.988    -1.000
   3   3p3/2 -1/2  -2   4      -2.01024572        -1229.028    -0.308
   3   3p1/2 -1/2   1   5      -2.07114022        -6294.292     0.308
   3   3p3/2  1/2  -2   4      -2.00968042         1173.148     0.357
   3   3p1/2  1/2   1   4      -2.07170678         6350.358    -0.357
   3   3p3/2  3/2  -2   3      -2.00912525         3599.794     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.661
                                      (S)             2.676
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000621

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25296648     -2312190.120    -0.990
   4   1s1/2  1/2  -1   2    -430.25302854      2312188.262     0.990
                                                     -1.858     0.000

   4   2s1/2 -1/2  -1   7     -48.06974678      -209197.106    -0.998
   4   2s1/2  1/2  -1   3     -48.08054130       209137.171     0.998
                                                    -59.934     0.000

   4   2p3/2 -3/2  -2   9     -40.12850100       -35204.059    -0.998
   4   2p3/2 -1/2  -2   4     -40.13129738       -11604.236    -0.344
   4   2p1/2 -1/2   1   5     -40.76797685       -62028.397     0.343
   4   2p3/2  1/2  -2   3     -40.13411796        11866.918     0.321
   4   2p1/2  1/2   1   3     -40.76521848        61775.993    -0.320
   4   2p3/2  3/2  -2   3     -40.13696338        35193.935     0.998
                                                      0.153     0.000

   4   3s1/2 -1/2  -1  11      -4.47338563       -29968.643    -1.000
   4   3s1/2  1/2  -1   3      -4.49897631        29993.174     1.000
                                                     24.532    -0.000

   4   3p3/2 -3/2  -2  13      -2.36656509        -4288.629    -1.000
   4   3p3/2 -1/2  -2   4      -2.37327411        -1200.396    -0.572
   4   3p1/2 -1/2   1   5      -2.46162632        -7807.768     0.572
   4   3p3/2  1/2  -2   4      -2.38121061         2011.535     0.009
   4   3p1/2  1/2   1   4      -2.45365413         6991.083    -0.009
   4   3p3/2  3/2  -2   3      -2.39148049         4294.197     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -37.087
                                      (S)           -37.261
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002949

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41326394      -345277.421    -0.997
   5   1s1/2  1/2  -1   2    -109.41319824       345277.517     0.997
                                                      0.096    -0.000

   5   2s1/2 -1/2  -1  12      -6.75783554       -23359.150    -1.000
   5   2s1/2  1/2  -1   3      -6.75775495        23359.155     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97009097        -3549.326    -1.000
   5   2p3/2 -1/2  -2   4      -3.97005867        -1186.079    -0.331
   5   2p1/2 -1/2   1   5      -4.00240440        -6011.449     0.330
   5   2p3/2  1/2  -2   3      -3.97002644         1180.168     0.336
   5   2p1/2  1/2   1   3      -4.00243661         6017.345    -0.336
   5   2p3/2  3/2  -2   3      -3.96999427         3549.342     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66615713     -1761363.675    -0.992
   6   1s1/2  1/2  -1   2    -355.66613269      1761363.747     0.992
                                                      0.073    -0.000

   6   2s1/2 -1/2  -1   8     -38.16865793      -154147.560    -0.999
   6   2s1/2  1/2  -1   3     -38.16828013       154149.495     0.999
                                                      1.935    -0.000

   6   2p3/2 -3/2  -2  10     -31.30251139       -25850.422    -0.998
   6   2p3/2 -1/2  -2   3     -31.30240896        -8622.108    -0.332
   6   2p1/2 -1/2   1   5     -31.72538292       -45070.132     0.331
   6   2p3/2  1/2  -2   3     -31.30230659         8611.626     0.333
   6   2p1/2  1/2   1   3     -31.72548348        45080.283    -0.333
   6   2p3/2  3/2  -2   3     -31.30220426        25850.750     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39204241       -21266.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39093083        21265.979     1.000
                                                     -0.173     0.000

   6   3p3/2 -3/2  -2  15      -1.65817288        -2976.108    -1.000
   6   3p3/2 -1/2  -2   4      -1.65779823        -1011.819    -0.313
   6   3p1/2 -1/2   1   5      -1.70573308        -5183.999     0.312
   6   3p3/2  1/2  -2   3      -1.65742934          973.516     0.353
   6   3p1/2  1/2   1   3      -1.70610228         5222.333    -0.353
   6   3p3/2  3/2  -2   3      -1.65706597         2976.067     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.822
                                      (S)             1.835
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000822

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07752559     -2023744.871    -0.991
   7   1s1/2  1/2  -1   2    -392.07749502      2023745.025     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.02237441      -180180.151    -0.998
   7   2s1/2  1/2  -1   3     -43.02159127       180184.304     0.998
                                                      4.153    -0.000

   7   2p3/2 -3/2  -2   9     -35.62773077       -30281.210    -0.998
   7   2p3/2 -1/2  -2   3     -35.62752192       -10104.050    -0.332
   7   2p1/2 -1/2   1   5     -36.14771216       -53013.119     0.331
   7   2p3/2  1/2  -2   3     -35.62731323        10083.693     0.334
   7   2p1/2  1/2   1   3     -36.14791677        53032.765    -0.333
   7   2p3/2  3/2  -2   3     -35.62710470        30281.912     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95499274       -25431.503    -1.000
   7   3s1/2  1/2  -1   3      -3.95294491        25430.368     1.000
                                                     -1.135     0.000

   7   3p3/2 -3/2  -2  14      -2.03594310        -3608.773    -1.000
   7   3p3/2 -1/2  -2   4      -2.03525666        -1237.634    -0.304
   7   3p1/2 -1/2   1   5      -2.09623050        -6303.453     0.303
   7   3p3/2  1/2  -2   4      -2.03458538         1171.291     0.362
   7   3p1/2  1/2   1   4      -2.09690343         6370.045    -0.362
   7   3p3/2  3/2  -2   3      -2.03392828         3608.518     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.157
                                      (S)             3.173
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000561

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26710290     -2312190.431    -0.990
   8   1s1/2  1/2  -1   2    -430.26719661      2312188.108     0.990
                                                     -2.323     0.000

   8   2s1/2 -1/2  -1   7     -48.08367557      -209200.287    -0.998
   8   2s1/2  1/2  -1   3     -48.09691847       209126.931     0.998
                                                    -73.356     0.000

   8   2p3/2 -3/2  -2   9     -40.14251513       -35204.491    -0.998
   8   2p3/2 -1/2  -2   4     -40.14594129       -11575.402    -0.347
   8   2p1/2 -1/2   1   5     -40.78326693       -62054.630     0.346
   8   2p3/2  1/2  -2   3     -40.14940380        11897.897     0.318
   8   2p1/2  1/2   1   3     -40.77988054        61744.716    -0.317
   8   2p3/2  3/2  -2   3     -40.15290387        35192.098     0.998
                                                      0.187     0.000

   8   3s1/2 -1/2  -1  11      -4.48569436       -29981.265    -1.000
   8   3s1/2  1/2  -1   3      -4.51703185        30011.128     1.000
                                                     29.863    -0.000

   8   3p3/2 -3/2  -2  14      -2.37806234        -4292.294    -1.000
   8   3p3/2 -1/2  -2   4      -2.38591386        -1184.794    -0.612
   8   3p1/2 -1/2   1   5      -2.47768814        -7832.550     0.612
   8   3p3/2  1/2  -2   4      -2.39543108         2190.285    -0.068
   8   3p1/2  1/2   1   4      -2.46812767         6820.313     0.068
   8   3p3/2  3/2  -2   3      -2.40858720         4299.056     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -45.614
                                      (S)           -45.817
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002808


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0334899403
                  INT       -0.0334899403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010546256
                  INT       -0.0010546256     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000137425
                  INT        0.0000137425     RAT   1.0000000000
 IT   2  charge   DNS       -0.0144123417
                  INT       -0.0144123417     RAT   1.0000000000
 IT   2  spin     DNS        0.0002318238
                  INT        0.0002318238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004719451
                  INT       -0.0004719451     RAT   1.0000000000
 IT   3  charge   DNS        0.0097994506
                  INT        0.0097994506     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042943207
                  INT       -0.0042943207     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000914256
                  INT       -0.0000914256     RAT   1.0000000000
 IT   4  charge   DNS        0.0174120326
                  INT        0.0174120326     RAT   1.0000000000
 IT   4  spin     DNS       -0.0067871110
                  INT       -0.0067871110     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002057196
                  INT        0.0002057196     RAT   1.0000000000
 IT   5  charge   DNS       -0.0336404477
                  INT       -0.0336404477     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007979098
                  INT       -0.0007979098     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000245658
                  INT       -0.0000245658     RAT   1.0000000000
 IT   6  charge   DNS       -0.0548391252
                  INT       -0.0548391252     RAT   1.0000000000
 IT   6  spin     DNS       -0.0042766457
                  INT       -0.0042766457     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000642370
                  INT       -0.0000642370     RAT   1.0000000000
 IT   7  charge   DNS       -0.0539629865
                  INT       -0.0539629865     RAT   1.0000000000
 IT   7  spin     DNS       -0.0067971805
                  INT       -0.0067971805     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000552193
                  INT       -0.0000552193     RAT   1.0000000000
 IT   8  charge   DNS       -0.0425191839
                  INT       -0.0425191839     RAT   1.0000000000
 IT   8  spin     DNS        0.0012952293
                  INT        0.0012952293     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009272337
                  INT       -0.0009272337     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9621260913
 <SCF>:     TOTDOSEF    27.8739783756  TOTDOSEFX   27.8739783756

 <CHRDNS>:  TOTNOS       8.9621260913  DQ          -0.0378739087
 <CHRDNS>:  TOTDOS      27.8739783756  TOTDOSX     27.8739783756


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.03787391 els.
 E_F CORRECTION      0.00135876
 NEW FERMI ENERGY    0.70252691


  33 E= 0.7025 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   1.0457    0.0007  -0.0017  -0.00000  0.00000    -4.57 s      0.12
  p    1.4135   1.5199   -0.0393  -0.0074   0.00104 -0.00001     0.03 ns     0.00
  d    1.3349   0.3149    0.0329   0.0012  -0.00335 -0.00004    -0.01 cor    0.12
  f    0.3606   0.0596    0.0027   0.0005  -0.00056  0.00003   -0.01
 sum   3.2100   2.9400   -0.0029  -0.0074  -0.00287 -0.00002    -4.56 v+c   -4.44
 E_band         1.28621012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1318   0.5653   -0.0030  -0.0020   0.00000  0.00000    -9.69 s      1.04
  p    2.4266   0.6596   -0.2331  -0.0016   0.00080 -0.00009    -0.10 ns    -0.01
  d   17.7702   2.6159   -1.1740  -0.0183   0.06427 -0.00146    -0.24 cor    1.03
  f    0.3618   0.0669    0.0020   0.0005  -0.00028  0.00003   -0.01
 sum  20.6904   3.9077   -1.4081  -0.0214   0.06479 -0.00152   -10.04 v+c   -9.01
 E_band         2.24589701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1273   0.6089   -0.0024  -0.0022   0.00000  0.00000   -10.83 s      2.68
  p    2.2304   0.7267   -0.1986  -0.0029   0.00118 -0.00007    -0.05 ns    -0.01
  d   16.5161   3.6018   -0.8942  -0.0481   0.07595 -0.00003     0.16 cor    2.66
  f    0.3501   0.0635    0.0021   0.0004  -0.00033  0.00003   -0.01
 sum  19.2237   5.0010   -1.0931  -0.0528   0.07680 -0.00007   -10.73 v+c   -8.06
 E_band         2.89593991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1264   0.6435   -0.0029   0.0019   0.00000 -0.00000    13.79 s    -37.26
  p    2.1553   0.7710   -0.1972   0.0032   0.00150 -0.00012    -0.17 ns     0.17
  d   14.3875   4.5957   -1.7522   0.2149   0.12904 -0.00204    -1.64 cor  -37.09
  f    0.3384   0.0607    0.0031   0.0006  -0.00029  0.00004   -0.01
 sum  17.0075   6.0709   -1.9492   0.2206   0.13026 -0.00213    11.98 v+c  -25.11
 E_band         3.51865285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2407   1.0372    0.0124  -0.0019  -0.00000  0.00000    -5.14 s      0.10
  p    1.3266   1.5415   -0.0267  -0.0068   0.00024 -0.00000     0.03 ns     0.00
  d    1.8047   0.3797   -0.1126   0.0015  -0.00561 -0.00020    -0.02 cor    0.10
  f    0.3052   0.0635   -0.0183   0.0005  -0.00150 -0.00000   -0.01
 sum   3.6772   3.0217   -0.1451  -0.0066  -0.00687 -0.00021    -5.14 v+c   -5.04
 E_band         1.26614627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1974   0.5514    0.0028  -0.0016  -0.00000  0.00000    -7.90 s      1.84
  p    1.7551   0.7376   -0.1348  -0.0022   0.00049 -0.00002    -0.01 ns    -0.01
  d   10.8324   2.5988   -0.2831  -0.0314   0.00648 -0.00059    -0.04 cor    1.82
  f    0.3333   0.0694   -0.0194   0.0005  -0.00157 -0.00001   -0.01
 sum  13.1183   3.9571   -0.4345  -0.0347   0.00540 -0.00062    -7.95 v+c   -6.13
 E_band         2.16969445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2014   0.5912    0.0035  -0.0019  -0.00000  0.00000    -9.10 s      3.17
  p    1.6774   0.7938   -0.1184  -0.0029   0.00046 -0.00002     0.01 ns    -0.02
  d   15.9289   3.5820    0.0048  -0.0571  -0.00817 -0.00018     0.13 cor    3.16
  f    0.3198   0.0663   -0.0188   0.0005  -0.00152 -0.00001   -0.01
 sum  18.1275   5.0334   -0.1289  -0.0614  -0.00924 -0.00020    -8.97 v+c   -5.82
 E_band         2.80493766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2078   0.6198    0.0037   0.0032  -0.00000 -0.00000    19.40 s    -45.82
  p    1.6669   0.8257   -0.1217   0.0046   0.00061 -0.00007    -0.13 ns     0.20
  d   21.6237   4.5895    1.5073   0.3822   0.10102 -0.00701    -4.35 cor  -45.61
  f    0.3072   0.0634   -0.0174   0.0007  -0.00146 -0.00000   -0.02
 sum  23.8056   6.0984    1.3719   0.3907   0.10016 -0.00708    14.91 v+c  -30.71
 E_band         3.44832805 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.8740   9.0000             0.0995           -0.00263
 E_band         4.89547418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.939989171647657     
 <SCF>:   QEL    21.907719753975101     
 <SCF>:   QEL    23.000957542064722     
 <SCF>:   QEL    24.070920222301304     
 <SCF>:   QEL    13.021747673154660     
 <SCF>:   QEL    21.957143901846361     
 <SCF>:   QEL    23.033355867266614     
 <SCF>:   QEL    24.098435851497843     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93999  -0.06001   0.00000    1  -0.01342   0.00940
       2   721  22  21.90772  -0.09228  -0.00000    1  -0.01342   0.00940
       3   721  23  23.00096   0.00096   0.00000    1  -0.01342   0.00940
       4   721  24  24.07092   0.07092   0.00000    1  -0.01342   0.00940
       5   721  13  13.02175   0.02175  -0.00000    2   0.01342  -0.00940
       6   721  22  21.95714  -0.04286  -0.00000    2   0.01342  -0.00940
       7   721  23  23.03336   0.03336   0.00000    2   0.01342  -0.00940
       8   721  24  24.09844   0.09844  -0.00000    2   0.01342  -0.00940

     total energy       -3090.30391349

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751481
 *******************************************************************************

     rms-error for type  1:  V =  2.4789D-01     B =  1.2885D-03
     rms-error for type  2:  V =  2.0843D-01     B =  2.0799D-03
     rms-error for type  3:  V =  2.2201D-01     B =  4.5841D-03
     rms-error for type  4:  V =  1.5281D-01     B =  2.8923D-02
     rms-error for type  5:  V =  3.8354D-02     B =  1.1341D-03
     rms-error for type  6:  V =  1.3693D-01     B =  3.7656D-03
     rms-error for type  7:  V =  4.4975D-02     B =  5.4742D-03
     rms-error for type  8:  V =  2.0973D-01     B =  1.7407D-02
     iter.  12     average:  V =  2.4789D-01     B =  2.8923D-02

     execution time for last iteration        14.198 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  12 ERR 0.248E+00 0.289E-01 EF  0.70253  0.00136 D  27.874 M   0.0995  -0.0026
     ETOT      -3090.30391349    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.375502     2     2    core     -
          Al     1  13   2  s  1/2      -6.730033     2     4    core     -
          Al     1  13   2  p  1/2      -3.974211
          Al     1  13   2  p  3/2      -3.941878     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633491     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132972     2     4    core     -
          Ti     2  22   2  p  1/2     -31.690234
          Ti     2  22   2  p  3/2     -31.267143     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363581     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680078
          Ti     2  22   3  p  3/2      -1.631992     6    18    core     -

          V      3  23   1  s  1/2    -392.050560     2     2    core     -
          V      3  23   2  s  1/2     -42.993324     2     4    core     -
          V      3  23   2  p  1/2     -36.119372
          V      3  23   2  p  3/2     -35.598962     6    10    core     -
          V      3  23   3  s  1/2      -3.929009     2    12    core     -
          V      3  23   3  p  1/2      -2.072963
          V      3  23   3  p  3/2      -2.011503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.250494     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075223     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766325
          Cr     4  24   2  p  3/2     -40.132509     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487606     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457171
          Cr     4  24   3  p  3/2      -2.380325     6    18    core     -

          Al     5  13   1  s  1/2    -109.416786     2     2    core     -
          Al     5  13   2  s  1/2      -6.761987     2     4    core     -
          Al     5  13   2  p  1/2      -4.006524
          Al     5  13   2  p  3/2      -3.974146     6    10    core     -

          Ti     6  22   1  s  1/2    -355.667111     2     2    core     -
          Ti     6  22   2  s  1/2     -38.170322     2     4    core     -
          Ti     6  22   2  p  1/2     -31.727185
          Ti     6  22   2  p  3/2     -31.304115     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393019     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707336
          Ti     6  22   3  p  3/2      -1.659033     6    18    core     -

          V      7  23   1  s  1/2    -392.078213     2     2    core     -
          V      7  23   2  s  1/2     -43.023722     2     4    core     -
          V      7  23   2  p  1/2     -36.149430
          V      7  23   2  p  3/2     -35.629042     6    10    core     -
          V      7  23   3  s  1/2      -3.955529     2    12    core     -
          V      7  23   3  p  1/2      -2.098016
          V      7  23   3  p  3/2      -2.036389     6    18    core     -

          Cr     8  24   1  s  1/2    -430.263842     2     2    core     -
          Cr     8  24   2  s  1/2     -48.089537     2     4    core     -
          Cr     8  24   2  p  1/2     -40.780444
          Cr     8  24   2  p  3/2     -40.146642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502549     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471382
          Cr     8  24   3  p  3/2      -2.394451     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37553814      -345272.211    -0.997
   1   1s1/2  1/2  -1   2    -109.37546593       345272.340     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.73007698       -23340.061    -1.000
   1   2s1/2  1/2  -1   3      -6.72998902        23340.054     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.94193093        -3544.762    -1.000
   1   2p3/2 -1/2  -2   4      -3.94189537        -1184.859    -0.330
   1   2p1/2 -1/2   1   5      -3.97419293        -6003.484     0.330
   1   2p3/2  1/2  -2   3      -3.94185989         1178.351     0.336
   1   2p1/2  1/2   1   3      -3.97422839         6009.978    -0.336
   1   2p3/2  3/2  -2   3      -3.94182449         3544.776     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.123
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63350562     -1761366.995    -0.992
   2   1s1/2  1/2  -1   2    -355.63347665      1761367.045     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.13309448      -154150.017    -0.999
   2   2s1/2  1/2  -1   3     -38.13284996       154151.203     0.999
                                                      1.186    -0.000

   2   2p3/2 -3/2  -2  10     -31.26724475       -25851.287    -0.998
   2   2p3/2 -1/2  -2   3     -31.26717711        -8620.594    -0.332
   2   2p1/2 -1/2   1   5     -31.69020118       -45073.274     0.332
   2   2p3/2  1/2  -2   3     -31.26710950         8613.669     0.333
   2   2p1/2  1/2   1   3     -31.69026771        45079.996    -0.332
   2   2p3/2  3/2  -2   3     -31.26704190        25851.488     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36393460       -21222.114    -1.000
   2   3s1/2  1/2  -1   3      -3.36322675        21221.961     1.000
                                                     -0.153     0.000

   2   3p3/2 -3/2  -2  14      -1.63234506        -2965.934    -1.000
   2   3p3/2 -1/2  -2   4      -1.63210759        -1001.117    -0.320
   2   3p1/2 -1/2   1   5      -1.67996268        -5173.990     0.320
   2   3p3/2  1/2  -2   3      -1.63187246          976.685     0.346
   2   3p1/2  1/2   1   3      -1.68019803         5198.442    -0.346
   2   3p3/2  3/2  -2   3      -1.63163959         2965.908     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.075
                                      (S)             1.084
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000670

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05057822     -2023746.414    -0.991
   3   1s1/2  1/2  -1   2    -392.05054230      2023746.561     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.99366965      -180183.004    -0.998
   3   2s1/2  1/2  -1   3     -42.99297801       180186.630     0.998
                                                      3.627    -0.000

   3   2p3/2 -3/2  -2   9     -35.59923999       -30281.945    -0.998
   3   2p3/2 -1/2  -2   3     -35.59905456       -10103.136    -0.332
   3   2p1/2 -1/2   1   5     -36.11928142       -53015.429     0.331
   3   2p3/2  1/2  -2   3     -35.59886926        10085.060     0.334
   3   2p1/2  1/2   1   3     -36.11946317        53032.886    -0.333
   3   2p3/2  3/2  -2   3     -35.59868408        30282.557     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991878       -25400.520    -1.000
   3   3s1/2  1/2  -1   3      -3.92810018        25399.572     1.000
                                                     -0.948     0.000

   3   3p3/2 -3/2  -2  14      -2.01239947        -3601.150    -1.000
   3   3p3/2 -1/2  -2   4      -2.01179016        -1231.129    -0.307
   3   3p1/2 -1/2   1   5      -2.07267505        -6294.547     0.307
   3   3p3/2  1/2  -2   4      -2.01119283         1172.079     0.359
   3   3p1/2  1/2   1   4      -2.07327373         6353.797    -0.359
   3   3p3/2  3/2  -2   3      -2.01060680         3600.943     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.811
                                      (S)             2.826
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000651

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25046683     -2312186.394    -0.990
   4   1s1/2  1/2  -1   2    -430.25052092      2312184.604     0.990
                                                     -1.789     0.000

   4   2s1/2 -1/2  -1   7     -48.06997372      -209191.035    -0.998
   4   2s1/2  1/2  -1   3     -48.08047240       209132.685     0.998
                                                    -58.349     0.000

   4   2p3/2 -3/2  -2   9     -40.12839515       -35202.702    -0.998
   4   2p3/2 -1/2  -2   4     -40.13111470       -11607.327    -0.344
   4   2p1/2 -1/2   1   5     -40.76768942       -62022.895     0.343
   4   2p3/2  1/2  -2   3     -40.13385713        11862.729     0.321
   4   2p1/2  1/2   1   3     -40.76500756        61777.499    -0.320
   4   2p3/2  3/2  -2   3     -40.13662304        35192.846     0.998
                                                      0.149     0.000

   4   3s1/2 -1/2  -1  11      -4.47516893       -29970.507    -1.000
   4   3s1/2  1/2  -1   3      -4.50004387        29994.527     1.000
                                                     24.021    -0.000

   4   3p3/2 -3/2  -2  13      -2.36821865        -4289.198    -1.000
   4   3p3/2 -1/2  -2   4      -2.37477704        -1203.357    -0.567
   4   3p1/2 -1/2   1   5      -2.46273752        -7805.753     0.567
   4   3p3/2  1/2  -2   4      -2.38250899         1990.445     0.019
   4   3p1/2  1/2   1   4      -2.45497065         7013.235    -0.018
   4   3p3/2  3/2  -2   3      -2.39243262         4294.648     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -35.949
                                      (S)           -36.118
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002855

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41681998      -345277.404    -0.997
   5   1s1/2  1/2  -1   2    -109.41675177       345277.504     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.76202866       -23359.369    -1.000
   5   2s1/2  1/2  -1   3      -6.76194505        23359.374     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97419639        -3549.354    -1.000
   5   2p3/2 -1/2  -2   4      -3.97416287        -1186.202    -0.330
   5   2p1/2 -1/2   1   5      -4.00650748        -6011.378     0.330
   5   2p3/2  1/2  -2   3      -3.97412941         1180.067     0.336
   5   2p1/2  1/2   1   3      -4.00654090         6017.497    -0.336
   5   2p3/2  3/2  -2   3      -3.97409603         3549.370     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66712381     -1761362.658    -0.992
   6   1s1/2  1/2  -1   2    -355.66709873      1761362.733     0.992
                                                      0.075    -0.000

   6   2s1/2 -1/2  -1   8     -38.17052056      -154146.390    -0.999
   6   2s1/2  1/2  -1   3     -38.17012297       154148.430     0.999
                                                      2.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.30427681       -25850.094    -0.998
   6   2p3/2 -1/2  -2   3     -31.30416910        -8622.273    -0.332
   6   2p1/2 -1/2   1   5     -31.72713181       -45069.312     0.331
   6   2p3/2  1/2  -2   3     -31.30406145         8611.250     0.333
   6   2p1/2  1/2   1   3     -31.72723756        45079.986    -0.333
   6   2p3/2  3/2  -2   3     -31.30395384        25850.440     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39360386       -21268.827    -1.000
   6   3s1/2  1/2  -1   3      -3.39243457        21268.643     1.000
                                                     -0.185     0.000

   6   3p3/2 -3/2  -2  15      -1.65961530        -2976.742    -1.000
   6   3p3/2 -1/2  -2   4      -1.65922094        -1013.089    -0.312
   6   3p1/2 -1/2   1   5      -1.70714845        -5184.015     0.311
   6   3p3/2  1/2  -2   3      -1.65883297          972.802     0.354
   6   3p1/2  1/2   1   3      -1.70753676         5224.335    -0.354
   6   3p3/2  3/2  -2   3      -1.65845109         2976.699     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.917
                                      (S)             1.930
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000861

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07822883     -2023743.619    -0.991
   7   1s1/2  1/2  -1   2    -392.07819731      2023743.782     0.991
                                                      0.163    -0.000

   7   2s1/2 -1/2  -1   7     -43.02413693      -180178.534    -0.998
   7   2s1/2  1/2  -1   3     -43.02330634       180182.943     0.998
                                                      4.409    -0.000

   7   2p3/2 -3/2  -2   9     -35.62937351       -30280.782    -0.998
   7   2p3/2 -1/2  -2   3     -35.62915209       -10104.528    -0.332
   7   2p1/2 -1/2   1   5     -36.14932195       -53011.814     0.331
   7   2p3/2  1/2  -2   3     -35.62893086        10082.949     0.334
   7   2p1/2  1/2   1   3     -36.14953884        53032.639    -0.333
   7   2p3/2  3/2  -2   3     -35.62870982        30281.527     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95661443       -25434.154    -1.000
   7   3s1/2  1/2  -1   3      -3.95444421        25432.941     1.000
                                                     -1.213     0.000

   7   3p3/2 -3/2  -2  14      -2.03745638        -3609.408    -1.000
   7   3p3/2 -1/2  -2   4      -2.03672811        -1240.014    -0.302
   7   3p1/2 -1/2   1   5      -2.09767632        -6302.338     0.302
   7   3p3/2  1/2  -2   4      -2.03601686         1169.715     0.363
   7   3p1/2  1/2   1   4      -2.09838931         6372.903    -0.363
   7   3p3/2  3/2  -2   3      -2.03532152         3609.135     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.342
                                      (S)             3.358
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000592

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26379845     -2312186.916    -0.990
   8   1s1/2  1/2  -1   2    -430.26388576      2312184.632     0.990
                                                     -2.285     0.000

   8   2s1/2 -1/2  -1   7     -48.08297864      -209194.366    -0.998
   8   2s1/2  1/2  -1   3     -48.09609705       209121.650     0.998
                                                    -72.716     0.000

   8   2p3/2 -3/2  -2   9     -40.14149863       -35203.175    -0.998
   8   2p3/2 -1/2  -2   4     -40.14489218       -11576.458    -0.347
   8   2p1/2 -1/2   1   5     -40.78215807       -62051.006     0.346
   8   2p3/2  1/2  -2   3     -40.14832140        11895.851     0.318
   8   2p1/2  1/2   1   3     -40.77880431        61744.084    -0.317
   8   2p3/2  3/2  -2   3     -40.15178744        35190.891     0.998
                                                      0.186     0.000

   8   3s1/2 -1/2  -1  11      -4.48703868       -29980.537    -1.000
   8   3s1/2  1/2  -1   3      -4.51806067        30010.291     1.000
                                                     29.754    -0.000

   8   3p3/2 -3/2  -2  14      -2.37934595        -4292.297    -1.000
   8   3p3/2 -1/2  -2   4      -2.38713681        -1185.485    -0.610
   8   3p1/2 -1/2   1   5      -2.47871934        -7831.782     0.610
   8   3p3/2  1/2  -2   4      -2.39656880         2180.047    -0.064
   8   3p1/2  1/2   1   4      -2.46924429         6830.498     0.064
   8   3p3/2  3/2  -2   3      -2.40955846         4299.032     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -45.047
                                      (S)           -45.247
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002769


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0342283777
                  INT       -0.0342283777     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010452481
                  INT       -0.0010452481     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000154294
                  INT        0.0000154294     RAT   1.0000000000
 IT   2  charge   DNS       -0.0114611629
                  INT       -0.0114611629     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010900918
                  INT       -0.0010900918     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004027873
                  INT       -0.0004027873     RAT   1.0000000000
 IT   3  charge   DNS        0.0092353311
                  INT        0.0092353311     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052524664
                  INT       -0.0052524664     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000302756
                  INT       -0.0000302756     RAT   1.0000000000
 IT   4  charge   DNS        0.0148195640
                  INT        0.0148195640     RAT   1.0000000000
 IT   4  spin     DNS       -0.0076388684
                  INT       -0.0076388684     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002296428
                  INT        0.0002296428     RAT   1.0000000000
 IT   5  charge   DNS       -0.0340862838
                  INT       -0.0340862838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008947695
                  INT       -0.0008947695     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000269832
                  INT       -0.0000269832     RAT   1.0000000000
 IT   6  charge   DNS       -0.0566189850
                  INT       -0.0566189850     RAT   1.0000000000
 IT   6  spin     DNS       -0.0044934309
                  INT       -0.0044934309     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000716333
                  INT       -0.0000716333     RAT   1.0000000000
 IT   7  charge   DNS       -0.0565999720
                  INT       -0.0565999720     RAT   1.0000000000
 IT   7  spin     DNS       -0.0067737025
                  INT       -0.0067737025     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000939248
                  INT       -0.0000939248     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451410078
                  INT       -0.0451410078     RAT   1.0000000000
 IT   8  spin     DNS        0.0019813933
                  INT        0.0019813933     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010650689
                  INT       -0.0010650689     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0212198940
 <SCF>:     TOTDOSEF    27.2864549113  TOTDOSEFX   27.2864549113

 <CHRDNS>:  TOTNOS       9.0212198940  DQ           0.0212198940
 <CHRDNS>:  TOTDOS      27.2864549113  TOTDOSX     27.2864549113


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02121989 els.
 E_F CORRECTION     -0.00077767
 NEW FERMI ENERGY    0.70174923


  33 E= 0.7017 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0985   1.0468    0.0018  -0.0017  -0.00000  0.00000    -4.47 s      0.12
  p    1.3570   1.5213   -0.0213  -0.0072   0.00103 -0.00001     0.03 ns     0.00
  d    1.3530   0.3148    0.0493   0.0012  -0.00339 -0.00004    -0.01 cor    0.12
  f    0.3619   0.0595    0.0064   0.0005  -0.00061  0.00003   -0.01
 sum   3.1705   2.9424    0.0362  -0.0072  -0.00298 -0.00002    -4.46 v+c   -4.34
 E_band         1.28450230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1262   0.5649   -0.0017  -0.0019   0.00000  0.00000    -9.52 s      1.08
  p    2.2684   0.6580   -0.2055  -0.0017   0.00095 -0.00009    -0.09 ns    -0.01
  d   17.0298   2.6213   -1.2688  -0.0192   0.08319 -0.00139    -0.23 cor    1.08
  f    0.3613   0.0667    0.0057   0.0004  -0.00034  0.00003   -0.01
 sum  19.7858   3.9110   -1.4702  -0.0224   0.08380 -0.00144    -9.85 v+c   -8.77
 E_band         2.24562282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1222   0.6082   -0.0011  -0.0022   0.00000  0.00000   -10.72 s      2.83
  p    2.0886   0.7243   -0.1706  -0.0030   0.00122 -0.00007    -0.05 ns    -0.02
  d   15.5817   3.6021   -0.8166  -0.0491   0.07638  0.00003     0.18 cor    2.81
  f    0.3498   0.0634    0.0056   0.0004  -0.00038  0.00003   -0.01
 sum  18.1422   4.9980   -0.9827  -0.0538   0.07723 -0.00001   -10.60 v+c   -7.79
 E_band         2.89144455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1215   0.6426   -0.0016   0.0018   0.00000 -0.00000    13.23 s    -36.12
  p    2.0212   0.7682   -0.1677   0.0030   0.00150 -0.00012    -0.16 ns     0.17
  d   13.6835   4.5952   -1.4748   0.2085   0.11936 -0.00198    -1.59 cor  -35.95
  f    0.3381   0.0606    0.0065   0.0006  -0.00033  0.00004   -0.01
 sum  16.1643   6.0666   -1.6375   0.2139   0.12052 -0.00206    11.48 v+c  -24.47
 E_band         3.51290215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2449   1.0387    0.0157  -0.0018  -0.00000  0.00000    -4.98 s      0.10
  p    1.2823   1.5438   -0.0114  -0.0066   0.00011 -0.00000     0.03 ns     0.00
  d    1.7546   0.3800   -0.1091   0.0013  -0.00508 -0.00020    -0.02 cor    0.11
  f    0.2946   0.0634   -0.0154   0.0005  -0.00144 -0.00001   -0.01
 sum   3.5765   3.0259   -0.1202  -0.0066  -0.00641 -0.00020    -4.97 v+c   -4.87
 E_band         1.26466942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5510    0.0053  -0.0016  -0.00000  0.00000    -7.77 s      1.93
  p    1.6541   0.7363   -0.1135  -0.0022   0.00022 -0.00002    -0.01 ns    -0.01
  d   10.7122   2.5999   -0.1684  -0.0313   0.00302 -0.00057    -0.04 cor    1.92
  f    0.3219   0.0692   -0.0162   0.0005  -0.00150 -0.00001   -0.01
 sum  12.8840   3.9564   -0.2928  -0.0346   0.00174 -0.00060    -7.82 v+c   -5.90
 E_band         2.16659869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5907    0.0062  -0.0018  -0.00000  0.00000    -9.01 s      3.36
  p    1.5846   0.7923   -0.0978  -0.0030   0.00020 -0.00002     0.01 ns    -0.02
  d   15.9721   3.5870    0.1832  -0.0573  -0.01221 -0.00016     0.13 cor    3.34
  f    0.3087   0.0662   -0.0158   0.0005  -0.00145 -0.00001   -0.01
 sum  18.0658   5.0362    0.0758  -0.0616  -0.01347 -0.00019    -8.87 v+c   -5.53
 E_band         2.80333153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6191    0.0065   0.0032  -0.00000 -0.00000    19.23 s    -45.25
  p    1.5770   0.8238   -0.1003   0.0045   0.00033 -0.00007    -0.13 ns     0.20
  d   21.9539   4.5916    1.8548   0.3804   0.11221 -0.00699    -4.34 cor  -45.05
  f    0.2964   0.0633   -0.0145   0.0007  -0.00140 -0.00000   -0.02
 sum  24.0343   6.0978    1.7465   0.3887   0.11115 -0.00707    14.74 v+c  -30.30
 E_band         3.44426976 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2865   9.0000             0.0969           -0.00258
 E_band         4.88933646 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.942380289893062     
 <SCF>:   QEL    21.910950347302823     
 <SCF>:   QEL    22.998020141521977     
 <SCF>:   QEL    24.066583485974771     
 <SCF>:   QEL    13.025907084128452     
 <SCF>:   QEL    21.956431534808278     
 <SCF>:   QEL    23.036219402598498     
 <SCF>:   QEL    24.097781879787398     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94238  -0.05762  -0.00000    1  -0.01390   0.00974
       2   721  22  21.91095  -0.08905   0.00000    1  -0.01390   0.00974
       3   721  23  22.99802  -0.00198  -0.00000    1  -0.01390   0.00974
       4   721  24  24.06658   0.06658   0.00000    1  -0.01390   0.00974
       5   721  13  13.02591   0.02591   0.00000    2   0.01390  -0.00974
       6   721  22  21.95643  -0.04357   0.00000    2   0.01390  -0.00974
       7   721  23  23.03622   0.03622  -0.00000    2   0.01390  -0.00974
       8   721  24  24.09778   0.09778  -0.00000    2   0.01390  -0.00974

     total energy       -3090.30400969

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751212
 *******************************************************************************

     rms-error for type  1:  V =  2.0148D-01     B =  1.0836D-03
     rms-error for type  2:  V =  2.4898D-01     B =  2.2342D-03
     rms-error for type  3:  V =  1.8694D-01     B =  4.4332D-03
     rms-error for type  4:  V =  9.9218D-02     B =  2.7735D-02
     rms-error for type  5:  V =  9.4773D-02     B =  1.0457D-03
     rms-error for type  6:  V =  1.2662D-01     B =  3.4627D-03
     rms-error for type  7:  V =  1.5474D-02     B =  5.0760D-03
     rms-error for type  8:  V =  2.2300D-01     B =  1.6392D-02
     iter.  13     average:  V =  2.4898D-01     B =  2.7735D-02

     execution time for last iteration        14.198 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  13 ERR 0.249E+00 0.277E-01 EF  0.70175 -0.00078 D  27.286 M   0.0969  -0.0026
     ETOT      -3090.30400969    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.631

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.375404     2     2    core     -
          Al     1  13   2  s  1/2      -6.730325     2     4    core     -
          Al     1  13   2  p  1/2      -3.974466
          Al     1  13   2  p  3/2      -3.942134     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630758     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130776     2     4    core     -
          Ti     2  22   2  p  1/2     -31.687964
          Ti     2  22   2  p  3/2     -31.264878     6    10    core     -
          Ti     2  22   3  s  1/2      -3.362324     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678883
          Ti     2  22   3  p  3/2      -1.630805     6    18    core     -

          V      3  23   1  s  1/2    -392.047831     2     2    core     -
          V      3  23   2  s  1/2     -42.991211     2     4    core     -
          V      3  23   2  p  1/2     -36.117169
          V      3  23   2  p  3/2     -35.596766     6    10    core     -
          V      3  23   3  s  1/2      -3.928082     2    12    core     -
          V      3  23   3  p  1/2      -2.072097
          V      3  23   3  p  3/2      -2.010648     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247303     2     2    core     -
          Cr     4  24   2  s  1/2     -48.072819     2     4    core     -
          Cr     4  24   2  p  1/2     -40.763802
          Cr     4  24   2  p  3/2     -40.129995     6    10    core     -
          Cr     4  24   3  s  1/2      -4.486837     2    12    core     -
          Cr     4  24   3  p  1/2      -2.456465
          Cr     4  24   3  p  3/2      -2.379634     6    18    core     -

          Al     5  13   1  s  1/2    -109.414632     2     2    core     -
          Al     5  13   2  s  1/2      -6.760479     2     4    core     -
          Al     5  13   2  p  1/2      -4.004966
          Al     5  13   2  p  3/2      -3.972589     6    10    core     -

          Ti     6  22   1  s  1/2    -355.664980     2     2    core     -
          Ti     6  22   2  s  1/2     -38.168612     2     4    core     -
          Ti     6  22   2  p  1/2     -31.725416
          Ti     6  22   2  p  3/2     -31.302351     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392093     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706464
          Ti     6  22   3  p  3/2      -1.658167     6    18    core     -

          V      7  23   1  s  1/2    -392.075873     2     2    core     -
          V      7  23   2  s  1/2     -43.021849     2     4    core     -
          V      7  23   2  p  1/2     -36.147488
          V      7  23   2  p  3/2     -35.627104     6    10    core     -
          V      7  23   3  s  1/2      -3.954659     2    12    core     -
          V      7  23   3  p  1/2      -2.097205
          V      7  23   3  p  3/2      -2.035587     6    18    core     -

          Cr     8  24   1  s  1/2    -430.261186     2     2    core     -
          Cr     8  24   2  s  1/2     -48.087514     2     4    core     -
          Cr     8  24   2  p  1/2     -40.778325
          Cr     8  24   2  p  3/2     -40.144530     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501904     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470792
          Cr     8  24   3  p  3/2      -2.393875     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37543984      -345272.081    -0.997
   1   1s1/2  1/2  -1   2    -109.37536747       345272.211     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.73036950       -23339.760    -1.000
   1   2s1/2  1/2  -1   3      -6.73028138        23339.754     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.94218740        -3544.686    -1.000
   1   2p3/2 -1/2  -2   4      -3.94215177        -1184.841    -0.330
   1   2p1/2 -1/2   1   5      -3.97444845        -6003.347     0.330
   1   2p3/2  1/2  -2   3      -3.94211621         1178.319     0.336
   1   2p1/2  1/2   1   3      -3.97448399         6009.855    -0.336
   1   2p3/2  3/2  -2   3      -3.94208074         3544.700     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.124
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63077276     -1761366.460    -0.992
   2   1s1/2  1/2  -1   2    -355.63074410      1761366.509     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.13089954      -154148.655    -0.999
   2   2s1/2  1/2  -1   3     -38.13065229       154149.858     0.999
                                                      1.203    -0.000

   2   2p3/2 -3/2  -2  10     -31.26498053       -25851.000    -0.998
   2   2p3/2 -1/2  -2   3     -31.26491222        -8620.533    -0.332
   2   2p1/2 -1/2   1   5     -31.68793049       -45072.749     0.331
   2   2p3/2  1/2  -2   3     -31.26484393         8613.540     0.333
   2   2p1/2  1/2   1   3     -31.68799767        45079.537    -0.332
   2   2p3/2  3/2  -2   3     -31.26477566        25851.204     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36268200       -21219.887    -1.000
   2   3s1/2  1/2  -1   3      -3.36196615        21219.733     1.000
                                                     -0.154     0.000

   2   3p3/2 -3/2  -2  14      -1.63116210        -2965.454    -1.000
   2   3p3/2 -1/2  -2   4      -1.63092195        -1001.100    -0.320
   2   3p1/2 -1/2   1   5      -1.67876633        -5173.019     0.320
   2   3p3/2  1/2  -2   3      -1.63068419          976.394     0.346
   2   3p1/2  1/2   1   3      -1.67900431         5197.745    -0.346
   2   3p3/2  3/2  -2   3      -1.63044874         2965.426     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.098
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000676

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04784912     -2023745.794    -0.991
   3   1s1/2  1/2  -1   2    -392.04781340      2023745.942     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.99156307      -180181.248    -0.998
   3   2s1/2  1/2  -1   3     -42.99085840       180184.947     0.998
                                                      3.699    -0.000

   3   2p3/2 -3/2  -2   9     -35.59704868       -30281.585    -0.998
   3   2p3/2 -1/2  -2   3     -35.59685986       -10103.184    -0.332
   3   2p1/2 -1/2   1   5     -36.11707673       -53014.659     0.331
   3   2p3/2  1/2  -2   3     -35.59667117        10084.777     0.334
   3   2p1/2  1/2   1   3     -36.11726180        53032.433    -0.333
   3   2p3/2  3/2  -2   3     -35.59648262        30282.209     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.92900769       -25397.598    -1.000
   3   3s1/2  1/2  -1   3      -3.92715587        25396.626     1.000
                                                     -0.972     0.000

   3   3p3/2 -3/2  -2  14      -2.01156100        -3600.538    -1.000
   3   3p3/2 -1/2  -2   4      -2.01094045        -1231.505    -0.306
   3   3p1/2 -1/2   1   5      -2.07180458        -6292.899     0.306
   3   3p3/2  1/2  -2   4      -2.01033233         1171.385     0.359
   3   3p1/2  1/2   1   4      -2.07241408         6353.223    -0.359
   3   3p3/2  3/2  -2   3      -2.00973591         3600.325     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.860
                                      (S)             2.876
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000661

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24727659     -2312185.494    -0.990
   4   1s1/2  1/2  -1   2    -430.24732905      2312183.727     0.990
                                                     -1.767     0.000

   4   2s1/2 -1/2  -1   7     -48.06762824      -209188.299    -0.998
   4   2s1/2  1/2  -1   3     -48.07801059       209130.588     0.998
                                                    -57.711     0.000

   4   2p3/2 -3/2  -2   9     -40.12592759       -35202.165    -0.998
   4   2p3/2 -1/2  -2   4     -40.12861713       -11608.533    -0.344
   4   2p1/2 -1/2   1   5     -40.76515116       -62020.746     0.343
   4   2p3/2  1/2  -2   3     -40.13132905        11861.093     0.321
   4   2p1/2  1/2   1   3     -40.76249914        61778.082    -0.320
   4   2p3/2  3/2  -2   3     -40.13406393        35192.416     0.998
                                                      0.147     0.000

   4   3s1/2 -1/2  -1  11      -4.47454128       -29966.604    -1.000
   4   3s1/2  1/2  -1   3      -4.49913300        29990.409     1.000
                                                     23.805    -0.000

   4   3p3/2 -3/2  -2  13      -2.36766671        -4288.404    -1.000
   4   3p3/2 -1/2  -2   4      -2.37416465        -1204.265    -0.565
   4   3p1/2 -1/2   1   5      -2.46195334        -7803.121     0.565
   4   3p3/2  1/2  -2   4      -2.38181511         1981.871     0.022
   4   3p1/2  1/2   1   4      -2.45426829         7020.133    -0.022
   4   3p3/2  3/2  -2   3      -2.39160314         4293.805     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -35.506
                                      (S)           -35.673
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41466572      -345277.135    -0.997
   5   1s1/2  1/2  -1   2    -109.41459738       345277.236     0.997
                                                      0.101    -0.000

   5   2s1/2 -1/2  -1  12      -6.76052098       -23358.628    -1.000
   5   2s1/2  1/2  -1   3      -6.76043725        23358.633     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97263976        -3549.174    -1.000
   5   2p3/2 -1/2  -2   4      -3.97260618        -1186.147    -0.330
   5   2p1/2 -1/2   1   5      -4.00494890        -6011.068     0.330
   5   2p3/2  1/2  -2   3      -3.97257267         1180.001     0.336
   5   2p1/2  1/2   1   3      -4.00498239         6017.197    -0.336
   5   2p3/2  3/2  -2   3      -3.97253922         3549.190     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.106
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66499224     -1761362.269    -0.992
   6   1s1/2  1/2  -1   2    -355.66496736      1761362.344     0.992
                                                      0.075    -0.000

   6   2s1/2 -1/2  -1   8     -38.16881335      -154145.296    -0.999
   6   2s1/2  1/2  -1   3     -38.16841111       154147.362     0.999
                                                      2.066    -0.000

   6   2p3/2 -3/2  -2  10     -31.30251383       -25849.864    -0.998
   6   2p3/2 -1/2  -2   3     -31.30240492        -8622.259    -0.332
   6   2p1/2 -1/2   1   5     -31.72536235       -45068.860     0.331
   6   2p3/2  1/2  -2   3     -31.30229606         8611.113     0.333
   6   2p1/2  1/2   1   3     -31.72546928        45079.652    -0.333
   6   2p3/2  3/2  -2   3     -31.30218726        25850.214     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39268480       -21266.896    -1.000
   6   3s1/2  1/2  -1   3      -3.39150196        21266.707     1.000
                                                     -0.188     0.000

   6   3p3/2 -3/2  -2  15      -1.65875619        -2976.326    -1.000
   6   3p3/2 -1/2  -2   4      -1.65835723        -1013.198    -0.311
   6   3p1/2 -1/2   1   5      -1.70627353        -5183.049     0.311
   6   3p3/2  1/2  -2   4      -1.65796480          972.448     0.355
   6   3p1/2  1/2   1   4      -1.70666630         5223.834    -0.354
   6   3p3/2  3/2  -2   3      -1.65757860         2976.281     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.939
                                      (S)             1.953
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000871

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07588898     -2023743.190    -0.991
   7   1s1/2  1/2  -1   2    -392.07585759      2023743.354     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.02227245      -180177.136    -0.998
   7   2s1/2  1/2  -1   3     -43.02142623       180181.632     0.998
                                                      4.496    -0.000

   7   2p3/2 -3/2  -2   9     -35.62744239       -30280.498    -0.998
   7   2p3/2 -1/2  -2   3     -35.62721689       -10104.635    -0.332
   7   2p1/2 -1/2   1   5     -36.14737754       -53011.145     0.331
   7   2p3/2  1/2  -2   3     -35.62699159        10082.658     0.334
   7   2p1/2  1/2   1   3     -36.14759843        53032.352    -0.333
   7   2p3/2  3/2  -2   3     -35.62676647        30281.258     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95576405       -25431.515    -1.000
   7   3s1/2  1/2  -1   3      -3.95355398        25430.272     1.000
                                                     -1.243     0.000

   7   3p3/2 -3/2  -2  14      -2.03667388        -3608.849    -1.000
   7   3p3/2 -1/2  -2   4      -2.03593202        -1240.533    -0.301
   7   3p1/2 -1/2   1   5      -2.09685865        -6300.655     0.301
   7   3p3/2  1/2  -2   4      -2.03520785         1168.952     0.364
   7   3p1/2  1/2   1   4      -2.09758462         6372.510    -0.364
   7   3p3/2  3/2  -2   3      -2.03450014         3608.569     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.400
                                      (S)             3.417
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000602

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26114311     -2312186.215    -0.990
   8   1s1/2  1/2  -1   2    -430.26122911      2312183.941     0.990
                                                     -2.273     0.000

   8   2s1/2 -1/2  -1   7     -48.08097904      -209192.269    -0.998
   8   2s1/2  1/2  -1   3     -48.09405102       209119.801     0.998
                                                    -72.468     0.000

   8   2p3/2 -3/2  -2   9     -40.13940510       -35202.761    -0.998
   8   2p3/2 -1/2  -2   4     -40.14278664       -11576.871    -0.347
   8   2p1/2 -1/2   1   5     -40.78003215       -62049.803     0.346
   8   2p3/2  1/2  -2   3     -40.14620359        11895.121     0.318
   8   2p1/2  1/2   1   3     -40.77669041        61743.981    -0.317
   8   2p3/2  3/2  -2   3     -40.14965710        35190.518     0.998
                                                      0.185     0.000

   8   3s1/2 -1/2  -1  11      -4.48645286       -29977.088    -1.000
   8   3s1/2  1/2  -1   3      -4.51735564        30006.798     1.000
                                                     29.710    -0.000

   8   3p3/2 -3/2  -2  14      -2.37882860        -4291.590    -1.000
   8   3p3/2 -1/2  -2   4      -2.38659611        -1185.546    -0.610
   8   3p1/2 -1/2   1   5      -2.47809410        -7830.239     0.609
   8   3p3/2  1/2  -2   4      -2.39599555         2175.989    -0.062
   8   3p1/2  1/2   1   4      -2.46865166         6833.084     0.062
   8   3p3/2  3/2  -2   3      -2.40892288         4298.316     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -44.832
                                      (S)           -45.031
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002760


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0338459774
                  INT       -0.0338459774     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010243843
                  INT       -0.0010243843     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000141391
                  INT        0.0000141391     RAT   1.0000000000
 IT   2  charge   DNS       -0.0132699206
                  INT       -0.0132699206     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003857627
                  INT       -0.0003857627     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004351143
                  INT       -0.0004351143     RAT   1.0000000000
 IT   3  charge   DNS        0.0095268302
                  INT        0.0095268302     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047214794
                  INT       -0.0047214794     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000600256
                  INT       -0.0000600256     RAT   1.0000000000
 IT   4  charge   DNS        0.0162795191
                  INT        0.0162795191     RAT   1.0000000000
 IT   4  spin     DNS       -0.0070804534
                  INT       -0.0070804534     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002123760
                  INT        0.0002123760     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338488858
                  INT       -0.0338488858     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008262118
                  INT       -0.0008262118     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000250354
                  INT       -0.0000250354     RAT   1.0000000000
 IT   6  charge   DNS       -0.0556626778
                  INT       -0.0556626778     RAT   1.0000000000
 IT   6  spin     DNS       -0.0042840537
                  INT       -0.0042840537     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000650848
                  INT       -0.0000650848     RAT   1.0000000000
 IT   7  charge   DNS       -0.0551246639
                  INT       -0.0551246639     RAT   1.0000000000
 IT   7  spin     DNS       -0.0066388631
                  INT       -0.0066388631     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000696092
                  INT       -0.0000696092     RAT   1.0000000000
 IT   8  charge   DNS       -0.0435721683
                  INT       -0.0435721683     RAT   1.0000000000
 IT   8  spin     DNS        0.0017535551
                  INT        0.0017535551     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009756273
                  INT       -0.0009756273     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9884587462
 <SCF>:     TOTDOSEF    27.6212178824  TOTDOSEFX   27.6212178824

 <CHRDNS>:  TOTNOS       8.9884587462  DQ          -0.0115412538
 <CHRDNS>:  TOTDOS      27.6212178824  TOTDOSX     27.6212178824


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01154125 els.
 E_F CORRECTION      0.00041784
 NEW FERMI ENERGY    0.70216707


  33 E= 0.7022 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1000   1.0471    0.0013  -0.0016  -0.00000  0.00000    -4.43 s      0.12
  p    1.3878   1.5226   -0.0290  -0.0072   0.00102 -0.00001     0.03 ns     0.00
  d    1.3447   0.3152    0.0403   0.0012  -0.00333 -0.00004    -0.01 cor    0.12
  f    0.3614   0.0596    0.0045   0.0005  -0.00058  0.00003   -0.01
 sum   3.1940   2.9445    0.0170  -0.0071  -0.00289 -0.00002    -4.42 v+c   -4.29
 E_band         1.28613440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1296   0.5648   -0.0022  -0.0019   0.00000  0.00000    -9.44 s      1.10
  p    2.3565   0.6581   -0.2148  -0.0017   0.00086 -0.00009    -0.09 ns    -0.01
  d   17.4728   2.6129   -1.2054  -0.0189   0.07214 -0.00139    -0.23 cor    1.09
  f    0.3615   0.0668    0.0038   0.0004  -0.00031  0.00003   -0.01
 sum  20.3203   3.9026   -1.4187  -0.0220   0.07269 -0.00144    -9.77 v+c   -8.68
 E_band         2.24196587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1253   0.6083   -0.0017  -0.0021   0.00000  0.00000   -10.66 s      2.88
  p    2.1677   0.7249   -0.1806  -0.0030   0.00118 -0.00007    -0.05 ns    -0.02
  d   16.1211   3.5987   -0.8378  -0.0491   0.07461  0.00002     0.18 cor    2.86
  f    0.3499   0.0635    0.0037   0.0004  -0.00035  0.00003   -0.01
 sum  18.7639   4.9954   -1.0163  -0.0538   0.07545 -0.00001   -10.54 v+c   -7.68
 E_band         2.89157607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6429   -0.0022   0.0018   0.00000 -0.00000    13.04 s    -35.67
  p    2.0960   0.7691   -0.1783   0.0029   0.00148 -0.00012    -0.16 ns     0.17
  d   14.0653   4.5951   -1.5755   0.2058   0.12154 -0.00196    -1.57 cor  -35.51
  f    0.3382   0.0606    0.0047   0.0006  -0.00031  0.00004   -0.01
 sum  16.6240   6.0677   -1.7513   0.2111   0.12270 -0.00204    11.31 v+c  -24.20
 E_band         3.51546613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2430   1.0379    0.0137  -0.0018  -0.00000  0.00000    -4.91 s      0.11
  p    1.3086   1.5423   -0.0184  -0.0065   0.00017 -0.00000     0.03 ns     0.00
  d    1.7823   0.3798   -0.1082   0.0013  -0.00520 -0.00019    -0.02 cor    0.11
  f    0.3005   0.0634   -0.0165   0.0005  -0.00143 -0.00000   -0.01
 sum   3.6343   3.0234   -0.1293  -0.0065  -0.00646 -0.00020    -4.91 v+c   -4.80
 E_band         1.26517027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1970   0.5511    0.0040  -0.0016  -0.00000  0.00000    -7.71 s      1.95
  p    1.7105   0.7367   -0.1211  -0.0022   0.00035 -0.00002    -0.01 ns    -0.01
  d   10.7809   2.5975   -0.2201  -0.0310   0.00466 -0.00056    -0.03 cor    1.94
  f    0.3282   0.0693   -0.0174   0.0005  -0.00150 -0.00001   -0.01
 sum  13.0166   3.9546   -0.3546  -0.0343   0.00351 -0.00059    -7.75 v+c   -5.82
 E_band         2.16681620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2012   0.5909    0.0048  -0.0018  -0.00000  0.00000    -8.96 s      3.42
  p    1.6365   0.7930   -0.1053  -0.0030   0.00032 -0.00002     0.01 ns    -0.02
  d   15.9573   3.5848    0.0909  -0.0571  -0.01008 -0.00014     0.14 cor    3.40
  f    0.3149   0.0662   -0.0169   0.0005  -0.00146 -0.00001   -0.01
 sum  18.1099   5.0349   -0.0266  -0.0614  -0.01121 -0.00016    -8.82 v+c   -5.42
 E_band         2.80410543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7022 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.6195    0.0050   0.0032  -0.00000 -0.00000    19.18 s    -45.03
  p    1.6273   0.8248   -0.1083   0.0045   0.00046 -0.00007    -0.13 ns     0.20
  d   21.7707   4.5942    1.6458   0.3789   0.10579 -0.00689    -4.29 cor  -44.83
  f    0.3024   0.0634   -0.0156   0.0007  -0.00140 -0.00000   -0.02
 sum  23.9082   6.1017    1.5269   0.3871   0.10486 -0.00697    14.75 v+c  -30.08
 E_band         3.44832428 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.6212   9.0000             0.0961           -0.00254
 E_band         4.89191945 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.944523195817577     
 <SCF>:   QEL    21.902587984510724     
 <SCF>:   QEL    22.995414266543666     
 <SCF>:   QEL    24.067665094120816     
 <SCF>:   QEL    13.023414393474461     
 <SCF>:   QEL    21.954613813723942     
 <SCF>:   QEL    23.034903338944929     
 <SCF>:   QEL    24.101745202208164     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94452  -0.05548  -0.00000    1  -0.01353   0.00948
       2   721  22  21.90259  -0.09741   0.00000    1  -0.01353   0.00948
       3   721  23  22.99541  -0.00459  -0.00000    1  -0.01353   0.00948
       4   721  24  24.06767   0.06767   0.00000    1  -0.01353   0.00948
       5   721  13  13.02341   0.02341  -0.00000    2   0.01353  -0.00948
       6   721  22  21.95461  -0.04539   0.00000    2   0.01353  -0.00948
       7   721  23  23.03490   0.03490   0.00000    2   0.01353  -0.00948
       8   721  24  24.10175   0.10175  -0.00000    2   0.01353  -0.00948

     total energy       -3090.30406091

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751347
 *******************************************************************************

     rms-error for type  1:  V =  1.8109D-01     B =  1.0264D-03
     rms-error for type  2:  V =  1.4379D-01     B =  2.0999D-03
     rms-error for type  3:  V =  1.5160D-01     B =  4.3122D-03
     rms-error for type  4:  V =  1.0878D-01     B =  2.7333D-02
     rms-error for type  5:  V =  5.8263D-02     B =  1.0032D-03
     rms-error for type  6:  V =  1.0527D-01     B =  3.3185D-03
     rms-error for type  7:  V =  2.5878D-02     B =  4.9128D-03
     rms-error for type  8:  V =  1.6914D-01     B =  1.6167D-02
     iter.  14     average:  V =  1.8109D-01     B =  2.7333D-02

     execution time for last iteration        14.195 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  14 ERR 0.181E+00 0.273E-01 EF  0.70217  0.00042 D  27.621 M   0.0961  -0.0025
     ETOT      -3090.30406091    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.381106     2     2    core     -
          Al     1  13   2  s  1/2      -6.737754     2     4    core     -
          Al     1  13   2  p  1/2      -3.981672
          Al     1  13   2  p  3/2      -3.949340     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628845     2     2    core     -
          Ti     2  22   2  s  1/2     -38.131492     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688367
          Ti     2  22   2  p  3/2     -31.265300     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363442     2    12    core     -
          Ti     2  22   3  p  1/2      -1.679826
          Ti     2  22   3  p  3/2      -1.631734     6    18    core     -

          V      3  23   1  s  1/2    -392.044086     2     2    core     -
          V      3  23   2  s  1/2     -42.990726     2     4    core     -
          V      3  23   2  p  1/2     -36.116274
          V      3  23   2  p  3/2     -35.595899     6    10    core     -
          V      3  23   3  s  1/2      -3.929018     2    12    core     -
          V      3  23   3  p  1/2      -2.072908
          V      3  23   3  p  3/2      -2.011451     6    18    core     -

          Cr     4  24   1  s  1/2    -430.235128     2     2    core     -
          Cr     4  24   2  s  1/2     -48.067059     2     4    core     -
          Cr     4  24   2  p  1/2     -40.757182
          Cr     4  24   2  p  3/2     -40.123441     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487485     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457074
          Cr     4  24   3  p  3/2      -2.380265     6    18    core     -

          Al     5  13   1  s  1/2    -109.415331     2     2    core     -
          Al     5  13   2  s  1/2      -6.763895     2     4    core     -
          Al     5  13   2  p  1/2      -4.008101
          Al     5  13   2  p  3/2      -3.975729     6    10    core     -

          Ti     6  22   1  s  1/2    -355.661738     2     2    core     -
          Ti     6  22   2  s  1/2     -38.167942     2     4    core     -
          Ti     6  22   2  p  1/2     -31.724425
          Ti     6  22   2  p  3/2     -31.301380     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392719     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707020
          Ti     6  22   3  p  3/2      -1.658722     6    18    core     -

          V      7  23   1  s  1/2    -392.071622     2     2    core     -
          V      7  23   2  s  1/2     -43.020532     2     4    core     -
          V      7  23   2  p  1/2     -36.145787
          V      7  23   2  p  3/2     -35.625430     6    10    core     -
          V      7  23   3  s  1/2      -3.955408     2    12    core     -
          V      7  23   3  p  1/2      -2.097921
          V      7  23   3  p  3/2      -2.036307     6    18    core     -

          Cr     8  24   1  s  1/2    -430.249233     2     2    core     -
          Cr     8  24   2  s  1/2     -48.081500     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771502
          Cr     8  24   2  p  3/2     -40.137770     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471449
          Cr     8  24   3  p  3/2      -2.394563     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38114429      -345271.915    -0.997
   1   1s1/2  1/2  -1   2    -109.38106727       345272.055     0.997
                                                      0.140    -0.000

   1   2s1/2 -1/2  -1  12      -6.73780039       -23339.963    -1.000
   1   2s1/2  1/2  -1   3      -6.73770667        23339.957     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.94939709        -3544.676    -1.000
   1   2p3/2 -1/2  -2   4      -3.94935914        -1185.051    -0.330
   1   2p1/2 -1/2   1   5      -3.98165300        -6003.106     0.330
   1   2p3/2  1/2  -2   3      -3.94932128         1178.106     0.336
   1   2p1/2  1/2   1   3      -3.98169084         6010.035    -0.336
   1   2p3/2  3/2  -2   3      -3.94928350         3544.692     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62885941     -1761363.412    -0.992
   2   1s1/2  1/2  -1   2    -355.62883061      1761363.458     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.13162871      -154144.415    -0.999
   2   2s1/2  1/2  -1   3     -38.13135454       154145.765     0.999
                                                      1.350    -0.000

   2   2p3/2 -3/2  -2  10     -31.26541329       -25849.930    -0.998
   2   2p3/2 -1/2  -2   3     -31.26533791        -8620.543    -0.332
   2   2p1/2 -1/2   1   5     -31.68832955       -45070.558     0.331
   2   2p3/2  1/2  -2   3     -31.26526256         8612.826     0.333
   2   2p1/2  1/2   1   3     -31.68840365        45078.044    -0.332
   2   2p3/2  3/2  -2   3     -31.26518724        25850.159     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36383950       -21223.414    -1.000
   2   3s1/2  1/2  -1   3      -3.36304477        21223.245     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.63212985        -2966.333    -1.000
   2   3p3/2 -1/2  -2   4      -1.63186305        -1002.809    -0.318
   2   3p1/2 -1/2   1   5      -1.67969691        -5173.083     0.318
   2   3p3/2  1/2  -2   3      -1.63159920          975.391     0.348
   2   3p1/2  1/2   1   3      -1.67996101         5200.524    -0.348
   2   3p3/2  3/2  -2   3      -1.63133819         2966.301     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.218
                                      (S)             1.228
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000740

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04410456     -2023741.919    -0.991
   3   1s1/2  1/2  -1   2    -392.04406778      2023742.079     0.991
                                                      0.160    -0.000

   3   2s1/2 -1/2  -1   7     -42.99112949      -180174.947    -0.998
   3   2s1/2  1/2  -1   3     -42.99032250       180179.205     0.998
                                                      4.258    -0.000

   3   2p3/2 -3/2  -2   9     -35.59622203       -30280.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59600628       -10104.015    -0.332
   3   2p1/2 -1/2   1   5     -36.11616845       -53010.855     0.331
   3   2p3/2  1/2  -2   3     -35.59579070        10082.986     0.334
   3   2p1/2  1/2   1   3     -36.11637985        53031.156    -0.333
   3   2p3/2  3/2  -2   3     -35.59557529        30280.802     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93007582       -25399.240    -1.000
   3   3s1/2  1/2  -1   3      -3.92796001        25398.099     1.000
                                                     -1.141     0.000

   3   3p3/2 -3/2  -2  14      -2.01249331        -3601.051    -1.000
   3   3p3/2 -1/2  -2   4      -2.01178278        -1236.330    -0.303
   3   3p1/2 -1/2   1   5      -2.07257621        -6289.032     0.302
   3   3p3/2  1/2  -2   4      -2.01108852         1167.678     0.363
   3   3p1/2  1/2   1   4      -2.07327210         6357.927    -0.363
   3   3p3/2  3/2  -2   3      -2.01040946         3600.799     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.259
                                      (S)             3.277
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000743

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23511109     -2312176.828    -0.990
   4   1s1/2  1/2  -1   2    -430.23514533      2312175.243     0.990
                                                     -1.585     0.000

   4   2s1/2 -1/2  -1   7     -48.06229125      -209170.885    -0.998
   4   2s1/2  1/2  -1   3     -48.07182804       209117.749     0.998
                                                    -53.136     0.000

   4   2p3/2 -3/2  -2   9     -40.11970750       -35198.463    -0.998
   4   2p3/2 -1/2  -2   4     -40.12217783       -11617.427    -0.343
   4   2p1/2 -1/2   1   5     -40.75841804       -62005.365     0.342
   4   2p3/2  1/2  -2   3     -40.12466703        11849.239     0.322
   4   2p1/2  1/2   1   3     -40.75598401        61782.664    -0.321
   4   2p3/2  3/2  -2   3     -40.12717554        35189.488     0.998
                                                      0.136     0.000

   4   3s1/2 -1/2  -1  11      -4.47621342       -29960.152    -1.000
   4   3s1/2  1/2  -1   3      -4.49875766        29982.440     1.000
                                                     22.288    -0.000

   4   3p3/2 -3/2  -2  13      -2.36930046        -4287.423    -1.000
   4   3p3/2 -1/2  -2   4      -2.37535412        -1213.075    -0.549
   4   3p1/2 -1/2   1   5      -2.46200235        -7791.649     0.549
   4   3p3/2  1/2  -2   4      -2.38240946         1922.434     0.050
   4   3p1/2  1/2   1   4      -2.45491467         7077.251    -0.050
   4   3p3/2  3/2  -2   3      -2.39123097         4292.478     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -32.281
                                      (S)           -32.432
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002576

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41536782      -345276.459    -0.997
   5   1s1/2  1/2  -1   2    -109.41529510       345276.569     0.997
                                                      0.110    -0.000

   5   2s1/2 -1/2  -1  12      -6.76393973       -23357.175    -1.000
   5   2s1/2  1/2  -1   3      -6.76385079        23357.180     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97578258        -3548.775    -1.000
   5   2p3/2 -1/2  -2   4      -3.97574685        -1186.213    -0.330
   5   2p1/2 -1/2   1   5      -4.00808308        -6010.186     0.330
   5   2p3/2  1/2  -2   3      -3.97571119         1179.673     0.336
   5   2p1/2  1/2   1   3      -4.00811871         6016.709    -0.336
   5   2p3/2  3/2  -2   3      -3.97567561         3548.792     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.115
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66175056     -1761359.558    -0.992
   6   1s1/2  1/2  -1   2    -355.66172512      1761359.636     0.992
                                                      0.079    -0.000

   6   2s1/2 -1/2  -1   8     -38.16816639      -154140.621    -0.999
   6   2s1/2  1/2  -1   3     -38.16771841       154142.935     0.999
                                                      2.314    -0.000

   6   2p3/2 -3/2  -2  10     -31.30156184       -25848.736    -0.998
   6   2p3/2 -1/2  -2   3     -31.30144081        -8622.511    -0.332
   6   2p1/2 -1/2   1   5     -31.72436588       -45066.338     0.331
   6   2p3/2  1/2  -2   3     -31.30131984         8610.126     0.334
   6   2p1/2  1/2   1   3     -31.72448468        45078.326    -0.333
   6   2p3/2  3/2  -2   3     -31.30119895        25849.128     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337696       -21267.084    -1.000
   6   3s1/2  1/2  -1   3      -3.39206062        21266.865     1.000
                                                     -0.219     0.000

   6   3p3/2 -3/2  -2  15      -1.65937706        -2976.473    -1.000
   6   3p3/2 -1/2  -2   4      -1.65893242        -1015.710    -0.309
   6   3p1/2 -1/2   1   5      -1.70680982        -5180.807     0.309
   6   3p3/2  1/2  -2   4      -1.65849590          970.375     0.357
   6   3p1/2  1/2   1   4      -1.70724674         5226.183    -0.357
   6   3p3/2  3/2  -2   3      -1.65806706         2976.421     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.158
                                      (S)             2.173
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000964

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07163862     -2023739.984    -0.991
   7   1s1/2  1/2  -1   2    -392.07160603      2023740.166     0.991
                                                      0.182    -0.000

   7   2s1/2 -1/2  -1   7     -43.02101669      -180170.963    -0.998
   7   2s1/2  1/2  -1   3     -43.02004765       180176.130     0.998
                                                      5.167    -0.000

   7   2p3/2 -3/2  -2   9     -35.62581680       -30279.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.62555894       -10105.760    -0.331
   7   2p1/2 -1/2   1   5     -36.14566130       -53007.231     0.330
   7   2p3/2  1/2  -2   3     -35.62530133        10080.632     0.334
   7   2p1/2  1/2   1   3     -36.14591382        53031.474    -0.333
   7   2p3/2  3/2  -2   3     -35.62504397        30279.942     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95667074       -25429.945    -1.000
   7   3s1/2  1/2  -1   3      -3.95414506        25428.488     1.000
                                                     -1.457     0.000

   7   3p3/2 -3/2  -2  14      -2.03754868        -3608.650    -1.000
   7   3p3/2 -1/2  -2   4      -2.03669852        -1246.114    -0.297
   7   3p1/2 -1/2   1   5      -2.09752837        -6294.559     0.296
   7   3p3/2  1/2  -2   4      -2.03587153         1164.342     0.368
   7   3p1/2  1/2   1   4      -2.09835747         6376.652    -0.368
   7   3p3/2  3/2  -2   3      -2.03506592         3608.321     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.872
                                      (S)             3.892
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000681

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24919695     -2312178.435    -0.990
   8   1s1/2  1/2  -1   2    -430.24926845      2312176.259     0.990
                                                     -2.176     0.000

   8   2s1/2 -1/2  -1   7     -48.07513841      -209176.936    -0.998
   8   2s1/2  1/2  -1   3     -48.08786338       209106.282     0.998
                                                    -70.654     0.000

   8   2p3/2 -3/2  -2   9     -40.13278303       -35199.477    -0.998
   8   2p3/2 -1/2  -2   4     -40.13607408       -11579.930    -0.346
   8   2p1/2 -1/2   1   5     -40.77316183       -62040.408     0.345
   8   2p3/2  1/2  -2   3     -40.13939866        11889.573     0.319
   8   2p1/2  1/2   1   3     -40.76991059        61742.881    -0.318
   8   2p3/2  3/2  -2   3     -40.14275784        35187.541     0.998
                                                      0.181     0.000

   8   3s1/2 -1/2  -1  11      -4.48752666       -29967.775    -1.000
   8   3s1/2  1/2  -1   3      -4.51754921        29997.154     1.000
                                                     29.379    -0.000

   8   3p3/2 -3/2  -2  14      -2.37995298        -4289.958    -1.000
   8   3p3/2 -1/2  -2   4      -2.38754846        -1187.164    -0.604
   8   3p1/2 -1/2   1   5      -2.47848747        -7825.036     0.603
   8   3p3/2  1/2  -2   4      -2.39670759         2147.210    -0.050
   8   3p1/2  1/2   1   4      -2.46928589         6858.353     0.050
   8   3p3/2  3/2  -2   3      -2.40917578         4296.605     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -43.259
                                      (S)           -43.451
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002664


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0342122983
                  INT       -0.0342122983     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009362245
                  INT       -0.0009362245     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000142408
                  INT        0.0000142408     RAT   1.0000000000
 IT   2  charge   DNS       -0.0124348069
                  INT       -0.0124348069     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010818913
                  INT       -0.0010818913     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003789242
                  INT       -0.0003789242     RAT   1.0000000000
 IT   3  charge   DNS        0.0090725196
                  INT        0.0090725196     RAT   1.0000000000
 IT   3  spin     DNS       -0.0050517900
                  INT       -0.0050517900     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000263729
                  INT       -0.0000263729     RAT   1.0000000000
 IT   4  charge   DNS        0.0151290897
                  INT        0.0151290897     RAT   1.0000000000
 IT   4  spin     DNS       -0.0070893561
                  INT       -0.0070893561     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002088558
                  INT        0.0002088558     RAT   1.0000000000
 IT   5  charge   DNS       -0.0340636182
                  INT       -0.0340636182     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008177579
                  INT       -0.0008177579     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000243388
                  INT       -0.0000243388     RAT   1.0000000000
 IT   6  charge   DNS       -0.0565285965
                  INT       -0.0565285965     RAT   1.0000000000
 IT   6  spin     DNS       -0.0040837239
                  INT       -0.0040837239     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000660548
                  INT       -0.0000660548     RAT   1.0000000000
 IT   7  charge   DNS       -0.0562479615
                  INT       -0.0562479615     RAT   1.0000000000
 IT   7  spin     DNS       -0.0061545450
                  INT       -0.0061545450     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000843132
                  INT       -0.0000843132     RAT   1.0000000000
 IT   8  charge   DNS       -0.0444087505
                  INT       -0.0444087505     RAT   1.0000000000
 IT   8  spin     DNS        0.0025805778
                  INT        0.0025805778     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010055355
                  INT       -0.0010055355     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0127081250
 <SCF>:     TOTDOSEF    27.4279503695  TOTDOSEFX   27.4279503695

 <CHRDNS>:  TOTNOS       9.0127081250  DQ           0.0127081250
 <CHRDNS>:  TOTDOS      27.4279503695  TOTDOSX     27.4279503695


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01270812 els.
 E_F CORRECTION     -0.00046333
 NEW FERMI ENERGY    0.70170375


  33 E= 0.7017 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0496    0.0019  -0.0015  -0.00000  0.00000    -4.13 s      0.13
  p    1.3668   1.5276   -0.0160  -0.0068   0.00101 -0.00001     0.03 ns     0.00
  d    1.3580   0.3158    0.0470   0.0011  -0.00329 -0.00004    -0.01 cor    0.13
  f    0.3629   0.0596    0.0062   0.0005  -0.00063  0.00003   -0.01
 sum   3.1870   2.9527    0.0391  -0.0067  -0.00291 -0.00003    -4.12 v+c   -3.98
 E_band         1.28658323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1280   0.5639   -0.0012  -0.0018   0.00000  0.00000    -8.95 s      1.23
  p    2.2941   0.6560   -0.1852  -0.0018   0.00090 -0.00008    -0.09 ns    -0.01
  d   17.1932   2.6082   -1.1890  -0.0198   0.07726 -0.00126    -0.20 cor    1.22
  f    0.3615   0.0667    0.0055   0.0004  -0.00037  0.00003   -0.01
 sum  19.9768   3.8947   -1.3698  -0.0229   0.07780 -0.00131    -9.24 v+c   -8.02
 E_band         2.23625518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6073   -0.0007  -0.0021   0.00000  0.00000   -10.33 s      3.28
  p    2.1135   0.7225   -0.1530  -0.0030   0.00116 -0.00006    -0.04 ns    -0.02
  d   15.7796   3.5938   -0.7323  -0.0508   0.06994  0.00012     0.21 cor    3.26
  f    0.3500   0.0634    0.0054   0.0004  -0.00040  0.00003   -0.01
 sum  18.3669   4.9869   -0.8806  -0.0555   0.07070  0.00009   -10.17 v+c   -6.91
 E_band         2.88530334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1231   0.6419   -0.0011   0.0016   0.00000 -0.00000    11.53 s    -32.43
  p    2.0453   0.7664   -0.1503   0.0024   0.00142 -0.00011    -0.15 ns     0.15
  d   13.7765   4.5930   -1.3295   0.1868   0.10996 -0.00178    -1.42 cor  -32.28
  f    0.3384   0.0606    0.0062   0.0005  -0.00036  0.00003   -0.01
 sum  16.2833   6.0619   -1.4747   0.1913   0.11102 -0.00185     9.95 v+c  -22.33
 E_band         3.51073108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2459   1.0383    0.0147  -0.0016  -0.00000  0.00000    -4.45 s      0.11
  p    1.2967   1.5419   -0.0080  -0.0061   0.00011 -0.00000     0.03 ns     0.00
  d    1.7602   0.3797   -0.0981   0.0010  -0.00460 -0.00018    -0.01 cor    0.12
  f    0.2963   0.0634   -0.0139   0.0004  -0.00131 -0.00001   -0.01
 sum   3.5990   3.0233   -0.1052  -0.0063  -0.00580 -0.00019    -4.44 v+c   -4.32
 E_band         1.26330216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1973   0.5505    0.0054  -0.0015  -0.00000  0.00000    -7.31 s      2.17
  p    1.6718   0.7355   -0.1006  -0.0022   0.00020 -0.00002    -0.00 ns    -0.02
  d   10.7467   2.5944   -0.1396  -0.0300   0.00259 -0.00050    -0.02 cor    2.16
  f    0.3237   0.0693   -0.0146   0.0004  -0.00137 -0.00001   -0.01
 sum  12.9395   3.9497   -0.2495  -0.0334   0.00141 -0.00052    -7.35 v+c   -5.19
 E_band         2.16208554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2017   0.5905    0.0061  -0.0018  -0.00000  0.00000    -8.66 s      3.89
  p    1.6014   0.7920   -0.0862  -0.0030   0.00018 -0.00001     0.01 ns    -0.02
  d   16.0183   3.5877    0.1798  -0.0570  -0.01113 -0.00006     0.16 cor    3.87
  f    0.3105   0.0662   -0.0142   0.0004  -0.00133 -0.00001   -0.01
 sum  18.1319   5.0364    0.0855  -0.0614  -0.01228 -0.00008    -8.49 v+c   -4.62
 E_band         2.80259250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7017 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2083   0.6191    0.0064   0.0031  -0.00000 -0.00000    18.75 s    -43.45
  p    1.5936   0.8236   -0.0888   0.0042   0.00031 -0.00007    -0.12 ns     0.19
  d   21.9385   4.6028    1.7381   0.3713   0.11310 -0.00664    -4.15 cor  -43.26
  f    0.2982   0.0633   -0.0130   0.0006  -0.00128 -0.00000   -0.01
 sum  24.0386   6.1088    1.6426   0.3791   0.11213 -0.00671    14.46 v+c  -28.80
 E_band         3.44974138 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4280   9.0000             0.0891           -0.00235
 E_band         4.88697776 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.952679162439269     
 <SCF>:   QEL    21.894735837731503     
 <SCF>:   QEL    22.986913716473492     
 <SCF>:   QEL    24.061917033995030     
 <SCF>:   QEL    13.023298844277166     
 <SCF>:   QEL    21.949680559175974     
 <SCF>:   QEL    23.036369055329583     
 <SCF>:   QEL    24.108794826505228     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95268  -0.04732  -0.00000    1  -0.01333   0.00934
       2   721  22  21.89474  -0.10526  -0.00000    1  -0.01333   0.00934
       3   721  23  22.98691  -0.01309   0.00000    1  -0.01333   0.00934
       4   721  24  24.06192   0.06192  -0.00000    1  -0.01333   0.00934
       5   721  13  13.02330   0.02330   0.00000    2   0.01333  -0.00934
       6   721  22  21.94968  -0.05032   0.00000    2   0.01333  -0.00934
       7   721  23  23.03637   0.03637   0.00000    2   0.01333  -0.00934
       8   721  24  24.10879   0.10879  -0.00000    2   0.01333  -0.00934

     total energy       -3090.30428158

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751187
 *******************************************************************************

     rms-error for type  1:  V =  6.9340D-02     B =  5.4595D-04
     rms-error for type  2:  V =  4.0699D-02     B =  2.0371D-03
     rms-error for type  3:  V =  4.0147D-02     B =  3.7322D-03
     rms-error for type  4:  V =  3.0928D-02     B =  2.4201D-02
     rms-error for type  5:  V =  5.8475D-02     B =  7.8668D-04
     rms-error for type  6:  V =  4.6792D-02     B =  2.4456D-03
     rms-error for type  7:  V =  7.9747D-03     B =  3.8148D-03
     rms-error for type  8:  V =  7.8230D-02     B =  1.3826D-02
     iter.  15     average:  V =  7.8230D-02     B =  2.4201D-02

     execution time for last iteration        14.193 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  15 ERR 0.782E-01 0.242E-01 EF  0.70170 -0.00046 D  27.428 M   0.0891  -0.0023
     ETOT      -3090.30428158    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.383693     2     2    core     -
          Al     1  13   2  s  1/2      -6.741632     2     4    core     -
          Al     1  13   2  p  1/2      -3.985397
          Al     1  13   2  p  3/2      -3.953067     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626775     2     2    core     -
          Ti     2  22   2  s  1/2     -38.131188     2     4    core     -
          Ti     2  22   2  p  1/2     -31.687847
          Ti     2  22   2  p  3/2     -31.264794     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363882     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680196
          Ti     2  22   3  p  3/2      -1.632100     6    18    core     -

          V      3  23   1  s  1/2    -392.040633     2     2    core     -
          V      3  23   2  s  1/2     -42.989426     2     4    core     -
          V      3  23   2  p  1/2     -36.114695
          V      3  23   2  p  3/2     -35.594339     6    10    core     -
          V      3  23   3  s  1/2      -3.929232     2    12    core     -
          V      3  23   3  p  1/2      -2.073090
          V      3  23   3  p  3/2      -2.011635     6    18    core     -

          Cr     4  24   1  s  1/2    -430.226794     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062645     2     4    core     -
          Cr     4  24   2  p  1/2     -40.752232
          Cr     4  24   2  p  3/2     -40.118533     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487540     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457144
          Cr     4  24   3  p  3/2      -2.380356     6    18    core     -

          Al     5  13   1  s  1/2    -109.414632     2     2    core     -
          Al     5  13   2  s  1/2      -6.765040     2     4    core     -
          Al     5  13   2  p  1/2      -4.009060
          Al     5  13   2  p  3/2      -3.976692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.658945     2     2    core     -
          Ti     6  22   2  s  1/2     -38.166799     2     4    core     -
          Ti     6  22   2  p  1/2     -31.723072
          Ti     6  22   2  p  3/2     -31.300041     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392701     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706989
          Ti     6  22   3  p  3/2      -1.658693     6    18    core     -

          V      7  23   1  s  1/2    -392.068117     2     2    core     -
          V      7  23   2  s  1/2     -43.018885     2     4    core     -
          V      7  23   2  p  1/2     -36.143892
          V      7  23   2  p  3/2     -35.623553     6    10    core     -
          V      7  23   3  s  1/2      -3.955422     2    12    core     -
          V      7  23   3  p  1/2      -2.097945
          V      7  23   3  p  3/2      -2.036339     6    18    core     -

          Cr     8  24   1  s  1/2    -430.241445     2     2    core     -
          Cr     8  24   2  s  1/2     -48.077256     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766769
          Cr     8  24   2  p  3/2     -40.133075     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502620     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471570
          Cr     8  24   3  p  3/2      -2.394707     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38373314      -345271.710    -0.997
   1   1s1/2  1/2  -1   2    -109.38365379       345271.855     0.997
                                                      0.145    -0.000

   1   2s1/2 -1/2  -1  12      -6.74167986       -23339.739    -1.000
   1   2s1/2  1/2  -1   3      -6.74158339        23339.733     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95312550        -3544.589    -1.000
   1   2p3/2 -1/2  -2   4      -3.95308640        -1185.128    -0.330
   1   2p1/2 -1/2   1   5      -3.98537798        -6002.843     0.330
   1   2p3/2  1/2  -2   3      -3.95304738         1177.973     0.336
   1   2p1/2  1/2   1   3      -3.98541697         6009.984    -0.336
   1   2p3/2  3/2  -2   3      -3.95300847         3544.604     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.140
                                      (S)             0.140
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62678914     -1761361.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62676042      1761361.470     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.13133497      -154141.278    -0.999
   2   2s1/2  1/2  -1   3     -38.13104165       154142.733     0.999
                                                      1.455    -0.000

   2   2p3/2 -3/2  -2  10     -31.26491474       -25849.171    -0.998
   2   2p3/2 -1/2  -2   3     -31.26483435        -8620.550    -0.332
   2   2p1/2 -1/2   1   5     -31.68780718       -45069.006     0.331
   2   2p3/2  1/2  -2   3     -31.26475398         8612.320     0.333
   2   2p1/2  1/2   1   3     -31.68788620        45076.987    -0.332
   2   2p3/2  3/2  -2   3     -31.26467365        25849.417     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36430728       -21224.236    -1.000
   2   3s1/2  1/2  -1   3      -3.36345614        21224.058     1.000
                                                     -0.178     0.000

   2   3p3/2 -3/2  -2  14      -1.63252344        -2966.588    -1.000
   2   3p3/2 -1/2  -2   4      -1.63223755        -1003.912    -0.317
   2   3p1/2 -1/2   1   5      -1.68005771        -5172.484     0.317
   2   3p3/2  1/2  -2   3      -1.63195504          974.554     0.349
   2   3p1/2  1/2   1   3      -1.68034049         5201.868    -0.349
   2   3p3/2  3/2  -2   3      -1.63167579         2966.554     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.312
                                      (S)             1.322
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000787

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04065171     -2023739.448    -0.991
   3   1s1/2  1/2  -1   2    -392.04061452      2023739.616     0.991
                                                      0.168    -0.000

   3   2s1/2 -1/2  -1   7     -42.98986474      -180170.412    -0.998
   3   2s1/2  1/2  -1   3     -42.98898778       180175.054     0.998
                                                      4.642    -0.000

   3   2p3/2 -3/2  -2   9     -35.59468991       -30279.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59445576       -10104.576    -0.332
   3   2p1/2 -1/2   1   5     -36.11458038       -53008.230     0.331
   3   2p3/2  1/2  -2   3     -35.59422183        10081.757     0.334
   3   2p1/2  1/2   1   3     -36.11480976        53030.255    -0.333
   3   2p3/2  3/2  -2   3     -35.59398810        30279.824     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93037972       -25398.347    -1.000
   3   3s1/2  1/2  -1   3      -3.92808353        25397.087     1.000
                                                     -1.259     0.000

   3   3p3/2 -3/2  -2  14      -2.01276565        -3600.962    -1.000
   3   3p3/2 -1/2  -2   4      -2.01199340        -1239.509    -0.300
   3   3p1/2 -1/2   1   5      -2.07273149        -6285.605     0.300
   3   3p3/2  1/2  -2   4      -2.01124035         1165.030     0.365
   3   3p1/2  1/2   1   4      -2.07348635         6360.353    -0.365
   3   3p3/2  3/2  -2   3      -2.01050512         3600.683     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.531
                                      (S)             3.550
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000799

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22678237     -2312171.638    -0.990
   4   1s1/2  1/2  -1   2    -430.22680528      2312170.178     0.990
                                                     -1.461     0.000

   4   2s1/2 -1/2  -1   7     -48.05817413      -209159.663    -0.998
   4   2s1/2  1/2  -1   3     -48.06711593       209109.760     0.998
                                                    -49.903     0.000

   4   2p3/2 -3/2  -2   9     -40.11503417       -35196.113    -0.998
   4   2p3/2 -1/2  -2   4     -40.11735026       -11623.781    -0.342
   4   2p1/2 -1/2   1   5     -40.75338954       -61994.984     0.341
   4   2p3/2  1/2  -2   3     -40.11968292        11841.012     0.323
   4   2p1/2  1/2   1   3     -40.75110870        61786.310    -0.322
   4   2p3/2  3/2  -2   3     -40.12203254        35187.685     0.998
                                                      0.128     0.000

   4   3s1/2 -1/2  -1  11      -4.47698682       -29954.356    -1.000
   4   3s1/2  1/2  -1   3      -4.49809338        29975.544     1.000
                                                     21.188    -0.000

   4   3p3/2 -3/2  -2  13      -2.37009525        -4286.432    -1.000
   4   3p3/2 -1/2  -2   4      -2.37582745        -1220.037    -0.537
   4   3p1/2 -1/2   1   5      -2.46168923        -7782.192     0.537
   4   3p3/2  1/2  -2   4      -2.38245829         1881.884     0.069
   4   3p1/2  1/2   1   4      -2.45502769         7115.554    -0.069
   4   3p3/2  3/2  -2   3      -2.39061810         4291.236     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -30.036
                                      (S)           -30.176
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002400

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41466902      -345275.976    -0.997
   5   1s1/2  1/2  -1   2    -109.41459427       345276.090     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.76508527       -23355.997    -1.000
   5   2s1/2  1/2  -1   3      -6.76499389        23356.002     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97674699        -3548.463    -1.000
   5   2p3/2 -1/2  -2   4      -3.97671023        -1186.203    -0.330
   5   2p1/2 -1/2   1   5      -4.00904212        -6009.560     0.330
   5   2p3/2  1/2  -2   3      -3.97667356         1179.477     0.336
   5   2p1/2  1/2   1   3      -4.00907877         6016.269    -0.336
   5   2p3/2  3/2  -2   3      -3.97663697         3548.481     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.120
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65895770     -1761357.865    -0.992
   6   1s1/2  1/2  -1   2    -355.65893218      1761357.946     0.992
                                                      0.081    -0.000

   6   2s1/2 -1/2  -1   8     -38.16703670      -154137.453    -0.999
   6   2s1/2  1/2  -1   3     -38.16656133       154139.916     0.999
                                                      2.463    -0.000

   6   2p3/2 -3/2  -2  10     -31.30023308       -25847.989    -0.998
   6   2p3/2 -1/2  -2   3     -31.30010482        -8622.637    -0.332
   6   2p1/2 -1/2   1   5     -31.72300928       -45064.706     0.331
   6   2p3/2  1/2  -2   3     -31.29997664         8609.512     0.334
   6   2p1/2  1/2   1   3     -31.72313516        45077.408    -0.333
   6   2p3/2  3/2  -2   3     -31.29984853        25848.406     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339913       -21266.234    -1.000
   6   3s1/2  1/2  -1   3      -3.39200273        21265.996     1.000
                                                     -0.238     0.000

   6   3p3/2 -3/2  -2  15      -1.65938726        -2976.354    -1.000
   6   3p3/2 -1/2  -2   4      -1.65891516        -1017.156    -0.307
   6   3p1/2 -1/2   1   5      -1.70676591        -5179.097     0.307
   6   3p3/2  1/2  -2   4      -1.65845220          969.071     0.358
   6   3p1/2  1/2   1   4      -1.70722930         5227.227    -0.358
   6   3p3/2  3/2  -2   3      -1.65799787         2976.297     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.290
                                      (S)             2.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06813370     -2023738.019    -0.991
   7   1s1/2  1/2  -1   2    -392.06810069      2023738.211     0.991
                                                      0.192    -0.000

   7   2s1/2 -1/2  -1   7     -43.01940911      -180166.830    -0.998
   7   2s1/2  1/2  -1   3     -43.01836152       180172.428     0.998
                                                      5.598    -0.000

   7   2p3/2 -3/2  -2   9     -35.62397002       -30278.132    -0.998
   7   2p3/2 -1/2  -2   3     -35.62369151       -10106.469    -0.331
   7   2p1/2 -1/2   1   5     -36.14375628       -53004.693     0.330
   7   2p3/2  1/2  -2   3     -35.62341328        10079.331     0.334
   7   2p1/2  1/2   1   3     -36.14402899        53030.872    -0.333
   7   2p3/2  3/2  -2   3     -35.62313535        30279.078     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95678540       -25427.733    -1.000
   7   3s1/2  1/2  -1   3      -3.95405807        25426.136     1.000
                                                     -1.597     0.000

   7   3p3/2 -3/2  -2  14      -2.03767888        -3608.260    -1.000
   7   3p3/2 -1/2  -2   4      -2.03675919        -1249.629    -0.294
   7   3p1/2 -1/2   1   5      -2.09752341        -6290.171     0.294
   7   3p3/2  1/2  -2   4      -2.03586658         1161.348     0.371
   7   3p1/2  1/2   1   4      -2.09841832         6378.805    -0.371
   7   3p3/2  3/2  -2   3      -2.03499881         3607.898     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.172
                                      (S)             4.193
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000731

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24141400     -2312173.869    -0.990
   8   1s1/2  1/2  -1   2    -430.24147665      2312171.758     0.990
                                                     -2.111     0.000

   8   2s1/2 -1/2  -1   7     -48.07101425      -209167.467    -0.998
   8   2s1/2  1/2  -1   3     -48.08349896       209098.078     0.998
                                                    -69.389     0.000

   8   2p3/2 -3/2  -2   9     -40.12818374       -35197.470    -0.998
   8   2p3/2 -1/2  -2   4     -40.13141225       -11582.133    -0.346
   8   2p1/2 -1/2   1   5     -40.76839643       -62034.377     0.345
   8   2p3/2  1/2  -2   3     -40.13467304        11885.832     0.319
   8   2p1/2  1/2   1   3     -40.76520768        61742.576    -0.318
   8   2p3/2  3/2  -2   3     -40.13796710        35185.748     0.998
                                                      0.177     0.000

   8   3s1/2 -1/2  -1  11      -4.48791249       -29961.025    -1.000
   8   3s1/2  1/2  -1   3      -4.51732900        29990.151     1.000
                                                     29.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.38039645        -4288.735    -1.000
   8   3p3/2 -1/2  -2   4      -2.38787208        -1188.370    -0.599
   8   3p1/2 -1/2   1   5      -2.47842787        -7821.157     0.599
   8   3p3/2  1/2  -2   4      -2.39686444         2127.558    -0.042
   8   3p1/2  1/2   1   4      -2.46939347         6875.390     0.042
   8   3p3/2  3/2  -2   3      -2.40901983         4295.323     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -42.188
                                      (S)           -42.375
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002600


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341208018
                  INT       -0.0341208018     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008759104
                  INT       -0.0008759104     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000133673
                  INT        0.0000133673     RAT   1.0000000000
 IT   2  charge   DNS       -0.0129617092
                  INT       -0.0129617092     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010230049
                  INT       -0.0010230049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003665677
                  INT       -0.0003665677     RAT   1.0000000000
 IT   3  charge   DNS        0.0091404079
                  INT        0.0091404079     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048867158
                  INT       -0.0048867158     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000268395
                  INT       -0.0000268395     RAT   1.0000000000
 IT   4  charge   DNS        0.0156104389
                  INT        0.0156104389     RAT   1.0000000000
 IT   4  spin     DNS       -0.0067274445
                  INT       -0.0067274445     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001951014
                  INT        0.0001951014     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339952770
                  INT       -0.0339952770     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007673119
                  INT       -0.0007673119     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000226940
                  INT       -0.0000226940     RAT   1.0000000000
 IT   6  charge   DNS       -0.0562873070
                  INT       -0.0562873070     RAT   1.0000000000
 IT   6  spin     DNS       -0.0038406748
                  INT       -0.0038406748     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000611835
                  INT       -0.0000611835     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558243059
                  INT       -0.0558243059     RAT   1.0000000000
 IT   7  spin     DNS       -0.0058004299
                  INT       -0.0058004299     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000750696
                  INT       -0.0000750696     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438565105
                  INT       -0.0438565105     RAT   1.0000000000
 IT   8  spin     DNS        0.0028295598
                  INT        0.0028295598     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009608795
                  INT       -0.0009608795     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0034693568
 <SCF>:     TOTDOSEF    27.5380633631  TOTDOSEFX   27.5380633631

 <CHRDNS>:  TOTNOS       9.0034693568  DQ           0.0034693568
 <CHRDNS>:  TOTDOS      27.5380633631  TOTDOSX     27.5380633631


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00346936 els.
 E_F CORRECTION     -0.00012598
 NEW FERMI ENERGY    0.70157776


  33 E= 0.7016 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0510    0.0019  -0.0015  -0.00000  0.00000    -3.92 s      0.14
  p    1.3772   1.5303   -0.0140  -0.0065   0.00099 -0.00001     0.03 ns     0.00
  d    1.3574   0.3162    0.0445   0.0010  -0.00321 -0.00004    -0.01 cor    0.14
  f    0.3630   0.0596    0.0058   0.0005  -0.00062  0.00002   -0.01
 sum   3.1974   2.9571    0.0382  -0.0064  -0.00284 -0.00003    -3.91 v+c   -3.77
 E_band         1.28722817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5635   -0.0010  -0.0017   0.00000  0.00000    -8.61 s      1.32
  p    2.3222   0.6551   -0.1749  -0.0018   0.00085 -0.00008    -0.08 ns    -0.01
  d   17.3403   2.6067   -1.1393  -0.0202   0.07309 -0.00119    -0.18 cor    1.31
  f    0.3614   0.0666    0.0052   0.0004  -0.00037  0.00003   -0.01
 sum  20.1534   3.8920   -1.3099  -0.0234   0.07357 -0.00123    -8.88 v+c   -7.57
 E_band         2.23441258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1252   0.6069   -0.0005  -0.0020   0.00000  0.00000   -10.09 s      3.55
  p    2.1402   0.7215   -0.1443  -0.0031   0.00111 -0.00006    -0.04 ns    -0.02
  d   15.9622   3.5919   -0.6883  -0.0517   0.06603  0.00018     0.23 cor    3.53
  f    0.3499   0.0634    0.0051   0.0004  -0.00040  0.00003   -0.01
 sum  18.5774   4.9838   -0.8281  -0.0564   0.06674  0.00014    -9.91 v+c   -6.38
 E_band         2.88321762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6416   -0.0009   0.0014   0.00000 -0.00000    10.49 s    -30.18
  p    2.0712   0.7655   -0.1418   0.0020   0.00136 -0.00010    -0.14 ns     0.14
  d   13.8835   4.5930   -1.2586   0.1734   0.10465 -0.00166    -1.32 cor  -30.04
  f    0.3383   0.0605    0.0059   0.0005  -0.00036  0.00003   -0.01
 sum  16.4173   6.0606   -1.3954   0.1774   0.10564 -0.00173     9.03 v+c  -21.01
 E_band         3.50979480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2457   1.0380    0.0140  -0.0015  -0.00000  0.00000    -4.12 s      0.12
  p    1.3078   1.5407   -0.0068  -0.0058   0.00012  0.00000     0.03 ns     0.00
  d    1.7676   0.3795   -0.0921   0.0008  -0.00432 -0.00017    -0.01 cor    0.12
  f    0.2980   0.0634   -0.0132   0.0004  -0.00124 -0.00001   -0.01
 sum   3.6191   3.0215   -0.0982  -0.0061  -0.00545 -0.00018    -4.11 v+c   -3.99
 E_band         1.26229908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1980   0.5503    0.0052  -0.0015  -0.00000  0.00000    -7.03 s      2.31
  p    1.6900   0.7350   -0.0942  -0.0023   0.00020 -0.00002    -0.00 ns    -0.02
  d   10.7674   2.5918   -0.1285  -0.0293   0.00248 -0.00045    -0.02 cor    2.29
  f    0.3256   0.0693   -0.0138   0.0004  -0.00130 -0.00001   -0.01
 sum  12.9809   3.9463   -0.2313  -0.0326   0.00139 -0.00048    -7.06 v+c   -4.77
 E_band         2.15957001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2023   0.5904    0.0059  -0.0017  -0.00000  0.00000    -8.44 s      4.19
  p    1.6183   0.7917   -0.0804  -0.0030   0.00018 -0.00001     0.02 ns    -0.02
  d   16.0220   3.5870    0.1685  -0.0568  -0.01049  0.00000     0.18 cor    4.17
  f    0.3124   0.0662   -0.0135   0.0003  -0.00126 -0.00001   -0.01
 sum  18.1550   5.0353    0.0804  -0.0612  -0.01157 -0.00002    -8.25 v+c   -4.08
 E_band         2.80121380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7016 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2089   0.6190    0.0062   0.0030  -0.00000 -0.00000    18.46 s    -42.37
  p    1.6103   0.8234   -0.0833   0.0041   0.00031 -0.00006    -0.12 ns     0.19
  d   21.8804   4.6071    1.6502   0.3655   0.11151 -0.00644    -4.05 cor  -42.19
  f    0.3001   0.0633   -0.0124   0.0005  -0.00121 -0.00000   -0.01
 sum  23.9996   6.1128    1.5607   0.3732   0.11061 -0.00651    14.28 v+c  -27.91
 E_band         3.45115856 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.5381   9.0000             0.0843           -0.00221
 E_band         4.88526618 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.957067215098718     
 <SCF>:   QEL    21.892024413333907     
 <SCF>:   QEL    22.983770877120353     
 <SCF>:   QEL    24.060619845831045     
 <SCF>:   QEL    13.021526076464916     
 <SCF>:   QEL    21.946315661923045     
 <SCF>:   QEL    23.035338366529778     
 <SCF>:   QEL    24.112808714017024     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95707  -0.04293  -0.00000    1  -0.01237   0.00866
       2   721  22  21.89202  -0.10798   0.00000    1  -0.01237   0.00866
       3   721  23  22.98377  -0.01623   0.00000    1  -0.01237   0.00866
       4   721  24  24.06062   0.06062  -0.00000    1  -0.01237   0.00866
       5   721  13  13.02153   0.02153   0.00000    2   0.01237  -0.00866
       6   721  22  21.94632  -0.05368   0.00000    2   0.01237  -0.00866
       7   721  23  23.03534   0.03534  -0.00000    2   0.01237  -0.00866
       8   721  24  24.11281   0.11281  -0.00000    2   0.01237  -0.00866

     total energy       -3090.30434915

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751149
 *******************************************************************************

     rms-error for type  1:  V =  2.5152D-02     B =  2.5676D-04
     rms-error for type  2:  V =  8.4721D-03     B =  1.9023D-03
     rms-error for type  3:  V =  1.1693D-02     B =  3.2986D-03
     rms-error for type  4:  V =  1.2141D-02     B =  2.2114D-02
     rms-error for type  5:  V =  4.1307D-02     B =  6.8082D-04
     rms-error for type  6:  V =  1.5245D-02     B =  1.8721D-03
     rms-error for type  7:  V =  6.5080D-03     B =  3.0838D-03
     rms-error for type  8:  V =  1.8764D-02     B =  1.2344D-02
     iter.  16     average:  V =  4.1307D-02     B =  2.2114D-02

     execution time for last iteration        14.193 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  16 ERR 0.413E-01 0.221E-01 EF  0.70158 -0.00013 D  27.538 M   0.0843  -0.0022
     ETOT      -3090.30434915    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.384188     2     2    core     -
          Al     1  13   2  s  1/2      -6.742701     2     4    core     -
          Al     1  13   2  p  1/2      -3.986403
          Al     1  13   2  p  3/2      -3.954073     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626017     2     2    core     -
          Ti     2  22   2  s  1/2     -38.131101     2     4    core     -
          Ti     2  22   2  p  1/2     -31.687676
          Ti     2  22   2  p  3/2     -31.264629     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364171     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680466
          Ti     2  22   3  p  3/2      -1.632369     6    18    core     -

          V      3  23   1  s  1/2    -392.039314     2     2    core     -
          V      3  23   2  s  1/2     -42.988902     2     4    core     -
          V      3  23   2  p  1/2     -36.114065
          V      3  23   2  p  3/2     -35.593717     6    10    core     -
          V      3  23   3  s  1/2      -3.929383     2    12    core     -
          V      3  23   3  p  1/2      -2.073239
          V      3  23   3  p  3/2      -2.011786     6    18    core     -

          Cr     4  24   1  s  1/2    -430.223812     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750415
          Cr     4  24   2  p  3/2     -40.116731     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487589     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457205
          Cr     4  24   3  p  3/2      -2.380426     6    18    core     -

          Al     5  13   1  s  1/2    -109.414413     2     2    core     -
          Al     5  13   2  s  1/2      -6.765483     2     4    core     -
          Al     5  13   2  p  1/2      -4.009436
          Al     5  13   2  p  3/2      -3.977068     6    10    core     -

          Ti     6  22   1  s  1/2    -355.658013     2     2    core     -
          Ti     6  22   2  s  1/2     -38.166462     2     4    core     -
          Ti     6  22   2  p  1/2     -31.722659
          Ti     6  22   2  p  3/2     -31.299632     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392781     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707062
          Ti     6  22   3  p  3/2      -1.658767     6    18    core     -

          V      7  23   1  s  1/2    -392.066893     2     2    core     -
          V      7  23   2  s  1/2     -43.018315     2     4    core     -
          V      7  23   2  p  1/2     -36.143234
          V      7  23   2  p  3/2     -35.622901     6    10    core     -
          V      7  23   3  s  1/2      -3.955457     2    12    core     -
          V      7  23   3  p  1/2      -2.097984
          V      7  23   3  p  3/2      -2.036380     6    18    core     -

          Cr     8  24   1  s  1/2    -430.238785     2     2    core     -
          Cr     8  24   2  s  1/2     -48.075785     2     4    core     -
          Cr     8  24   2  p  1/2     -40.765133
          Cr     8  24   2  p  3/2     -40.131452     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502653     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471615
          Cr     8  24   3  p  3/2      -2.394760     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38422777      -345271.598    -0.997
   1   1s1/2  1/2  -1   2    -109.38414794       345271.745     0.997
                                                      0.147    -0.000

   1   2s1/2 -1/2  -1  12      -6.74274918       -23339.500    -1.000
   1   2s1/2  1/2  -1   3      -6.74265217        23339.495     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95413224        -3544.520    -1.000
   1   2p3/2 -1/2  -2   4      -3.95409290        -1185.127    -0.330
   1   2p1/2 -1/2   1   5      -3.98638346        -6002.703     0.330
   1   2p3/2  1/2  -2   3      -3.95405365         1177.929     0.336
   1   2p1/2  1/2   1   3      -3.98642269         6009.886    -0.336
   1   2p3/2  3/2  -2   3      -3.95401450         3544.536     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.141
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62603157     -1761360.693    -0.992
   2   1s1/2  1/2  -1   2    -355.62600289      1761360.739     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.13125239      -154140.025    -0.999
   2   2s1/2  1/2  -1   3     -38.13094983       154141.530     0.999
                                                      1.506    -0.000

   2   2p3/2 -3/2  -2  10     -31.26475284       -25848.873    -0.998
   2   2p3/2 -1/2  -2   3     -31.26467002        -8620.576    -0.332
   2   2p1/2 -1/2   1   5     -31.68763506       -45068.377     0.331
   2   2p3/2  1/2  -2   3     -31.26458723         8612.098     0.333
   2   2p1/2  1/2   1   3     -31.68771645        45076.597    -0.332
   2   2p3/2  3/2  -2   3     -31.26450447        25849.128     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36461024       -21224.267    -1.000
   2   3s1/2  1/2  -1   3      -3.36373174        21224.085     1.000
                                                     -0.182     0.000

   2   3p3/2 -3/2  -2  14      -1.63280640        -2966.628    -1.000
   2   3p3/2 -1/2  -2   4      -1.63251122        -1004.420    -0.317
   2   3p1/2 -1/2   1   5      -1.68032340        -5172.051     0.317
   2   3p3/2  1/2  -2   3      -1.63221966          974.121     0.349
   2   3p1/2  1/2   1   3      -1.68061524         5202.377    -0.349
   2   3p3/2  3/2  -2   3      -1.63193156         2966.593     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.358
                                      (S)             1.369
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000810

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03933237     -2023738.568    -0.991
   3   1s1/2  1/2  -1   2    -392.03929512      2023738.740     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98935574      -180168.650    -0.998
   3   2s1/2  1/2  -1   3     -42.98844788       180173.462     0.998
                                                      4.812    -0.000

   3   2p3/2 -3/2  -2   9     -35.59407975       -30278.642    -0.998
   3   2p3/2 -1/2  -2   3     -35.59383749       -10104.845    -0.331
   3   2p1/2 -1/2   1   5     -36.11394676       -53007.181     0.331
   3   2p3/2  1/2  -2   3     -35.59359546        10081.236     0.334
   3   2p1/2  1/2   1   3     -36.11418407        53029.967    -0.333
   3   2p3/2  3/2  -2   3     -35.59335364        30279.454     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93057088       -25397.642    -1.000
   3   3s1/2  1/2  -1   3      -3.92819493        25396.329     1.000
                                                     -1.313     0.000

   3   3p3/2 -3/2  -2  14      -2.01295495        -3600.852    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215535        -1240.899    -0.299
   3   3p1/2 -1/2   1   5      -2.07286792        -6283.960     0.299
   3   3p3/2  1/2  -2   4      -2.01137632         1163.844     0.366
   3   3p1/2  1/2   1   4      -2.07364883         6361.297    -0.366
   3   3p3/2  3/2  -2   3      -2.01061635         3600.561     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.651
                                      (S)             3.671
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000824

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22380275     -2312169.874    -0.990
   4   1s1/2  1/2  -1   2    -430.22382129      2312168.469     0.990
                                                     -1.405     0.000

   4   2s1/2 -1/2  -1   7     -48.05668261      -209155.507    -0.998
   4   2s1/2  1/2  -1   3     -48.06534724       209107.118     0.998
                                                    -48.389     0.000

   4   2p3/2 -3/2  -2   9     -40.11334095       -35195.257    -0.998
   4   2p3/2 -1/2  -2   4     -40.11558525       -11626.820    -0.342
   4   2p1/2 -1/2   1   5     -40.75153596       -61990.566     0.341
   4   2p3/2  1/2  -2   3     -40.11784512        11837.270     0.323
   4   2p1/2  1/2   1   3     -40.74932635        61788.412    -0.322
   4   2p3/2  3/2  -2   3     -40.12012090        35187.084     0.998
                                                      0.124     0.000

   4   3s1/2 -1/2  -1  11      -4.47736902       -29952.018    -1.000
   4   3s1/2  1/2  -1   3      -4.49780915        29972.666     1.000
                                                     20.649    -0.000

   4   3p3/2 -3/2  -2  13      -2.37049074        -4286.026    -1.000
   4   3p3/2 -1/2  -2   4      -2.37607137        -1223.529    -0.532
   4   3p1/2 -1/2   1   5      -2.46157543        -7777.648     0.532
   4   3p3/2  1/2  -2   4      -2.38250383         1863.486     0.078
   4   3p1/2  1/2   1   4      -2.45511305         7133.022    -0.078
   4   3p3/2  3/2  -2   3      -2.39036184         4290.706     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -29.011
                                      (S)           -29.146
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002320

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41445069      -345275.831    -0.997
   5   1s1/2  1/2  -1   2    -109.41437569       345275.947     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.76552927       -23355.582    -1.000
   5   2s1/2  1/2  -1   3      -6.76543757        23355.589     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97712367        -3548.354    -1.000
   5   2p3/2 -1/2  -2   4      -3.97708677        -1186.180    -0.330
   5   2p1/2 -1/2   1   5      -4.00941734        -6009.360     0.330
   5   2p3/2  1/2  -2   3      -3.97704995         1179.428     0.336
   5   2p1/2  1/2   1   3      -4.00945412         6016.095    -0.336
   5   2p3/2  3/2  -2   3      -3.97701321         3548.371     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.122
                                      (S)             0.122
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65802611     -1761357.273    -0.992
   6   1s1/2  1/2  -1   2    -355.65800068      1761357.355     0.992
                                                      0.082    -0.000

   6   2s1/2 -1/2  -1   8     -38.16670419      -154136.305    -0.999
   6   2s1/2  1/2  -1   3     -38.16621961       154138.819     0.999
                                                      2.515    -0.000

   6   2p3/2 -3/2  -2  10     -31.29982827       -25847.718    -0.998
   6   2p3/2 -1/2  -2   3     -31.29969759        -8622.672    -0.332
   6   2p1/2 -1/2   1   5     -31.72259478       -45064.124     0.331
   6   2p3/2  1/2  -2   3     -31.29956699         8609.300     0.334
   6   2p1/2  1/2   1   3     -31.72272302        45077.065    -0.333
   6   2p3/2  3/2  -2   3     -31.29943647        25848.144     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39349251       -21265.926    -1.000
   6   3s1/2  1/2  -1   3      -3.39206904        21265.682     1.000
                                                     -0.245     0.000

   6   3p3/2 -3/2  -2  15      -1.65947470        -2976.316    -1.000
   6   3p3/2 -1/2  -2   4      -1.65899329        -1017.647    -0.307
   6   3p1/2 -1/2   1   5      -1.70683509        -5178.519     0.307
   6   3p3/2  1/2  -2   4      -1.65852139          968.632     0.359
   6   3p1/2  1/2   1   4      -1.70730743         5227.581    -0.359
   6   3p3/2  3/2  -2   3      -1.65805844         2976.257     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.335
                                      (S)             2.352
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06690932     -2023737.350    -0.991
   7   1s1/2  1/2  -1   2    -392.06687636      2023737.547     0.991
                                                      0.196    -0.000

   7   2s1/2 -1/2  -1   7     -43.01885418      -180165.356    -0.998
   7   2s1/2  1/2  -1   3     -43.01777651       180171.120     0.998
                                                      5.765    -0.000

   7   2p3/2 -3/2  -2   9     -35.62332977       -30277.798    -0.998
   7   2p3/2 -1/2  -2   3     -35.62304336       -10106.749    -0.331
   7   2p1/2 -1/2   1   5     -36.14309425       -53003.766     0.330
   7   2p3/2  1/2  -2   3     -35.62275726        10078.843     0.334
   7   2p1/2  1/2   1   3     -36.14337467        53030.685    -0.333
   7   2p3/2  3/2  -2   3     -35.62247147        30278.773     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95685922       -25426.913    -1.000
   7   3s1/2  1/2  -1   3      -3.95405458        25425.260     1.000
                                                     -1.652     0.000

   7   3p3/2 -3/2  -2  14      -2.03775802        -3608.117    -1.000
   7   3p3/2 -1/2  -2   4      -2.03681162        -1250.986    -0.293
   7   3p1/2 -1/2   1   5      -2.09755099        -6288.493     0.292
   7   3p3/2  1/2  -2   4      -2.03589389         1160.211     0.372
   7   3p1/2  1/2   1   4      -2.09847110         6379.634    -0.372
   7   3p3/2  3/2  -2   3      -2.03500238         3607.742     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.287
                                      (S)             4.308
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000750

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23875528     -2312172.351    -0.990
   8   1s1/2  1/2  -1   2    -430.23881466      2312170.267     0.990
                                                     -2.084     0.000

   8   2s1/2 -1/2  -1   7     -48.06959856      -209164.178    -0.998
   8   2s1/2  1/2  -1   3     -48.08197313       209095.376     0.998
                                                    -68.802     0.000

   8   2p3/2 -3/2  -2   9     -40.12660443       -35196.778    -0.998
   8   2p3/2 -1/2  -2   4     -40.12980436       -11583.215    -0.346
   8   2p1/2 -1/2   1   5     -40.76674573       -62032.013     0.345
   8   2p3/2  1/2  -2   3     -40.13303599        11884.198     0.319
   8   2p1/2  1/2   1   3     -40.76358552        61742.828    -0.318
   8   2p3/2  3/2  -2   3     -40.13630031        35185.155     0.998
                                                      0.176     0.000

   8   3s1/2 -1/2  -1  11      -4.48808247       -29958.695    -1.000
   8   3s1/2  1/2  -1   3      -4.51722489        29987.681     1.000
                                                     28.986    -0.000

   8   3p3/2 -3/2  -2  14      -2.38058438        -4288.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.38800561        -1188.988    -0.598
   8   3p1/2 -1/2   1   5      -2.47839165        -7819.611     0.597
   8   3p3/2  1/2  -2   4      -2.39692237         2118.775    -0.038
   8   3p1/2  1/2   1   4      -2.46943305         6883.276     0.039
   8   3p3/2  3/2  -2   3      -2.40893734         4294.875     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -41.716
                                      (S)           -41.900
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002572


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341034779
                  INT       -0.0341034779     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008524282
                  INT       -0.0008524282     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000130704
                  INT        0.0000130704     RAT   1.0000000000
 IT   2  charge   DNS       -0.0129419875
                  INT       -0.0129419875     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010556438
                  INT       -0.0010556438     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003580316
                  INT       -0.0003580316     RAT   1.0000000000
 IT   3  charge   DNS        0.0092211436
                  INT        0.0092211436     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048576467
                  INT       -0.0048576467     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000244394
                  INT       -0.0000244394     RAT   1.0000000000
 IT   4  charge   DNS        0.0157426297
                  INT        0.0157426297     RAT   1.0000000000
 IT   4  spin     DNS       -0.0066177806
                  INT       -0.0066177806     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001900603
                  INT        0.0001900603     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339767074
                  INT       -0.0339767074     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007510800
                  INT       -0.0007510800     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000220984
                  INT       -0.0000220984     RAT   1.0000000000
 IT   6  charge   DNS       -0.0562349352
                  INT       -0.0562349352     RAT   1.0000000000
 IT   6  spin     DNS       -0.0037529868
                  INT       -0.0037529868     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000590540
                  INT       -0.0000590540     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557663608
                  INT       -0.0557663608     RAT   1.0000000000
 IT   7  spin     DNS       -0.0056530801
                  INT       -0.0056530801     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000725742
                  INT       -0.0000725742     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438280953
                  INT       -0.0438280953     RAT   1.0000000000
 IT   8  spin     DNS        0.0029303533
                  INT        0.0029303533     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009482499
                  INT       -0.0009482499     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0023195310
 <SCF>:     TOTDOSEF    27.5377305189  TOTDOSEFX   27.5377305189

 <CHRDNS>:  TOTNOS       9.0023195310  DQ           0.0023195310
 <CHRDNS>:  TOTDOS      27.5377305189  TOTDOSX     27.5377305189


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00231953 els.
 E_F CORRECTION     -0.00008423
 NEW FERMI ENERGY    0.70149353


  33 E= 0.7015 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0512    0.0019  -0.0014  -0.00000  0.00000    -3.83 s      0.14
  p    1.3784   1.5307   -0.0125  -0.0064   0.00098 -0.00001     0.03 ns     0.00
  d    1.3564   0.3162    0.0441   0.0010  -0.00316 -0.00004    -0.01 cor    0.14
  f    0.3627   0.0596    0.0058   0.0005  -0.00061  0.00002   -0.01
 sum   3.1974   2.9577    0.0394  -0.0063  -0.00280 -0.00003    -3.82 v+c   -3.68
 E_band         1.28716727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1296   0.5635   -0.0009  -0.0017   0.00000  0.00000    -8.46 s      1.37
  p    2.3261   0.6550   -0.1695  -0.0019   0.00083 -0.00008    -0.08 ns    -0.01
  d   17.3682   2.6082   -1.1236  -0.0204   0.07216 -0.00115    -0.17 cor    1.36
  f    0.3612   0.0666    0.0053   0.0004  -0.00037  0.00003   -0.01
 sum  20.1851   3.8934   -1.2887  -0.0236   0.07263 -0.00120    -8.72 v+c   -7.36
 E_band         2.23499487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1253   0.6069   -0.0004  -0.0020   0.00000  0.00000    -9.99 s      3.67
  p    2.1439   0.7214   -0.1396  -0.0031   0.00109 -0.00006    -0.04 ns    -0.02
  d   15.9854   3.5931   -0.6674  -0.0522   0.06432  0.00020     0.24 cor    3.65
  f    0.3496   0.0633    0.0051   0.0004  -0.00040  0.00003   -0.01
 sum  18.6042   4.9847   -0.8023  -0.0569   0.06501  0.00017    -9.80 v+c   -6.15
 E_band         2.88346370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6415   -0.0008   0.0013   0.00000 -0.00000    10.02 s    -29.15
  p    2.0747   0.7653   -0.1370   0.0019   0.00133 -0.00010    -0.13 ns     0.13
  d   13.8888   4.5937   -1.2177   0.1671   0.10183 -0.00160    -1.27 cor  -29.01
  f    0.3380   0.0605    0.0059   0.0005  -0.00036  0.00003   -0.01
 sum  16.4261   6.0610   -1.3497   0.1709   0.10280 -0.00167     8.61 v+c  -20.40
 E_band         3.50971634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2455   1.0378    0.0138  -0.0015  -0.00000  0.00000    -3.97 s      0.12
  p    1.3091   1.5401   -0.0057  -0.0056   0.00011  0.00000     0.02 ns     0.00
  d    1.7684   0.3793   -0.0897   0.0007  -0.00418 -0.00017    -0.01 cor    0.12
  f    0.2981   0.0634   -0.0128   0.0003  -0.00121 -0.00001   -0.00
 sum   3.6211   3.0207   -0.0944  -0.0060  -0.00527 -0.00017    -3.96 v+c   -3.84
 E_band         1.26184040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1980   0.5502    0.0053  -0.0014  -0.00000  0.00000    -6.90 s      2.35
  p    1.6920   0.7349   -0.0907  -0.0023   0.00019 -0.00002    -0.00 ns    -0.02
  d   10.7636   2.5913   -0.1185  -0.0289   0.00224 -0.00043    -0.01 cor    2.34
  f    0.3258   0.0693   -0.0134   0.0003  -0.00126 -0.00001   -0.00
 sum  12.9793   3.9457   -0.2173  -0.0323   0.00117 -0.00045    -6.92 v+c   -4.59
 E_band         2.15892190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2022   0.5903    0.0059  -0.0017  -0.00000  0.00000    -8.34 s      4.31
  p    1.6202   0.7916   -0.0772  -0.0030   0.00017 -0.00001     0.02 ns    -0.02
  d   16.0096   3.5864    0.1717  -0.0565  -0.01050  0.00003     0.19 cor    4.29
  f    0.3126   0.0662   -0.0131   0.0003  -0.00123 -0.00001   -0.00
 sum  18.1446   5.0345    0.0874  -0.0609  -0.01156  0.00001    -8.14 v+c   -3.85
 E_band         2.80032266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2088   0.6190    0.0062   0.0030  -0.00000 -0.00000    18.34 s    -41.90
  p    1.6121   0.8232   -0.0801   0.0040   0.00029 -0.00006    -0.12 ns     0.18
  d   21.8524   4.6067    1.6301   0.3628   0.11051 -0.00638    -4.01 cor  -41.72
  f    0.3002   0.0633   -0.0120   0.0005  -0.00118 -0.00000   -0.01
 sum  23.9736   6.1122    1.5442   0.3703   0.10963 -0.00644    14.20 v+c  -27.52
 E_band         3.45034121 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.5377   9.0000             0.0820           -0.00216
 E_band         4.88454005 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.957731227130516     
 <SCF>:   QEL    21.893383712036606     
 <SCF>:   QEL    22.984710466970675     
 <SCF>:   QEL    24.060993911544532     
 <SCF>:   QEL    13.020672319532249     
 <SCF>:   QEL    21.945708262132040     
 <SCF>:   QEL    23.034521017284366     
 <SCF>:   QEL    24.112208559769240     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95773  -0.04227  -0.00000    1  -0.01169   0.00819
       2   721  22  21.89338  -0.10662   0.00000    1  -0.01169   0.00819
       3   721  23  22.98471  -0.01529  -0.00000    1  -0.01169   0.00819
       4   721  24  24.06099   0.06099   0.00000    1  -0.01169   0.00819
       5   721  13  13.02067   0.02067  -0.00000    2   0.01169  -0.00819
       6   721  22  21.94571  -0.05429  -0.00000    2   0.01169  -0.00819
       7   721  23  23.03452   0.03452   0.00000    2   0.01169  -0.00819
       8   721  24  24.11221   0.11221   0.00000    2   0.01169  -0.00819

     total energy       -3090.30436653

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751129
 *******************************************************************************

     rms-error for type  1:  V =  2.1989D-02     B =  1.5653D-04
     rms-error for type  2:  V =  5.4502D-03     B =  1.8283D-03
     rms-error for type  3:  V =  6.9667D-03     B =  3.1079D-03
     rms-error for type  4:  V =  1.1101D-02     B =  2.1233D-02
     rms-error for type  5:  V =  3.5651D-02     B =  6.4930D-04
     rms-error for type  6:  V =  1.4785D-02     B =  1.6504D-03
     rms-error for type  7:  V =  7.0211D-03     B =  2.7824D-03
     rms-error for type  8:  V =  1.9067D-02     B =  1.1732D-02
     iter.  17     average:  V =  3.5651D-02     B =  2.1233D-02

     execution time for last iteration        14.189 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  17 ERR 0.357E-01 0.212E-01 EF  0.70149 -0.00008 D  27.538 M   0.0820  -0.0022
     ETOT      -3090.30436653    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.385776     2     2    core     -
          Al     1  13   2  s  1/2      -6.745995     2     4    core     -
          Al     1  13   2  p  1/2      -3.989508
          Al     1  13   2  p  3/2      -3.957181     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623431     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130524     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686847
          Ti     2  22   2  p  3/2     -31.263816     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364780     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681025
          Ti     2  22   3  p  3/2      -1.632927     6    18    core     -

          V      3  23   1  s  1/2    -392.035178     2     2    core     -
          V      3  23   2  s  1/2     -42.987138     2     4    core     -
          V      3  23   2  p  1/2     -36.111987
          V      3  23   2  p  3/2     -35.591660     6    10    core     -
          V      3  23   3  s  1/2      -3.929672     2    12    core     -
          V      3  23   3  p  1/2      -2.073522
          V      3  23   3  p  3/2      -2.012076     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214878     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056106     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744950
          Cr     4  24   2  p  3/2     -40.111308     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487695     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457347
          Cr     4  24   3  p  3/2      -2.380594     6    18    core     -

          Al     5  13   1  s  1/2    -109.413844     2     2    core     -
          Al     5  13   2  s  1/2      -6.766887     2     4    core     -
          Al     5  13   2  p  1/2      -4.010635
          Al     5  13   2  p  3/2      -3.978271     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655185     2     2    core     -
          Ti     6  22   2  s  1/2     -38.165410     2     4    core     -
          Ti     6  22   2  p  1/2     -31.721379
          Ti     6  22   2  p  3/2     -31.298367     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392984     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707247
          Ti     6  22   3  p  3/2      -1.658954     6    18    core     -

          V      7  23   1  s  1/2    -392.063276     2     2    core     -
          V      7  23   2  s  1/2     -43.016650     2     4    core     -
          V      7  23   2  p  1/2     -36.141306
          V      7  23   2  p  3/2     -35.620990     6    10    core     -
          V      7  23   3  s  1/2      -3.955592     2    12    core     -
          V      7  23   3  p  1/2      -2.098129
          V      7  23   3  p  3/2      -2.036533     6    18    core     -

          Cr     8  24   1  s  1/2    -430.230921     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071467     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760323
          Cr     8  24   2  p  3/2     -40.126680     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502815     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471810
          Cr     8  24   3  p  3/2      -2.394979     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38581677      -345271.278    -0.997
   1   1s1/2  1/2  -1   2    -109.38573563       345271.429     0.997
                                                      0.150    -0.000

   1   2s1/2 -1/2  -1  12      -6.74604432       -23338.807    -1.000
   1   2s1/2  1/2  -1   3      -6.74594586        23338.801     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.95724055        -3544.318    -1.000
   1   2p3/2 -1/2  -2   4      -3.95720057        -1185.119    -0.330
   1   2p1/2 -1/2   1   5      -3.98948821        -6002.296     0.330
   1   2p3/2  1/2  -2   3      -3.95716068         1177.804     0.336
   1   2p1/2  1/2   1   3      -3.98952807         6009.596    -0.336
   1   2p3/2  3/2  -2   3      -3.95712090         3544.335     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62344576     -1761358.510    -0.992
   2   1s1/2  1/2  -1   2    -355.62341724      1761358.557     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.13068875      -154136.239    -0.999
   2   2s1/2  1/2  -1   3     -38.13035863       154137.896     0.999
                                                      1.657    -0.000

   2   2p3/2 -3/2  -2  10     -31.26395094       -25847.977    -0.998
   2   2p3/2 -1/2  -2   3     -31.26386088        -8620.653    -0.332
   2   2p1/2 -1/2   1   5     -31.68680254       -45066.487     0.331
   2   2p3/2  1/2  -2   3     -31.26377085         8611.434     0.333
   2   2p1/2  1/2   1   3     -31.68689102        45075.421    -0.332
   2   2p3/2  3/2  -2   3     -31.26368086        25848.258     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36525972       -21224.138    -1.000
   2   3s1/2  1/2  -1   3      -3.36429947        21223.943     1.000
                                                     -0.195     0.000

   2   3p3/2 -3/2  -2  14      -1.63340497        -2966.697    -1.000
   2   3p3/2 -1/2  -2   4      -1.63308203        -1005.927    -0.315
   2   3p1/2 -1/2   1   5      -1.68086952        -5170.660     0.315
   2   3p3/2  1/2  -2   3      -1.63276341          972.814     0.351
   2   3p1/2  1/2   1   3      -1.68118844         5203.802    -0.351
   2   3p3/2  3/2  -2   3      -1.63244893         2966.658     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.498
                                      (S)             1.510
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000880

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03519632     -2023735.949    -0.991
   3   1s1/2  1/2  -1   2    -392.03515896      2023736.132     0.991
                                                      0.184    -0.000

   3   2s1/2 -1/2  -1   7     -42.98763848      -180163.370    -0.998
   3   2s1/2  1/2  -1   3     -42.98663740       180168.696     0.998
                                                      5.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.59206003       -30277.449    -0.998
   3   2p3/2 -1/2  -2   3     -35.59179331       -10105.658    -0.331
   3   2p1/2 -1/2   1   5     -36.11185648       -53004.032     0.330
   3   2p3/2  1/2  -2   3     -35.59152685        10079.667     0.334
   3   2p1/2  1/2   1   3     -36.11211769        53029.112    -0.333
   3   2p3/2  3/2  -2   3     -35.59126067        30278.349     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93097981       -25395.398    -1.000
   3   3s1/2  1/2  -1   3      -3.92836328        25393.924     1.000
                                                     -1.474     0.000

   3   3p3/2 -3/2  -2  14      -2.01336304        -3600.490    -1.000
   3   3p3/2 -1/2  -2   4      -2.01248068        -1245.109    -0.295
   3   3p1/2 -1/2   1   5      -2.07311632        -6278.922     0.295
   3   3p3/2  1/2  -2   4      -2.01162332         1160.283     0.370
   3   3p1/2  1/2   1   4      -2.07397579         6364.066    -0.370
   3   3p3/2  3/2  -2   3      -2.01078897         3600.162     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.014
                                      (S)             4.036
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000897

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21487478     -2312164.620    -0.990
   4   1s1/2  1/2  -1   2    -430.21488026      2312163.383     0.990
                                                     -1.237     0.000

   4   2s1/2 -1/2  -1   7     -48.05219665      -209143.065    -0.998
   4   2s1/2  1/2  -1   3     -48.06001522       209099.301     0.998
                                                    -43.765     0.000

   4   2p3/2 -3/2  -2   9     -40.10825191       -35192.696    -0.998
   4   2p3/2 -1/2  -2   4     -40.11027692       -11636.136    -0.341
   4   2p1/2 -1/2   1   5     -40.74595876       -61977.150     0.340
   4   2p3/2  1/2  -2   3     -40.11231460        11825.890     0.324
   4   2p1/2  1/2   1   3     -40.74396654        61794.899    -0.323
   4   2p3/2  3/2  -2   3     -40.11436520        35185.305     0.998
                                                      0.112     0.000

   4   3s1/2 -1/2  -1  11      -4.47849130       -29945.036    -1.000
   4   3s1/2  1/2  -1   3      -4.49689816        29964.031     1.000
                                                     18.995    -0.000

   4   3p3/2 -3/2  -2  13      -2.37165282        -4284.811    -1.000
   4   3p3/2 -1/2  -2   4      -2.37676003        -1235.229    -0.515
   4   3p1/2 -1/2   1   5      -2.46119537        -7762.795     0.515
   4   3p3/2  1/2  -2   4      -2.38258051         1808.831     0.105
   4   3p1/2  1/2   1   4      -2.45534740         7184.897    -0.105
   4   3p3/2  3/2  -2   3      -2.38953568         4289.116     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -25.887
                                      (S)           -26.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002073

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41388148      -345275.408    -0.997
   5   1s1/2  1/2  -1   2    -109.41380590       345275.527     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76693370       -23354.356    -1.000
   5   2s1/2  1/2  -1   3      -6.76684123        23354.364     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97832676        -3548.029    -1.000
   5   2p3/2 -1/2  -2   4      -3.97828949        -1186.106    -0.330
   5   2p1/2 -1/2   1   5      -4.01061620        -6008.772     0.330
   5   2p3/2  1/2  -2   3      -3.97825230         1179.286     0.336
   5   2p1/2  1/2   1   3      -4.01065336         6015.574    -0.336
   5   2p3/2  3/2  -2   3      -3.97821520         3548.048     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.126
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65519739     -1761355.507    -0.992
   6   1s1/2  1/2  -1   2    -355.65517228      1761355.591     0.992
                                                      0.084    -0.000

   6   2s1/2 -1/2  -1   8     -38.16566596      -154132.869    -0.999
   6   2s1/2  1/2  -1   3     -38.16515436       154135.534     0.999
                                                      2.665    -0.000

   6   2p3/2 -3/2  -2  10     -31.29857380       -25846.908    -0.998
   6   2p3/2 -1/2  -2   3     -31.29843602        -8622.770    -0.332
   6   2p1/2 -1/2   1   5     -31.72131159       -45062.391     0.331
   6   2p3/2  1/2  -2   3     -31.29829834         8608.673     0.334
   6   2p1/2  1/2   1   3     -31.72144678        45076.030    -0.333
   6   2p3/2  3/2  -2   3     -31.29816074        25847.360     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39373599       -21264.977    -1.000
   6   3s1/2  1/2  -1   3      -3.39223298        21264.713     1.000
                                                     -0.264     0.000

   6   3p3/2 -3/2  -2  15      -1.65970152        -2976.194    -1.000
   6   3p3/2 -1/2  -2   4      -1.65919273        -1019.092    -0.305
   6   3p1/2 -1/2   1   5      -1.70700814        -5176.801     0.305
   6   3p3/2  1/2  -2   4      -1.65869455          967.343     0.360
   6   3p1/2  1/2   1   4      -1.70750679         5228.600    -0.360
   6   3p3/2  3/2  -2   3      -1.65820634         2976.131     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.468
                                      (S)             2.486
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001098

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06329205     -2023735.361    -0.991
   7   1s1/2  1/2  -1   2    -392.06325928      2023735.568     0.991
                                                      0.208    -0.000

   7   2s1/2 -1/2  -1   7     -43.01723379      -180160.961    -0.998
   7   2s1/2  1/2  -1   3     -43.01606625       180167.224     0.998
                                                      6.263    -0.000

   7   2p3/2 -3/2  -2   9     -35.62145480       -30276.804    -0.998
   7   2p3/2 -1/2  -2   3     -35.62114483       -10107.583    -0.331
   7   2p1/2 -1/2   1   5     -36.14115431       -53001.001     0.330
   7   2p3/2  1/2  -2   3     -35.62083522        10077.384     0.334
   7   2p1/2  1/2   1   3     -36.14145774        53030.127    -0.333
   7   2p3/2  3/2  -2   3     -35.62052597        30277.862     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95711014       -25424.486    -1.000
   7   3s1/2  1/2  -1   3      -3.95407461        25422.666     1.000
                                                     -1.819     0.000

   7   3p3/2 -3/2  -2  14      -2.03802396        -3607.697    -1.000
   7   3p3/2 -1/2  -2   4      -2.03699753        -1255.069    -0.289
   7   3p1/2 -1/2   1   5      -2.09766327        -6283.465     0.289
   7   3p3/2  1/2  -2   4      -2.03600479         1156.843     0.375
   7   3p1/2  1/2   1   4      -2.09865864         6382.094    -0.375
   7   3p3/2  3/2  -2   3      -2.03504262         3607.283     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.628
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000807

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23089595     -2312167.825    -0.990
   8   1s1/2  1/2  -1   2    -430.23094554      2312165.824     0.990
                                                     -2.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06544918      -209154.353    -0.998
   8   2s1/2  1/2  -1   3     -48.07748616       209087.349     0.998
                                                    -67.004     0.000

   8   2p3/2 -3/2  -2   9     -40.12196632       -35194.710    -0.998
   8   2p3/2 -1/2  -2   4     -40.12507865       -11586.553    -0.346
   8   2p1/2 -1/2   1   5     -40.76189001       -62024.861     0.345
   8   2p3/2  1/2  -2   3     -40.12822097        11879.215     0.319
   8   2p1/2  1/2   1   3     -40.75881725        61743.689    -0.318
   8   2p3/2  3/2  -2   3     -40.13139418        35183.392     0.998
                                                      0.171     0.000

   8   3s1/2 -1/2  -1  11      -4.48866355       -29951.787    -1.000
   8   3s1/2  1/2  -1   3      -4.51696699        29980.338     1.000
                                                     28.551    -0.000

   8   3p3/2 -3/2  -2  13      -2.38121732        -4287.090    -1.000
   8   3p3/2 -1/2  -2   4      -2.38847048        -1191.024    -0.592
   8   3p1/2 -1/2   1   5      -2.47834103        -7814.822     0.591
   8   3p3/2  1/2  -2   4      -2.39715447         2092.097    -0.027
   8   3p1/2  1/2   1   4      -2.46961587         6907.298     0.027
   8   3p3/2  3/2  -2   3      -2.40874276         4293.547     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -40.276
                                      (S)           -40.454
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002486


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341566177
                  INT       -0.0341566177     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007781429
                  INT       -0.0007781429     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000124289
                  INT        0.0000124289     RAT   1.0000000000
 IT   2  charge   DNS       -0.0126612029
                  INT       -0.0126612029     RAT   1.0000000000
 IT   2  spin     DNS       -0.0013040397
                  INT       -0.0013040397     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003243444
                  INT       -0.0003243444     RAT   1.0000000000
 IT   3  charge   DNS        0.0092729697
                  INT        0.0092729697     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048724434
                  INT       -0.0048724434     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000110247
                  INT       -0.0000110247     RAT   1.0000000000
 IT   4  charge   DNS        0.0156982321
                  INT        0.0156982321     RAT   1.0000000000
 IT   4  spin     DNS       -0.0063679921
                  INT       -0.0063679921     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001767772
                  INT        0.0001767772     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339912038
                  INT       -0.0339912038     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007128475
                  INT       -0.0007128475     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000204912
                  INT       -0.0000204912     RAT   1.0000000000
 IT   6  charge   DNS       -0.0563403544
                  INT       -0.0563403544     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035037816
                  INT       -0.0035037816     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000545460
                  INT       -0.0000545460     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559398218
                  INT       -0.0559398218     RAT   1.0000000000
 IT   7  spin     DNS       -0.0051929951
                  INT       -0.0051929951     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000710062
                  INT       -0.0000710062     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440028774
                  INT       -0.0440028774     RAT   1.0000000000
 IT   8  spin     DNS        0.0033697936
                  INT        0.0033697936     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009273301
                  INT       -0.0009273301     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0061941953
 <SCF>:     TOTDOSEF    27.4731893881  TOTDOSEFX   27.4731893881

 <CHRDNS>:  TOTNOS       9.0061941953  DQ           0.0061941953
 <CHRDNS>:  TOTDOS      27.4731893881  TOTDOSX     27.4731893881


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00619420 els.
 E_F CORRECTION     -0.00022546
 NEW FERMI ENERGY    0.70126807


  33 E= 0.7013 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0998   1.0521    0.0022  -0.0013  -0.00000  0.00000    -3.56 s      0.15
  p    1.3747   1.5321   -0.0061  -0.0060   0.00095 -0.00001     0.03 ns     0.00
  d    1.3569   0.3162    0.0449   0.0009  -0.00304 -0.00004    -0.01 cor    0.15
  f    0.3624   0.0596    0.0063   0.0005  -0.00061  0.00002   -0.01
 sum   3.1938   2.9600    0.0473  -0.0059  -0.00270 -0.00003    -3.55 v+c   -3.40
 E_band         1.28708105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633   -0.0003  -0.0016   0.00000  0.00000    -8.01 s      1.51
  p    2.3164   0.6545   -0.1502  -0.0020   0.00080 -0.00007    -0.08 ns    -0.01
  d   17.3461   2.6100   -1.0836  -0.0211   0.07115 -0.00104    -0.15 cor    1.50
  f    0.3607   0.0666    0.0058   0.0004  -0.00038  0.00003   -0.01
 sum  20.1527   3.8944   -1.2283  -0.0243   0.07157 -0.00109    -8.24 v+c   -6.75
 E_band         2.23500977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1251   0.6067    0.0001  -0.0019  -0.00000  0.00000    -9.68 s      4.04
  p    2.1354   0.7208   -0.1221  -0.0031   0.00103 -0.00006    -0.03 ns    -0.02
  d   15.9350   3.5938   -0.5946  -0.0536   0.05921  0.00028     0.26 cor    4.01
  f    0.3492   0.0633    0.0057   0.0004  -0.00041  0.00003   -0.01
 sum  18.5447   4.9847   -0.7109  -0.0583   0.05984  0.00025    -9.45 v+c   -5.44
 E_band         2.88261042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6413   -0.0003   0.0011  -0.00000 -0.00000     8.58 s    -26.01
  p    2.0668   0.7646   -0.1194   0.0014   0.00125 -0.00009    -0.12 ns     0.12
  d   13.8143   4.5947   -1.0637   0.1479   0.09246 -0.00141    -1.13 cor  -25.89
  f    0.3376   0.0605    0.0063   0.0005  -0.00037  0.00003   -0.01
 sum  16.3430   6.0611   -1.1771   0.1509   0.09333 -0.00148     7.33 v+c  -18.56
 E_band         3.50895869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2457   1.0374    0.0136  -0.0013  -0.00000  0.00000    -3.51 s      0.13
  p    1.3076   1.5385   -0.0007  -0.0052   0.00008  0.00000     0.02 ns     0.00
  d    1.7639   0.3790   -0.0814   0.0005  -0.00369 -0.00015    -0.01 cor    0.13
  f    0.2972   0.0634   -0.0112   0.0003  -0.00110 -0.00001   -0.00
 sum   3.6144   3.0183   -0.0798  -0.0058  -0.00471 -0.00016    -3.50 v+c   -3.38
 E_band         1.26054571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1978   0.5499    0.0057  -0.0014  -0.00000  0.00000    -6.50 s      2.49
  p    1.6850   0.7345   -0.0777  -0.0023   0.00012 -0.00002     0.00 ns    -0.02
  d   10.7432   2.5899   -0.0755  -0.0278   0.00112 -0.00037    -0.00 cor    2.47
  f    0.3248   0.0693   -0.0117   0.0003  -0.00115 -0.00001   -0.00
 sum  12.9508   3.9436   -0.1592  -0.0312   0.00009 -0.00039    -6.51 v+c   -4.04
 E_band         2.15687064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2020   0.5902    0.0064  -0.0016  -0.00000  0.00000    -8.01 s      4.65
  p    1.6137   0.7913   -0.0653  -0.0030   0.00010 -0.00001     0.02 ns    -0.02
  d   15.9930   3.5855    0.2015  -0.0558  -0.01081  0.00010     0.21 cor    4.63
  f    0.3117   0.0662   -0.0115   0.0002  -0.00112 -0.00001   -0.00
 sum  18.1205   5.0332    0.1311  -0.0602  -0.01183  0.00008    -7.78 v+c   -3.16
 E_band         2.79841080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7013 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2087   0.6188    0.0066   0.0030  -0.00000 -0.00000    17.97 s    -40.45
  p    1.6060   0.8228   -0.0683   0.0038   0.00022 -0.00006    -0.11 ns     0.18
  d   21.8318   4.6083    1.6072   0.3548   0.11003 -0.00617    -3.89 cor  -40.28
  f    0.2994   0.0633   -0.0104   0.0004  -0.00107 -0.00000   -0.01
 sum  23.9458   6.1132    1.5351   0.3620   0.10918 -0.00623    13.95 v+c  -26.33
 E_band         3.44960994 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4732   9.0000             0.0753           -0.00199
 E_band         4.88242761 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960031145346196     
 <SCF>:   QEL    21.894394220026978     
 <SCF>:   QEL    22.984654191638128     
 <SCF>:   QEL    24.061143259714271     
 <SCF>:   QEL    13.018341846465038     
 <SCF>:   QEL    21.943601578412796     
 <SCF>:   QEL    23.033236250162933     
 <SCF>:   QEL    24.113178705368853     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96003  -0.03997  -0.00000    1  -0.01052   0.00737
       2   721  22  21.89439  -0.10561  -0.00000    1  -0.01052   0.00737
       3   721  23  22.98465  -0.01535  -0.00000    1  -0.01052   0.00737
       4   721  24  24.06114   0.06114   0.00000    1  -0.01052   0.00737
       5   721  13  13.01834   0.01834  -0.00000    2   0.01052  -0.00737
       6   721  22  21.94360  -0.05640   0.00000    2   0.01052  -0.00737
       7   721  23  23.03324   0.03324  -0.00000    2   0.01052  -0.00737
       8   721  24  24.11318   0.11318   0.00000    2   0.01052  -0.00737

     total energy       -3090.30442185

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751074
 *******************************************************************************

     rms-error for type  1:  V =  1.4755D-02     B =  1.7850D-04
     rms-error for type  2:  V =  3.9240D-03     B =  1.6340D-03
     rms-error for type  3:  V =  1.8267D-02     B =  2.5527D-03
     rms-error for type  4:  V =  1.6612D-02     B =  1.8581D-02
     rms-error for type  5:  V =  1.4914D-02     B =  6.1373D-04
     rms-error for type  6:  V =  3.4497D-03     B =  1.0003D-03
     rms-error for type  7:  V =  7.0167D-03     B =  1.8669D-03
     rms-error for type  8:  V =  9.8522D-03     B =  9.8726D-03
     iter.  18     average:  V =  1.8267D-02     B =  1.8581D-02

     execution time for last iteration        14.185 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  18 ERR 0.183E-01 0.186E-01 EF  0.70127 -0.00023 D  27.473 M   0.0753  -0.0020
     ETOT      -3090.30442185    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.385969     2     2    core     -
          Al     1  13   2  s  1/2      -6.746796     2     4    core     -
          Al     1  13   2  p  1/2      -3.990244
          Al     1  13   2  p  3/2      -3.957917     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622288     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130029     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686269
          Ti     2  22   2  p  3/2     -31.263243     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364823     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681068
          Ti     2  22   3  p  3/2      -1.632972     6    18    core     -

          V      3  23   1  s  1/2    -392.033638     2     2    core     -
          V      3  23   2  s  1/2     -42.986336     2     4    core     -
          V      3  23   2  p  1/2     -36.111085
          V      3  23   2  p  3/2     -35.590765     6    10    core     -
          V      3  23   3  s  1/2      -3.929667     2    12    core     -
          V      3  23   3  p  1/2      -2.073529
          V      3  23   3  p  3/2      -2.012088     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212102     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054476     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743159
          Cr     4  24   2  p  3/2     -40.109530     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457346
          Cr     4  24   3  p  3/2      -2.380602     6    18    core     -

          Al     5  13   1  s  1/2    -109.413796     2     2    core     -
          Al     5  13   2  s  1/2      -6.767438     2     4    core     -
          Al     5  13   2  p  1/2      -4.011121
          Al     5  13   2  p  3/2      -3.978758     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654224     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164997     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720894
          Ti     6  22   2  p  3/2     -31.297887     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393018     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707279
          Ti     6  22   3  p  3/2      -1.658987     6    18    core     -

          V      7  23   1  s  1/2    -392.062089     2     2    core     -
          V      7  23   2  s  1/2     -43.016046     2     4    core     -
          V      7  23   2  p  1/2     -36.140622
          V      7  23   2  p  3/2     -35.620312     6    10    core     -
          V      7  23   3  s  1/2      -3.955594     2    12    core     -
          V      7  23   3  p  1/2      -2.098137
          V      7  23   3  p  3/2      -2.036545     6    18    core     -

          Cr     8  24   1  s  1/2    -430.228599     2     2    core     -
          Cr     8  24   2  s  1/2     -48.070131     2     4    core     -
          Cr     8  24   2  p  1/2     -40.758848
          Cr     8  24   2  p  3/2     -40.125216     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502831     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471839
          Cr     8  24   3  p  3/2      -2.395015     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38600923      -345271.160    -0.997
   1   1s1/2  1/2  -1   2    -109.38592823       345271.311     0.997
                                                      0.151    -0.000

   1   2s1/2 -1/2  -1  12      -6.74684497       -23338.467    -1.000
   1   2s1/2  1/2  -1   3      -6.74674674        23338.462     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.95797700        -3544.227    -1.000
   1   2p3/2 -1/2  -2   4      -3.95793709        -1185.082    -0.330
   1   2p1/2 -1/2   1   5      -3.99022381        -6002.147     0.330
   1   2p3/2  1/2  -2   3      -3.95789728         1177.780     0.336
   1   2p1/2  1/2   1   3      -3.99026360         6009.433    -0.336
   1   2p3/2  3/2  -2   3      -3.95785757         3544.243     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.146
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62230194     -1761357.835    -0.992
   2   1s1/2  1/2  -1   2    -355.62227354      1761357.883     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.13019956      -154134.920    -0.999
   2   2s1/2  1/2  -1   3     -38.12985862       154136.637     0.999
                                                      1.717    -0.000

   2   2p3/2 -3/2  -2  10     -31.26338247       -25847.673    -0.998
   2   2p3/2 -1/2  -2   3     -31.26328957        -8620.699    -0.332
   2   2p1/2 -1/2   1   5     -31.68622297       -45065.829     0.331
   2   2p3/2  1/2  -2   3     -31.26319670         8611.189     0.333
   2   2p1/2  1/2   1   3     -31.68631424        45075.044    -0.333
   2   2p3/2  3/2  -2   3     -31.26310387        25847.965     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531964       -21223.588    -1.000
   2   3s1/2  1/2  -1   3      -3.36432707        21223.389     1.000
                                                     -0.199     0.000

   2   3p3/2 -3/2  -2  14      -1.63346582        -2966.608    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313189        -1006.487    -0.315
   2   3p1/2 -1/2   1   5      -1.68090772        -5169.912     0.315
   2   3p3/2  1/2  -2   3      -1.63280257          972.261     0.351
   2   3p1/2  1/2   1   3      -1.68123735         5204.168    -0.351
   2   3p3/2  3/2  -2   3      -1.63247767         2966.568     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.554
                                      (S)             1.567
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000908

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03365694     -2023735.174    -0.991
   3   1s1/2  1/2  -1   2    -392.03361970      2023735.363     0.991
                                                      0.188    -0.000

   3   2s1/2 -1/2  -1   7     -42.98685420      -180161.613    -0.998
   3   2s1/2  1/2  -1   3     -42.98581801       180167.134     0.998
                                                      5.521    -0.000

   3   2p3/2 -3/2  -2   9     -35.59117858       -30277.062    -0.998
   3   2p3/2 -1/2  -2   3     -35.59090266       -10105.984    -0.331
   3   2p1/2 -1/2   1   5     -36.11094971       -53002.955     0.330
   3   2p3/2  1/2  -2   3     -35.59062703        10079.098     0.334
   3   2p1/2  1/2   1   3     -36.11121990        53028.896    -0.333
   3   2p3/2  3/2  -2   3     -35.59035168        30277.995     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93102096       -25394.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92831371        25392.629     1.000
                                                     -1.536     0.000

   3   3p3/2 -3/2  -2  14      -2.01341894        -3600.264    -1.000
   3   3p3/2 -1/2  -2   4      -2.01250527        -1246.677    -0.294
   3   3p1/2 -1/2   1   5      -2.07311059        -6276.857     0.294
   3   3p3/2  1/2  -2   4      -2.01161841         1158.922     0.371
   3   3p1/2  1/2   1   4      -2.07399966         6364.944    -0.371
   3   3p3/2  3/2  -2   3      -2.01075613         3599.921     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.150
                                      (S)             4.173
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000925

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21210149     -2312163.155    -0.990
   4   1s1/2  1/2  -1   1    -430.21210270      2312161.983     0.990
                                                     -1.172     0.000

   4   2s1/2 -1/2  -1   7     -48.05073757      -209139.134    -0.998
   4   2s1/2  1/2  -1   3     -48.05821534       209097.241     0.998
                                                    -41.893     0.000

   4   2p3/2 -3/2  -2   9     -40.10660762       -35191.904    -0.998
   4   2p3/2 -1/2  -2   4     -40.10854434       -11639.971    -0.341
   4   2p1/2 -1/2   1   5     -40.74412300       -61972.163     0.340
   4   2p3/2  1/2  -2   3     -40.11049266        11821.401     0.325
   4   2p1/2  1/2   1   3     -40.74221821        61797.915    -0.323
   4   2p3/2  3/2  -2   3     -40.11245277        35184.829     0.998
                                                      0.107     0.000

   4   3s1/2 -1/2  -1  11      -4.47887806       -29942.596    -1.000
   4   3s1/2  1/2  -1   3      -4.49646928        29960.895     1.000
                                                     18.299    -0.000

   4   3p3/2 -3/2  -2  13      -2.37205932        -4284.377    -1.000
   4   3p3/2 -1/2  -2   4      -2.37697206        -1240.386    -0.508
   4   3p1/2 -1/2   1   5      -2.46098960        -7756.479     0.508
   4   3p3/2  1/2  -2   4      -2.38254457         1787.577     0.116
   4   3p1/2  1/2   1   4      -2.45539064         7205.148    -0.116
   4   3p3/2  3/2  -2   3      -2.38914546         4288.524     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -24.652
                                      (S)           -24.766
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001975

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41383359      -345275.313    -0.997
   5   1s1/2  1/2  -1   2    -109.41375853       345275.432     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76748413       -23353.992    -1.000
   5   2s1/2  1/2  -1   3      -6.76739222        23354.001     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97881350        -3547.934    -1.000
   5   2p3/2 -1/2  -2   4      -3.97877643        -1186.056    -0.330
   5   2p1/2 -1/2   1   5      -4.01110231        -6008.627     0.330
   5   2p3/2  1/2  -2   3      -3.97873945         1179.273     0.336
   5   2p1/2  1/2   1   3      -4.01113926         6015.392    -0.336
   5   2p3/2  3/2  -2   3      -3.97870255         3547.952     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65423648     -1761354.987    -0.992
   6   1s1/2  1/2  -1   2    -355.65421164      1761355.072     0.992
                                                      0.085    -0.000

   6   2s1/2 -1/2  -1   8     -38.16525626      -154131.778    -0.999
   6   2s1/2  1/2  -1   3     -38.16473779       154134.483     0.999
                                                      2.705    -0.000

   6   2p3/2 -3/2  -2  10     -31.29809641       -25846.653    -0.998
   6   2p3/2 -1/2  -2   3     -31.29795685        -8622.777    -0.332
   6   2p1/2 -1/2   1   5     -31.72082607       -45061.867     0.331
   6   2p3/2  1/2  -2   3     -31.29781739         8608.498     0.334
   6   2p1/2  1/2   1   3     -31.72096300        45075.682    -0.333
   6   2p3/2  3/2  -2   3     -31.29767801        25847.112     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39377997       -21264.510    -1.000
   6   3s1/2  1/2  -1   3      -3.39225652        21264.241     1.000
                                                     -0.269     0.000

   6   3p3/2 -3/2  -2  15      -1.65974518        -2976.121    -1.000
   6   3p3/2 -1/2  -2   4      -1.65922934        -1019.452    -0.305
   6   3p1/2 -1/2   1   5      -1.70703729        -5176.286     0.305
   6   3p3/2  1/2  -2   4      -1.65872440          966.999     0.361
   6   3p1/2  1/2   1   4      -1.70754271         5228.790    -0.361
   6   3p3/2  3/2  -2   3      -1.65822970         2976.057     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.503
                                      (S)             2.521
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001114

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06210482     -2023734.799    -0.991
   7   1s1/2  1/2  -1   2    -392.06207239      2023735.010     0.991
                                                      0.211    -0.000

   7   2s1/2 -1/2  -1   7     -43.01664430      -180159.602    -0.998
   7   2s1/2  1/2  -1   3     -43.01544808       180166.027     0.998
                                                      6.424    -0.000

   7   2p3/2 -3/2  -2   9     -35.62078758       -30276.499    -0.998
   7   2p3/2 -1/2  -2   3     -35.62047012       -10107.852    -0.331
   7   2p1/2 -1/2   1   5     -36.14046668       -53000.144     0.330
   7   2p3/2  1/2  -2   3     -35.62015304        10076.925     0.334
   7   2p1/2  1/2   1   3     -36.14077742        53029.971    -0.333
   7   2p3/2  3/2  -2   3     -35.61983633        30277.585     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95714813       -25423.551    -1.000
   7   3s1/2  1/2  -1   3      -3.95403888        25421.675     1.000
                                                     -1.875     0.000

   7   3p3/2 -3/2  -2  14      -2.03807138        -3607.529    -1.000
   7   3p3/2 -1/2  -2   4      -2.03701935        -1256.368    -0.288
   7   3p1/2 -1/2   1   5      -2.09766118        -6281.794     0.288
   7   3p3/2  1/2  -2   4      -2.03600269         1155.766     0.376
   7   3p1/2  1/2   1   4      -2.09868054         6382.812    -0.376
   7   3p3/2  3/2  -2   3      -2.03501805         3607.103     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.736
                                      (S)             4.760
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000826

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22857592     -2312166.592    -0.990
   8   1s1/2  1/2  -1   2    -430.22862246      2312164.622     0.990
                                                     -1.970     0.000

   8   2s1/2 -1/2  -1   7     -48.06418096      -209151.446    -0.998
   8   2s1/2  1/2  -1   3     -48.07608289       209085.168     0.998
                                                    -66.278     0.000

   8   2p3/2 -3/2  -2   9     -40.12055605       -35194.107    -0.998
   8   2p3/2 -1/2  -2   4     -40.12363343       -11587.960    -0.345
   8   2p1/2 -1/2   1   5     -40.76039741       -62022.395     0.344
   8   2p3/2  1/2  -2   3     -40.12674014        11877.303     0.320
   8   2p1/2  1/2   1   3     -40.75735952        61744.417    -0.319
   8   2p3/2  3/2  -2   3     -40.12987703        35182.912     0.998
                                                      0.170     0.000

   8   3s1/2 -1/2  -1  11      -4.48884588       -29949.620    -1.000
   8   3s1/2  1/2  -1   3      -4.51681743        29977.972     1.000
                                                     28.352    -0.000

   8   3p3/2 -3/2  -2  13      -2.38141687        -4286.705    -1.000
   8   3p3/2 -1/2  -2   4      -2.38860307        -1191.913    -0.589
   8   3p1/2 -1/2   1   5      -2.47827320        -7813.050     0.589
   8   3p3/2  1/2  -2   4      -2.39719460         2081.673    -0.023
   8   3p1/2  1/2   1   4      -2.46964080         6916.883     0.023
   8   3p3/2  3/2  -2   3      -2.40861569         4293.117     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -39.721
                                      (S)           -39.896
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002453


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340934961
                  INT       -0.0340934961     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007506732
                  INT       -0.0007506732     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000119937
                  INT        0.0000119937     RAT   1.0000000000
 IT   2  charge   DNS       -0.0128676929
                  INT       -0.0128676929     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012802589
                  INT       -0.0012802589     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003176867
                  INT       -0.0003176867     RAT   1.0000000000
 IT   3  charge   DNS        0.0093656852
                  INT        0.0093656852     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048047706
                  INT       -0.0048047706     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000104243
                  INT       -0.0000104243     RAT   1.0000000000
 IT   4  charge   DNS        0.0159753448
                  INT        0.0159753448     RAT   1.0000000000
 IT   4  spin     DNS       -0.0062040462
                  INT       -0.0062040462     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001691656
                  INT        0.0001691656     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339477064
                  INT       -0.0339477064     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006897194
                  INT       -0.0006897194     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000196211
                  INT       -0.0000196211     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561850987
                  INT       -0.0561850987     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033900195
                  INT       -0.0033900195     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000514596
                  INT       -0.0000514596     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557156928
                  INT       -0.0557156928     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050155381
                  INT       -0.0050155381     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000665192
                  INT       -0.0000665192     RAT   1.0000000000
 IT   8  charge   DNS       -0.0437906747
                  INT       -0.0437906747     RAT   1.0000000000
 IT   8  spin     DNS        0.0034717880
                  INT        0.0034717880     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009060338
                  INT       -0.0009060338     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0014815981
 <SCF>:     TOTDOSEF    27.5124633676  TOTDOSEFX   27.5124633676

 <CHRDNS>:  TOTNOS       9.0014815981  DQ           0.0014815981
 <CHRDNS>:  TOTDOS      27.5124633676  TOTDOSX     27.5124633676


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00148160 els.
 E_F CORRECTION     -0.00005385
 NEW FERMI ENERGY    0.70121422


  33 E= 0.7012 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1000   1.0522    0.0022  -0.0013  -0.00000  0.00000    -3.45 s      0.15
  p    1.3796   1.5323   -0.0050  -0.0058   0.00094 -0.00001     0.03 ns     0.00
  d    1.3549   0.3162    0.0438   0.0009  -0.00298 -0.00004    -0.01 cor    0.15
  f    0.3622   0.0596    0.0062   0.0005  -0.00060  0.00002   -0.01
 sum   3.1967   2.9604    0.0472  -0.0057  -0.00264 -0.00003    -3.44 v+c   -3.30
 E_band         1.28704017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1299   0.5633   -0.0002  -0.0016   0.00000  0.00000    -7.84 s      1.57
  p    2.3302   0.6543   -0.1449  -0.0020   0.00077 -0.00007    -0.07 ns    -0.01
  d   17.4194   2.6097   -1.0628  -0.0213   0.06919 -0.00100    -0.14 cor    1.55
  f    0.3606   0.0666    0.0057   0.0004  -0.00037  0.00003   -0.01
 sum  20.2402   3.8940   -1.2022  -0.0245   0.06959 -0.00105    -8.06 v+c   -6.51
 E_band         2.23459398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1256   0.6067    0.0002  -0.0019  -0.00000  0.00000    -9.55 s      4.17
  p    2.1478   0.7207   -0.1174  -0.0031   0.00100 -0.00006    -0.03 ns    -0.02
  d   16.0149   3.5940   -0.5742  -0.0541   0.05712  0.00031     0.27 cor    4.15
  f    0.3490   0.0633    0.0056   0.0004  -0.00040  0.00002   -0.01
 sum  18.6374   4.9847   -0.6858  -0.0587   0.05772  0.00028    -9.32 v+c   -5.17
 E_band         2.88243121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6413   -0.0002   0.0010  -0.00000 -0.00000     8.02 s    -24.77
  p    2.0788   0.7645   -0.1148   0.0012   0.00121 -0.00009    -0.12 ns     0.11
  d   13.8581   4.5952   -1.0231   0.1402   0.08925 -0.00134    -1.07 cor  -24.65
  f    0.3374   0.0605    0.0062   0.0005  -0.00036  0.00003   -0.01
 sum  16.3991   6.0616   -1.1320   0.1429   0.09010 -0.00141     6.83 v+c  -17.82
 E_band         3.50899731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2453   1.0374    0.0133  -0.0012  -0.00000  0.00000    -3.33 s      0.13
  p    1.3117   1.5383    0.0001  -0.0050   0.00007  0.00000     0.02 ns     0.00
  d    1.7679   0.3789   -0.0786   0.0003  -0.00352 -0.00015    -0.01 cor    0.13
  f    0.2980   0.0634   -0.0108   0.0002  -0.00106 -0.00001   -0.00
 sum   3.6230   3.0180   -0.0761  -0.0057  -0.00451 -0.00015    -3.32 v+c   -3.19
 E_band         1.26030706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1979   0.5499    0.0057  -0.0013  -0.00000  0.00000    -6.34 s      2.52
  p    1.6934   0.7345   -0.0743  -0.0023   0.00011 -0.00001     0.00 ns    -0.02
  d   10.7497   2.5896   -0.0674  -0.0273   0.00091 -0.00034     0.00 cor    2.50
  f    0.3257   0.0693   -0.0113   0.0002  -0.00111 -0.00001   -0.00
 sum  12.9666   3.9432   -0.1473  -0.0307  -0.00009 -0.00037    -6.33 v+c   -3.83
 E_band         2.15647957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2021   0.5902    0.0063  -0.0016  -0.00000  0.00000    -7.86 s      4.76
  p    1.6215   0.7913   -0.0622  -0.0030   0.00009 -0.00001     0.02 ns    -0.02
  d   15.9840   3.5852    0.1997  -0.0553  -0.01077  0.00012     0.21 cor    4.74
  f    0.3126   0.0662   -0.0111   0.0002  -0.00107 -0.00001   -0.00
 sum  18.1201   5.0329    0.1327  -0.0597  -0.01175  0.00011    -7.63 v+c   -2.90
 E_band         2.79795447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2087   0.6187    0.0065   0.0030  -0.00000 -0.00000    17.83 s    -39.90
  p    1.6137   0.8227   -0.0653   0.0037   0.00021 -0.00006    -0.11 ns     0.17
  d   21.7892   4.6084    1.5680   0.3517   0.10831 -0.00608    -3.85 cor  -39.72
  f    0.3002   0.0633   -0.0101   0.0004  -0.00103 -0.00000   -0.01
 sum  23.9118   6.1131    1.4991   0.3587   0.10749 -0.00614    13.87 v+c  -25.86
 E_band         3.44932378 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.5125   9.0000             0.0727           -0.00192
 E_band         4.88197920 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960383147707544     
 <SCF>:   QEL    21.893957501334924     
 <SCF>:   QEL    22.984744857455283     
 <SCF>:   QEL    24.061578590280966     
 <SCF>:   QEL    13.017952232221484     
 <SCF>:   QEL    21.943229551243061     
 <SCF>:   QEL    23.032908191645678     
 <SCF>:   QEL    24.113142829258940     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96038  -0.03962  -0.00000    1  -0.01024   0.00717
       2   721  22  21.89396  -0.10604   0.00000    1  -0.01024   0.00717
       3   721  23  22.98474  -0.01526   0.00000    1  -0.01024   0.00717
       4   721  24  24.06158   0.06158   0.00000    1  -0.01024   0.00717
       5   721  13  13.01795   0.01795  -0.00000    2   0.01024  -0.00717
       6   721  22  21.94323  -0.05677  -0.00000    2   0.01024  -0.00717
       7   721  23  23.03291   0.03291  -0.00000    2   0.01024  -0.00717
       8   721  24  24.11314   0.11314  -0.00000    2   0.01024  -0.00717

     total energy       -3090.30443141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751066
 *******************************************************************************

     rms-error for type  1:  V =  1.4099D-02     B =  2.7745D-04
     rms-error for type  2:  V =  5.5917D-03     B =  1.5170D-03
     rms-error for type  3:  V =  1.8929D-02     B =  2.3316D-03
     rms-error for type  4:  V =  1.3596D-02     B =  1.7595D-02
     rms-error for type  5:  V =  1.1878D-02     B =  6.0857D-04
     rms-error for type  6:  V =  2.9802D-03     B =  7.8107D-04
     rms-error for type  7:  V =  7.1301D-03     B =  1.5299D-03
     rms-error for type  8:  V =  1.1242D-02     B =  9.2056D-03
     iter.  19     average:  V =  1.8929D-02     B =  1.7595D-02

     execution time for last iteration        14.192 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  19 ERR 0.189E-01 0.176E-01 EF  0.70121 -0.00005 D  27.512 M   0.0727  -0.0019
     ETOT      -3090.30443141    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386348     2     2    core     -
          Al     1  13   2  s  1/2      -6.748353     2     4    core     -
          Al     1  13   2  p  1/2      -3.991674
          Al     1  13   2  p  3/2      -3.959349     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620316     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129287     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685368
          Ti     2  22   2  p  3/2     -31.262353     6    10    core     -
          Ti     2  22   3  s  1/2      -3.365061     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681299
          Ti     2  22   3  p  3/2      -1.633205     6    18    core     -

          V      3  23   1  s  1/2    -392.030872     2     2    core     -
          V      3  23   2  s  1/2     -42.984958     2     4    core     -
          V      3  23   2  p  1/2     -36.109518
          V      3  23   2  p  3/2     -35.589212     6    10    core     -
          V      3  23   3  s  1/2      -3.929752     2    12    core     -
          V      3  23   3  p  1/2      -2.073632
          V      3  23   3  p  3/2      -2.012197     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206980     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051515     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739893
          Cr     4  24   2  p  3/2     -40.106288     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487716     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457421
          Cr     4  24   3  p  3/2      -2.380694     6    18    core     -

          Al     5  13   1  s  1/2    -109.413942     2     2    core     -
          Al     5  13   2  s  1/2      -6.768707     2     4    core     -
          Al     5  13   2  p  1/2      -4.012265
          Al     5  13   2  p  3/2      -3.979904     6    10    core     -

          Ti     6  22   1  s  1/2    -355.652568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720142
          Ti     6  22   2  p  3/2     -31.297143     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707454
          Ti     6  22   3  p  3/2      -1.659164     6    18    core     -

          V      7  23   1  s  1/2    -392.060037     2     2    core     -
          V      7  23   2  s  1/2     -43.015093     2     4    core     -
          V      7  23   2  p  1/2     -36.139518
          V      7  23   2  p  3/2     -35.619219     6    10    core     -
          V      7  23   3  s  1/2      -3.955720     2    12    core     -
          V      7  23   3  p  1/2      -2.098271
          V      7  23   3  p  3/2      -2.036683     6    18    core     -

          Cr     8  24   1  s  1/2    -430.224366     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067761     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756216
          Cr     8  24   2  p  3/2     -40.122604     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502971     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471995
          Cr     8  24   3  p  3/2      -2.395185     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638785      -345270.945    -0.997
   1   1s1/2  1/2  -1   2    -109.38630738       345271.095     0.997
                                                      0.151    -0.000

   1   2s1/2 -1/2  -1  12      -6.74840197       -23337.811    -1.000
   1   2s1/2  1/2  -1   3      -6.74830452        23337.806     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.95940875        -3544.051    -1.000
   1   2p3/2 -1/2  -2   4      -3.95936911        -1184.998    -0.330
   1   2p1/2 -1/2   1   5      -3.99165417        -6001.869     0.330
   1   2p3/2  1/2  -2   3      -3.95932957         1177.746     0.336
   1   2p1/2  1/2   1   3      -3.99169369         6009.106    -0.336
   1   2p3/2  3/2  -2   3      -3.95929013         3544.067     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.146
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62033030     -1761356.561    -0.992
   2   1s1/2  1/2  -1   2    -355.62030214      1761356.613     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12946858      -154132.442    -0.999
   2   2s1/2  1/2  -1   3     -38.12910569       154134.281     0.999
                                                      1.839    -0.000

   2   2p3/2 -3/2  -2  10     -31.26250133       -25847.101    -0.998
   2   2p3/2 -1/2  -2   3     -31.26240266        -8620.807    -0.332
   2   2p1/2 -1/2   1   5     -31.68532007       -45064.569     0.331
   2   2p3/2  1/2  -2   3     -31.26230402         8610.707     0.333
   2   2p1/2  1/2   1   3     -31.68541699        45074.354    -0.333
   2   2p3/2  3/2  -2   3     -31.26220543        25847.412     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36559032       -21222.700    -1.000
   2   3s1/2  1/2  -1   3      -3.36453217        21222.491     1.000
                                                     -0.209     0.000

   2   3p3/2 -3/2  -2  14      -1.63373173        -2966.478    -1.000
   2   3p3/2 -1/2  -2   4      -1.63337545        -1007.642    -0.314
   2   3p1/2 -1/2   1   5      -1.68112851        -5168.473     0.313
   2   3p3/2  1/2  -2   3      -1.63302442          971.157     0.352
   2   3p1/2  1/2   1   3      -1.68147989         5204.990    -0.352
   2   3p3/2  3/2  -2   3      -1.63267839         2966.435     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.668
                                      (S)             1.682
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000965

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03089061     -2023733.725    -0.991
   3   1s1/2  1/2  -1   2    -392.03085369      2023733.922     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98551202      -180158.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98440495       180164.234     0.998
                                                      5.915    -0.000

   3   2p3/2 -3/2  -2   9     -35.58965310       -30276.332    -0.998
   3   2p3/2 -1/2  -2   3     -35.58935861       -10106.660    -0.331
   3   2p1/2 -1/2   1   5     -36.10937411       -53000.873     0.330
   3   2p3/2  1/2  -2   3     -35.58906445        10077.966     0.334
   3   2p1/2  1/2   1   3     -36.10966245        53028.554    -0.333
   3   2p3/2  3/2  -2   3     -35.58877061        30277.332     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93119758       -25391.995    -1.000
   3   3s1/2  1/2  -1   3      -3.92830705        25390.333     1.000
                                                     -1.662     0.000

   3   3p3/2 -3/2  -2  14      -2.01361796        -3599.873    -1.000
   3   3p3/2 -1/2  -2   4      -2.01264089        -1249.886    -0.291
   3   3p1/2 -1/2   1   5      -2.07318648        -6272.782     0.291
   3   3p3/2  1/2  -2   4      -2.01169444         1156.213     0.373
   3   3p1/2  1/2   1   4      -2.07413532         6366.816    -0.373
   3   3p3/2  3/2  -2   3      -2.01077591         3599.501     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.426
                                      (S)             4.451
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000981

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20698336     -2312160.384    -0.990
   4   1s1/2  1/2  -1   2    -430.20697618      2312159.344     0.990
                                                     -1.039     0.000

   4   2s1/2 -1/2  -1   7     -48.04812727      -209131.579    -0.998
   4   2s1/2  1/2  -1   3     -48.05490292       209093.545     0.998
                                                    -38.034     0.000

   4   2p3/2 -3/2  -2   9     -40.10364200       -35190.386    -0.998
   4   2p3/2 -1/2  -2   4     -40.10539674       -11647.924    -0.340
   4   2p1/2 -1/2   1   5     -40.74076544       -61962.073     0.339
   4   2p3/2  1/2  -2   3     -40.10716098        11812.210     0.325
   4   2p1/2  1/2   1   3     -40.73904071        61804.306    -0.324
   4   2p3/2  3/2  -2   3     -40.10893490        35183.963     0.998
                                                      0.097     0.000

   4   3s1/2 -1/2  -1  11      -4.47975993       -29938.219    -1.000
   4   3s1/2  1/2  -1   3      -4.49567277        29955.071     1.000
                                                     16.852    -0.000

   4   3p3/2 -3/2  -2  13      -2.37297082        -4283.613    -1.000
   4   3p3/2 -1/2  -2   4      -2.37747469        -1251.886    -0.493
   4   3p1/2 -1/2   1   5      -2.46065273        -7742.856     0.493
   4   3p3/2  1/2  -2   4      -2.38253245         1745.063     0.138
   4   3p1/2  1/2   1   4      -2.45557063         7245.864    -0.138
   4   3p3/2  3/2  -2   3      -2.38841799         4287.432     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -22.120
                                      (S)           -22.222
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001770

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41397930      -345275.164    -0.997
   5   1s1/2  1/2  -1   2    -109.41390559       345275.283     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.76875203       -23353.349    -1.000
   5   2s1/2  1/2  -1   3      -6.76866163        23353.360     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97995900        -3547.763    -1.000
   5   2p3/2 -1/2  -2   4      -3.97992248        -1185.948    -0.330
   5   2p1/2 -1/2   1   5      -4.01224704        -6008.385     0.330
   5   2p3/2  1/2  -2   3      -3.97988605         1179.266     0.336
   5   2p1/2  1/2   1   3      -4.01228344         6015.049    -0.336
   5   2p3/2  3/2  -2   3      -3.97984970         3547.782     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65258056     -1761354.008    -0.992
   6   1s1/2  1/2  -1   2    -355.65255632      1761354.094     0.992
                                                      0.086    -0.000

   6   2s1/2 -1/2  -1   8     -38.16464533      -154129.739    -0.999
   6   2s1/2  1/2  -1   3     -38.16411466       154132.516     0.999
                                                      2.776    -0.000

   6   2p3/2 -3/2  -2  10     -31.29735738       -25846.174    -0.998
   6   2p3/2 -1/2  -2   3     -31.29721466        -8622.781    -0.332
   6   2p1/2 -1/2   1   5     -31.72007210       -45060.891     0.331
   6   2p3/2  1/2  -2   3     -31.29707204         8608.180     0.334
   6   2p1/2  1/2   1   3     -31.72021212        45075.017    -0.333
   6   2p3/2  3/2  -2   3     -31.29692951        25846.645     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39398243       -21263.801    -1.000
   6   3s1/2  1/2  -1   3      -3.39242247        21263.523     1.000
                                                     -0.278     0.000

   6   3p3/2 -3/2  -2  15      -1.65993983        -2976.025    -1.000
   6   3p3/2 -1/2  -2   4      -1.65941137        -1020.106    -0.304
   6   3p1/2 -1/2   1   5      -1.70720657        -5175.421     0.304
   6   3p3/2  1/2  -2   4      -1.65889435          966.396     0.361
   6   3p1/2  1/2   1   4      -1.70772408         5229.184    -0.361
   6   3p3/2  3/2  -2   3      -1.65838805         2975.960     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.566
                                      (S)             2.584
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001144

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06005310     -2023733.748    -0.991
   7   1s1/2  1/2  -1   2    -392.06002144      2023733.966     0.991
                                                      0.218    -0.000

   7   2s1/2 -1/2  -1   7     -43.01571868      -180157.081    -0.998
   7   2s1/2  1/2  -1   3     -43.01446741       180163.815     0.998
                                                      6.734    -0.000

   7   2p3/2 -3/2  -2   9     -35.61971580       -30275.930    -0.998
   7   2p3/2 -1/2  -2   3     -35.61938398       -10108.374    -0.331
   7   2p1/2 -1/2   1   5     -36.13935604       -52998.524     0.330
   7   2p3/2  1/2  -2   3     -35.61905257        10076.049     0.334
   7   2p1/2  1/2   1   3     -36.13968080        53029.696    -0.333
   7   2p3/2  3/2  -2   3     -35.61872158        30277.068     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95734567       -25422.015    -1.000
   7   3s1/2  1/2  -1   3      -3.95409486        25420.031     1.000
                                                     -1.984     0.000

   7   3p3/2 -3/2  -2  14      -2.03827897        -3607.265    -1.000
   7   3p3/2 -1/2  -2   4      -2.03717767        -1258.893    -0.286
   7   3p1/2 -1/2   1   5      -2.09777484        -6278.674     0.286
   7   3p3/2  1/2  -2   4      -2.03611511         1153.727     0.378
   7   3p1/2  1/2   1   4      -2.09884026         6384.280    -0.378
   7   3p3/2  3/2  -2   3      -2.03508746         3606.814     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.943
                                      (S)             4.968
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000860

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22434587     -2312164.256    -0.990
   8   1s1/2  1/2  -1   2    -430.22438647      2312162.349     0.990
                                                     -1.907     0.000

   8   2s1/2 -1/2  -1   7     -48.06194967      -209145.921    -0.998
   8   2s1/2  1/2  -1   3     -48.07357311       209081.144     0.998
                                                    -64.778     0.000

   8   2p3/2 -3/2  -2   9     -40.11805440       -35192.961    -0.998
   8   2p3/2 -1/2  -2   4     -40.12105975       -11590.894    -0.345
   8   2p1/2 -1/2   1   5     -40.75772806       -62017.479     0.344
   8   2p3/2  1/2  -2   3     -40.12409305        11873.398     0.320
   8   2p1/2  1/2   1   3     -40.75476201        61746.082    -0.319
   8   2p3/2  3/2  -2   3     -40.12715512        35182.019     0.998
                                                      0.166     0.000

   8   3s1/2 -1/2  -1  11      -4.48932638       -29945.771    -1.000
   8   3s1/2  1/2  -1   3      -4.51661564        29973.699     1.000
                                                     27.928    -0.000

   8   3p3/2 -3/2  -2  13      -2.38192180        -4286.037    -1.000
   8   3p3/2 -1/2  -2   4      -2.38896927        -1193.879    -0.584
   8   3p1/2 -1/2   1   5      -2.47823215        -7809.517     0.584
   8   3p3/2  1/2  -2   4      -2.39736981         2060.438    -0.014
   8   3p1/2  1/2   1   4      -2.46979138         6936.648     0.014
   8   3p3/2  3/2  -2   3      -2.40844957         4292.351     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -38.587
                                      (S)           -38.757
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002385


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341223677
                  INT       -0.0341223677     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006935785
                  INT       -0.0006935785     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000115025
                  INT        0.0000115025     RAT   1.0000000000
 IT   2  charge   DNS       -0.0126437434
                  INT       -0.0126437434     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014664126
                  INT       -0.0014664126     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002916005
                  INT       -0.0002916005     RAT   1.0000000000
 IT   3  charge   DNS        0.0094168090
                  INT        0.0094168090     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048162448
                  INT       -0.0048162448     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000002070
                  INT       -0.0000002070     RAT   0.9999999999
 IT   4  charge   DNS        0.0159388160
                  INT        0.0159388160     RAT   1.0000000000
 IT   4  spin     DNS       -0.0060066200
                  INT       -0.0060066200     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001574468
                  INT        0.0001574468     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339555893
                  INT       -0.0339555893     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006599961
                  INT       -0.0006599961     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000182414
                  INT       -0.0000182414     RAT   1.0000000000
 IT   6  charge   DNS       -0.0562478598
                  INT       -0.0562478598     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031938605
                  INT       -0.0031938605     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000476732
                  INT       -0.0000476732     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558337744
                  INT       -0.0558337744     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046474150
                  INT       -0.0046474150     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000656998
                  INT       -0.0000656998     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439469600
                  INT       -0.0439469600     RAT   1.0000000000
 IT   8  spin     DNS        0.0038129257
                  INT        0.0038129257     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008898361
                  INT       -0.0008898361     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0042835950
 <SCF>:     TOTDOSEF    27.4586148630  TOTDOSEFX   27.4586148630

 <CHRDNS>:  TOTNOS       9.0042835950  DQ           0.0042835950
 <CHRDNS>:  TOTDOS      27.4586148630  TOTDOSX     27.4586148630


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00428359 els.
 E_F CORRECTION     -0.00015600
 NEW FERMI ENERGY    0.70105821


  33 E= 0.7011 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0525    0.0023  -0.0012  -0.00000  0.00000    -3.23 s      0.15
  p    1.3769   1.5325   -0.0001  -0.0055   0.00091 -0.00001     0.02 ns     0.00
  d    1.3543   0.3162    0.0445   0.0009  -0.00287 -0.00004    -0.01 cor    0.15
  f    0.3619   0.0596    0.0066   0.0005  -0.00059  0.00002   -0.01
 sum   3.1929   2.9608    0.0533  -0.0054  -0.00255 -0.00003    -3.23 v+c   -3.08
 E_band         1.28672458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1296   0.5632    0.0002  -0.0015  -0.00000  0.00000    -7.49 s      1.68
  p    2.3228   0.6541   -0.1298  -0.0020   0.00073 -0.00007    -0.07 ns    -0.01
  d   17.3983   2.6105   -1.0333  -0.0218   0.06823 -0.00092    -0.12 cor    1.67
  f    0.3603   0.0666    0.0062   0.0004  -0.00037  0.00002   -0.01
 sum  20.2111   3.8945   -1.1568  -0.0249   0.06859 -0.00096    -7.69 v+c   -6.02
 E_band         2.23442472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1253   0.6067    0.0006  -0.0018  -0.00000  0.00000    -9.30 s      4.45
  p    2.1410   0.7206   -0.1038  -0.0032   0.00094 -0.00005    -0.03 ns    -0.02
  d   15.9683   3.5944   -0.5196  -0.0551   0.05303  0.00037     0.29 cor    4.43
  f    0.3488   0.0633    0.0060   0.0004  -0.00040  0.00002   -0.01
 sum  18.5834   4.9850   -0.6168  -0.0597   0.05357  0.00034    -9.04 v+c   -4.61
 E_band         2.88187324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6413    0.0002   0.0009  -0.00000 -0.00000     6.86 s    -22.22
  p    2.0723   0.7643   -0.1011   0.0008   0.00114 -0.00009    -0.11 ns     0.10
  d   13.7962   4.5959   -0.9011   0.1242   0.08162 -0.00119    -0.95 cor  -22.12
  f    0.3371   0.0605    0.0065   0.0005  -0.00037  0.00003   -0.01
 sum  16.3302   6.0619   -0.9954   0.1264   0.08240 -0.00125     5.80 v+c  -16.32
 E_band         3.50848758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2453   1.0374    0.0131  -0.0011  -0.00000  0.00000    -2.95 s      0.13
  p    1.3096   1.5378    0.0040  -0.0047   0.00004  0.00000     0.02 ns     0.00
  d    1.7651   0.3788   -0.0721   0.0001  -0.00313 -0.00014    -0.00 cor    0.13
  f    0.2973   0.0634   -0.0096   0.0002  -0.00097 -0.00001   -0.00
 sum   3.6173   3.0174   -0.0646  -0.0055  -0.00406 -0.00014    -2.94 v+c   -2.81
 E_band         1.25973157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1976   0.5498    0.0060  -0.0012  -0.00000  0.00000    -5.99 s      2.58
  p    1.6881   0.7343   -0.0642  -0.0023   0.00005 -0.00001     0.01 ns    -0.02
  d   10.7346   2.5894   -0.0326  -0.0262  -0.00010 -0.00030     0.01 cor    2.57
  f    0.3250   0.0693   -0.0100   0.0002  -0.00102 -0.00001   -0.00
 sum  12.9452   3.9427   -0.1008  -0.0296  -0.00106 -0.00032    -5.98 v+c   -3.42
 E_band         2.15563960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2018   0.5901    0.0066  -0.0015  -0.00000  0.00000    -7.56 s      4.97
  p    1.6164   0.7912   -0.0530  -0.0030   0.00003 -0.00001     0.02 ns    -0.02
  d   15.9705   3.5852    0.2249  -0.0542  -0.01118  0.00017     0.22 cor    4.94
  f    0.3119   0.0662   -0.0098   0.0001  -0.00098 -0.00001   -0.00
 sum  18.1006   5.0327    0.1687  -0.0587  -0.01213  0.00016    -7.32 v+c   -2.38
 E_band         2.79707698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7011 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2085   0.6186    0.0068   0.0029  -0.00000 -0.00000    17.56 s    -38.76
  p    1.6089   0.8224   -0.0561   0.0035   0.00015 -0.00006    -0.10 ns     0.17
  d   21.7716   4.6089    1.5495   0.3453   0.10746 -0.00592    -3.76 cor  -38.59
  f    0.2995   0.0633   -0.0089   0.0003  -0.00094 -0.00000   -0.01
 sum  23.8885   6.1132    1.4914   0.3521   0.10666 -0.00598    13.69 v+c  -24.90
 E_band         3.44857215 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4586   9.0000             0.0674           -0.00179
 E_band         4.88074406 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960769868594728     
 <SCF>:   QEL    21.894451561481102     
 <SCF>:   QEL    22.984953571523977     
 <SCF>:   QEL    24.061889989323635     
 <SCF>:   QEL    13.017359922251300     
 <SCF>:   QEL    21.942674400915930     
 <SCF>:   QEL    23.032666815604141     
 <SCF>:   QEL    24.113150362655237     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96077  -0.03923   0.00000    1  -0.00990   0.00694
       2   721  22  21.89445  -0.10555   0.00000    1  -0.00990   0.00694
       3   721  23  22.98495  -0.01505   0.00000    1  -0.00990   0.00694
       4   721  24  24.06189   0.06189   0.00000    1  -0.00990   0.00694
       5   721  13  13.01736   0.01736  -0.00000    2   0.00990  -0.00694
       6   721  22  21.94267  -0.05733   0.00000    2   0.00990  -0.00694
       7   721  23  23.03267   0.03267   0.00000    2   0.00990  -0.00694
       8   721  24  24.11315   0.11315   0.00000    2   0.00990  -0.00694

     total energy       -3090.30445848

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.2944D-02     B =  4.7560D-04
     rms-error for type  2:  V =  3.3774D-03     B =  1.3153D-03
     rms-error for type  3:  V =  1.7439D-02     B =  1.9022D-03
     rms-error for type  4:  V =  1.1845D-02     B =  1.5617D-02
     rms-error for type  5:  V =  7.8379D-03     B =  6.2713D-04
     rms-error for type  6:  V =  4.0063D-03     B =  4.4664D-04
     rms-error for type  7:  V =  4.9168D-03     B =  8.6408D-04
     rms-error for type  8:  V =  1.2964D-02     B =  7.8591D-03
     iter.  20     average:  V =  1.7439D-02     B =  1.5617D-02

     execution time for last iteration        14.180 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  20 ERR 0.174E-01 0.156E-01 EF  0.70106 -0.00016 D  27.459 M   0.0674  -0.0018
     ETOT      -3090.30445848    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386089     2     2    core     -
          Al     1  13   2  s  1/2      -6.748844     2     4    core     -
          Al     1  13   2  p  1/2      -3.992085
          Al     1  13   2  p  3/2      -3.959763     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618738     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128379     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684370
          Ti     2  22   2  p  3/2     -31.261361     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364954     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681214
          Ti     2  22   3  p  3/2      -1.633124     6    18    core     -

          V      3  23   1  s  1/2    -392.029044     2     2    core     -
          V      3  23   2  s  1/2     -42.983826     2     4    core     -
          V      3  23   2  p  1/2     -36.108286
          V      3  23   2  p  3/2     -35.587987     6    10    core     -
          V      3  23   3  s  1/2      -3.929637     2    12    core     -
          V      3  23   3  p  1/2      -2.073547
          V      3  23   3  p  3/2      -2.012120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204427     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049849     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738097
          Cr     4  24   2  p  3/2     -40.104502     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487653     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457387
          Cr     4  24   3  p  3/2      -2.380672     6    18    core     -

          Al     5  13   1  s  1/2    -109.414269     2     2    core     -
          Al     5  13   2  s  1/2      -6.769601     2     4    core     -
          Al     5  13   2  p  1/2      -4.013091
          Al     5  13   2  p  3/2      -3.980731     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651541     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163881     2     4    core     -
          Ti     6  22   2  p  1/2     -31.719571
          Ti     6  22   2  p  3/2     -31.296577     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393233     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707488
          Ti     6  22   3  p  3/2      -1.659200     6    18    core     -

          V      7  23   1  s  1/2    -392.058868     2     2    core     -
          V      7  23   2  s  1/2     -43.014441     2     4    core     -
          V      7  23   2  p  1/2     -36.138792
          V      7  23   2  p  3/2     -35.618498     6    10    core     -
          V      7  23   3  s  1/2      -3.955711     2    12    core     -
          V      7  23   3  p  1/2      -2.098273
          V      7  23   3  p  3/2      -2.036689     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222435     2     2    core     -
          Cr     8  24   2  s  1/2     -48.066559     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754908
          Cr     8  24   2  p  3/2     -40.121304     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502994     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472030
          Cr     8  24   3  p  3/2      -2.395227     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38612851      -345270.821    -0.997
   1   1s1/2  1/2  -1   2    -109.38604977       345270.969     0.997
                                                      0.148    -0.000

   1   2s1/2 -1/2  -1  12      -6.74889115       -23337.260    -1.000
   1   2s1/2  1/2  -1   3      -6.74879590        23337.255     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.95982052        -3543.911    -1.000
   1   2p3/2 -1/2  -2   4      -3.95978175        -1184.872    -0.330
   1   2p1/2 -1/2   1   5      -3.99206618        -6001.710     0.330
   1   2p3/2  1/2  -2   3      -3.95974308         1177.777     0.336
   1   2p1/2  1/2   1   3      -3.99210484         6008.789    -0.336
   1   2p3/2  3/2  -2   3      -3.95970449         3543.927     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.144
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61875214     -1761355.931    -0.992
   2   1s1/2  1/2  -1   2    -355.61872430      1761355.986     0.992
                                                      0.055    -0.000

   2   2s1/2 -1/2  -1   8     -38.12856853      -154130.925    -0.999
   2   2s1/2  1/2  -1   3     -38.12818901       154132.857     0.999
                                                      1.932    -0.000

   2   2p3/2 -3/2  -2  10     -31.26151515       -25846.764    -0.998
   2   2p3/2 -1/2  -2   3     -31.26141210        -8620.921    -0.332
   2   2p1/2 -1/2   1   5     -31.68431923       -45063.784     0.331
   2   2p3/2  1/2  -2   3     -31.26130910         8610.375     0.333
   2   2p1/2  1/2   1   3     -31.68442043        45074.000    -0.333
   2   2p3/2  3/2  -2   3     -31.26120615        25847.091     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36550819       -21221.352    -1.000
   2   3s1/2  1/2  -1   3      -3.36439988        21221.137     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63367583        -2966.221    -1.000
   2   3p3/2 -1/2  -2   4      -1.63330243        -1008.476    -0.313
   2   3p1/2 -1/2   1   5      -1.68103551        -5167.102     0.312
   2   3p3/2  1/2  -2   3      -1.63293479          970.264     0.353
   2   3p1/2  1/2   1   3      -1.68140350         5205.348    -0.353
   2   3p3/2  3/2  -2   3      -1.63257264         2966.176     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.758
                                      (S)             1.772
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02906167     -2023733.084    -0.991
   3   1s1/2  1/2  -1   2    -392.02902535      2023733.288     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98440562      -180156.451    -0.998
   3   2s1/2  1/2  -1   3     -42.98324641       180162.658     0.998
                                                      6.207    -0.000

   3   2p3/2 -3/2  -2   9     -35.58844824       -30275.934    -0.998
   3   2p3/2 -1/2  -2   3     -35.58814013       -10107.201    -0.331
   3   2p1/2 -1/2   1   5     -36.10813515       -52999.584     0.330
   3   2p3/2  1/2  -2   3     -35.58783237        10077.182     0.334
   3   2p1/2  1/2   1   3     -36.10843679        53028.540    -0.333
   3   2p3/2  3/2  -2   3     -35.58752497        30276.983     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93114942       -25389.969    -1.000
   3   3s1/2  1/2  -1   3      -3.92812381        25388.212     1.000
                                                     -1.757     0.000

   3   3p3/2 -3/2  -2  14      -2.01360653        -3599.480    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258262        -1252.231    -0.289
   3   3p1/2 -1/2   1   5      -2.07308273        -6269.585     0.289
   3   3p3/2  1/2  -2   4      -2.01159231         1154.198     0.375
   3   3p1/2  1/2   1   4      -2.07407557         6368.000    -0.375
   3   3p3/2  3/2  -2   3      -2.01063251         3599.085     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.629
                                      (S)             4.655
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20443274     -2312159.304    -0.990
   4   1s1/2  1/2  -1   2    -430.20442068      2312158.367     0.990
                                                     -0.937     0.000

   4   2s1/2 -1/2  -1   7     -48.04674815      -209127.461    -0.998
   4   2s1/2  1/2  -1   3     -48.05295059       209092.596     0.998
                                                    -34.865     0.000

   4   2p3/2 -3/2  -2   9     -40.10208055       -35189.596    -0.998
   4   2p3/2 -1/2  -2   4     -40.10368682       -11654.571    -0.339
   4   2p1/2 -1/2   1   5     -40.73889373       -61954.618     0.338
   4   2p3/2  1/2  -2   3     -40.10530105        11804.886     0.326
   4   2p1/2  1/2   1   3     -40.73731573        61810.280    -0.325
   4   2p3/2  3/2  -2   3     -40.10692338        35183.709     0.998
                                                      0.089     0.000

   4   3s1/2 -1/2  -1  11      -4.48037895       -29935.641    -1.000
   4   3s1/2  1/2  -1   3      -4.49492820        29951.251     1.000
                                                     15.610    -0.000

   4   3p3/2 -3/2  -2  13      -2.37361356        -4283.155    -1.000
   4   3p3/2 -1/2  -2   4      -2.37777677        -1262.138    -0.481
   4   3p1/2 -1/2   1   5      -2.46029441        -7731.208     0.481
   4   3p3/2  1/2  -2   4      -2.38241259         1711.797     0.156
   4   3p1/2  1/2   1   4      -2.45563606         7278.014    -0.156
   4   3p3/2  3/2  -2   3      -2.38773095         4286.693     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -20.100
                                      (S)           -20.192
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001607

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41430409      -345275.165    -0.997
   5   1s1/2  1/2  -1   2    -109.41423294       345275.282     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76964506       -23353.035    -1.000
   5   2s1/2  1/2  -1   3      -6.76955758        23353.047     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.98078416        -3547.681    -1.000
   5   2p3/2 -1/2  -2   4      -3.98074878        -1185.816    -0.330
   5   2p1/2 -1/2   1   5      -4.01307356        -6008.349     0.330
   5   2p3/2  1/2  -2   3      -3.98071348         1179.341     0.336
   5   2p1/2  1/2   1   3      -4.01310883         6014.805    -0.336
   5   2p3/2  3/2  -2   3      -3.98067826         3547.700     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65155321     -1761353.568    -0.992
   6   1s1/2  1/2  -1   2    -355.65152972      1761353.655     0.992
                                                      0.087    -0.000

   6   2s1/2 -1/2  -1   8     -38.16414680      -154128.645    -0.999
   6   2s1/2  1/2  -1   3     -38.16361458       154131.435     0.999
                                                      2.790    -0.000

   6   2p3/2 -3/2  -2  10     -31.29679163       -25845.921    -0.998
   6   2p3/2 -1/2  -2   3     -31.29664858        -8622.714    -0.332
   6   2p1/2 -1/2   1   5     -31.71950110       -45060.439     0.331
   6   2p3/2  1/2  -2   3     -31.29650562         8608.079     0.334
   6   2p1/2  1/2   1   3     -31.71964144        45074.597    -0.333
   6   2p3/2  3/2  -2   3     -31.29636276        25846.394     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39401558       -21263.085    -1.000
   6   3s1/2  1/2  -1   3      -3.39245017        21262.805     1.000
                                                     -0.280     0.000

   6   3p3/2 -3/2  -2  15      -1.65997868        -2975.906    -1.000
   6   3p3/2 -1/2  -2   4      -1.65944830        -1020.171    -0.304
   6   3p1/2 -1/2   1   5      -1.70723977        -5175.104     0.304
   6   3p3/2  1/2  -2   4      -1.65892944          966.269     0.361
   6   3p1/2  1/2   1   4      -1.70775913         5229.058    -0.361
   6   3p3/2  3/2  -2   3      -1.65842138         2975.840     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.579
                                      (S)             2.597
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001152

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05888327     -2023733.329    -0.991
   7   1s1/2  1/2  -1   2    -392.05885273      2023733.550     0.991
                                                      0.221    -0.000

   7   2s1/2 -1/2  -1   7     -43.01508127      -180155.808    -0.998
   7   2s1/2  1/2  -1   3     -43.01380151       180162.708     0.998
                                                      6.900    -0.000

   7   2p3/2 -3/2  -2   9     -35.61900600       -30275.647    -0.998
   7   2p3/2 -1/2  -2   3     -35.61866683       -10108.644    -0.331
   7   2p1/2 -1/2   1   5     -36.13862656       -52997.713     0.330
   7   2p3/2  1/2  -2   3     -35.61832808        10075.604     0.334
   7   2p1/2  1/2   1   3     -36.13895849        53029.571    -0.333
   7   2p3/2  3/2  -2   3     -35.61798977        30276.814     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95737309       -25420.874    -1.000
   7   3s1/2  1/2  -1   3      -3.95404891        25418.826     1.000
                                                     -2.048     0.000

   7   3p3/2 -3/2  -2  14      -2.03832047        -3607.058    -1.000
   7   3p3/2 -1/2  -2   4      -2.03719366        -1260.181    -0.285
   7   3p1/2 -1/2   1   5      -2.09776662        -6276.930     0.285
   7   3p3/2  1/2  -2   4      -2.03610739         1152.656     0.379
   7   3p1/2  1/2   1   4      -2.09885584         6384.910    -0.379
   7   3p3/2  3/2  -2   3      -2.03505757         3606.593     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.048
                                      (S)             5.073
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000878

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22241580     -2312163.398    -0.990
   8   1s1/2  1/2  -1   2    -430.22245327      2312161.537     0.990
                                                     -1.861     0.000

   8   2s1/2 -1/2  -1   7     -48.06086101      -209143.296    -0.998
   8   2s1/2  1/2  -1   3     -48.07225830       209079.751     0.998
                                                    -63.545     0.000

   8   2p3/2 -3/2  -2   9     -40.11684320       -35192.436    -0.998
   8   2p3/2 -1/2  -2   4     -40.11979024       -11593.404    -0.345
   8   2p1/2 -1/2   1   5     -40.75638929       -62014.204     0.344
   8   2p3/2  1/2  -2   3     -40.12276416        11870.375     0.320
   8   2p1/2  1/2   1   3     -40.75348135        61748.128    -0.319
   8   2p3/2  3/2  -2   3     -40.12576572        35181.703     0.998
                                                      0.163     0.000

   8   3s1/2 -1/2  -1  11      -4.48962340       -29943.754    -1.000
   8   3s1/2  1/2  -1   3      -4.51636578        29971.286     1.000
                                                     27.532    -0.000

   8   3p3/2 -3/2  -2  13      -2.38223247        -4285.691    -1.000
   8   3p3/2 -1/2  -2   4      -2.38916797        -1195.607    -0.580
   8   3p1/2 -1/2   1   5      -2.47811090        -7806.917     0.580
   8   3p3/2  1/2  -2   4      -2.39741484         2043.660    -0.006
   8   3p1/2  1/2   1   4      -2.46982438         6952.644     0.006
   8   3p3/2  3/2  -2   3      -2.40822389         4291.915     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -37.708
                                      (S)           -37.874
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002333


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340765980
                  INT       -0.0340765980     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006515297
                  INT       -0.0006515297     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000109851
                  INT        0.0000109851     RAT   1.0000000000
 IT   2  charge   DNS       -0.0127394564
                  INT       -0.0127394564     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015137674
                  INT       -0.0015137674     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002766554
                  INT       -0.0002766554     RAT   1.0000000000
 IT   3  charge   DNS        0.0095159409
                  INT        0.0095159409     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047742949
                  INT       -0.0047742949     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000043810
                  INT        0.0000043810     RAT   1.0000000000
 IT   4  charge   DNS        0.0161521121
                  INT        0.0161521121     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058091878
                  INT       -0.0058091878     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001462092
                  INT        0.0001462092     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339231643
                  INT       -0.0339231643     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006314110
                  INT       -0.0006314110     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000169579
                  INT       -0.0000169579     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561331725
                  INT       -0.0561331725     RAT   1.0000000000
 IT   6  spin     DNS       -0.0030307809
                  INT       -0.0030307809     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000435499
                  INT       -0.0000435499     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556875885
                  INT       -0.0556875885     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043619868
                  INT       -0.0043619868     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000623359
                  INT       -0.0000623359     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438421632
                  INT       -0.0438421632     RAT   1.0000000000
 IT   8  spin     DNS        0.0040204231
                  INT        0.0040204231     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008671003
                  INT       -0.0008671003     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0013264326
 <SCF>:     TOTDOSEF    27.4665811938  TOTDOSEFX   27.4665811938

 <CHRDNS>:  TOTNOS       9.0013264326  DQ           0.0013264326
 <CHRDNS>:  TOTDOS      27.4665811938  TOTDOSX     27.4665811938


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00132643 els.
 E_F CORRECTION     -0.00004829
 NEW FERMI ENERGY    0.70100992


  33 E= 0.7010 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0525    0.0024  -0.0011  -0.00000  0.00000    -3.07 s      0.14
  p    1.3795   1.5323    0.0025  -0.0052   0.00089 -0.00001     0.02 ns     0.00
  d    1.3520   0.3161    0.0440   0.0008  -0.00277 -0.00004    -0.01 cor    0.14
  f    0.3615   0.0596    0.0068   0.0005  -0.00057  0.00002   -0.01
 sum   3.1929   2.9604    0.0557  -0.0051  -0.00246 -0.00003    -3.06 v+c   -2.91
 E_band         1.28654943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1299   0.5632    0.0004  -0.0015  -0.00000  0.00000    -7.22 s      1.77
  p    2.3309   0.6542   -0.1199  -0.0021   0.00069 -0.00007    -0.07 ns    -0.01
  d   17.4484   2.6100   -1.0086  -0.0221   0.06630 -0.00085    -0.11 cor    1.76
  f    0.3601   0.0666    0.0063   0.0004  -0.00036  0.00002   -0.01
 sum  20.2692   3.8939   -1.1218  -0.0252   0.06662 -0.00090    -7.40 v+c   -5.65
 E_band         2.23394903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1255   0.6068    0.0008  -0.0018  -0.00000  0.00000    -9.09 s      4.65
  p    2.1478   0.7207   -0.0949  -0.0032   0.00090 -0.00005    -0.03 ns    -0.03
  d   16.0122   3.5944   -0.4854  -0.0558   0.04978  0.00042     0.31 cor    4.63
  f    0.3486   0.0633    0.0061   0.0004  -0.00039  0.00002   -0.01
 sum  18.6341   4.9853   -0.5734  -0.0604   0.05028  0.00039    -8.82 v+c   -4.19
 E_band         2.88176615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6414    0.0005   0.0007  -0.00000 -0.00000     5.94 s    -20.19
  p    2.0788   0.7644   -0.0922   0.0005   0.00108 -0.00008    -0.10 ns     0.09
  d   13.8067   4.5964   -0.8200   0.1113   0.07585 -0.00107    -0.85 cor  -20.10
  f    0.3369   0.0605    0.0066   0.0005  -0.00036  0.00002   -0.01
 sum  16.3471   6.0626   -0.9051   0.1130   0.07657 -0.00113     4.98 v+c  -15.12
 E_band         3.50865726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2449   1.0375    0.0128  -0.0010  -0.00000  0.00000    -2.65 s      0.13
  p    1.3112   1.5380    0.0062  -0.0044   0.00002  0.00000     0.02 ns     0.00
  d    1.7679   0.3788   -0.0674  -0.0000  -0.00283 -0.00013    -0.00 cor    0.13
  f    0.2977   0.0634   -0.0089   0.0001  -0.00090 -0.00001   -0.00
 sum   3.6216   3.0177   -0.0572  -0.0053  -0.00371 -0.00013    -2.63 v+c   -2.50
 E_band         1.25971969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1975   0.5498    0.0061  -0.0012  -0.00000  0.00000    -5.70 s      2.60
  p    1.6926   0.7343   -0.0576  -0.0024   0.00002 -0.00001     0.01 ns    -0.02
  d   10.7338   2.5894   -0.0116  -0.0252  -0.00076 -0.00026     0.01 cor    2.58
  f    0.3254   0.0693   -0.0092   0.0001  -0.00094 -0.00001   -0.00
 sum  12.9493   3.9427   -0.0722  -0.0286  -0.00168 -0.00028    -5.69 v+c   -3.11
 E_band         2.15554440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2017   0.5901    0.0067  -0.0015  -0.00000  0.00000    -7.29 s      5.07
  p    1.6205   0.7912   -0.0470  -0.0030  -0.00000 -0.00000     0.02 ns    -0.03
  d   15.9563   3.5851    0.2357  -0.0530  -0.01146  0.00020     0.23 cor    5.05
  f    0.3123   0.0662   -0.0090   0.0001  -0.00091 -0.00001   -0.00
 sum  18.0908   5.0326    0.1864  -0.0574  -0.01237  0.00019    -7.04 v+c   -2.00
 E_band         2.79680371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2083   0.6185    0.0069   0.0029  -0.00000 -0.00000    17.36 s    -37.87
  p    1.6131   0.8222   -0.0502   0.0034   0.00011 -0.00005    -0.10 ns     0.17
  d   21.7283   4.6086    1.5127   0.3402   0.10541 -0.00580    -3.68 cor  -37.71
  f    0.2999   0.0633   -0.0081   0.0003  -0.00088 -0.00000   -0.01
 sum  23.8496   6.1127    1.4613   0.3468   0.10464 -0.00585    13.56 v+c  -24.15
 E_band         3.44817357 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4666   9.0000             0.0634           -0.00169
 E_band         4.88044759 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960436759801389     
 <SCF>:   QEL    21.893946605422766     
 <SCF>:   QEL    22.985280490542781     
 <SCF>:   QEL    24.062600324551092     
 <SCF>:   QEL    13.017667951998916     
 <SCF>:   QEL    21.942743969793241     
 <SCF>:   QEL    23.032590253653972     
 <SCF>:   QEL    24.112735286931517     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96044  -0.03956   0.00000    1  -0.00983   0.00688
       2   721  22  21.89395  -0.10605  -0.00000    1  -0.00983   0.00688
       3   721  23  22.98528  -0.01472   0.00000    1  -0.00983   0.00688
       4   721  24  24.06260   0.06260  -0.00000    1  -0.00983   0.00688
       5   721  13  13.01767   0.01767   0.00000    2   0.00983  -0.00688
       6   721  22  21.94274  -0.05726  -0.00000    2   0.00983  -0.00688
       7   721  23  23.03259   0.03259  -0.00000    2   0.00983  -0.00688
       8   721  24  24.11274   0.11274  -0.00000    2   0.00983  -0.00688

     total energy       -3090.30446938

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  6.8926D-03     B =  5.8752D-04
     rms-error for type  2:  V =  6.4716D-03     B =  1.1080D-03
     rms-error for type  3:  V =  1.1489D-02     B =  1.5746D-03
     rms-error for type  4:  V =  2.9578D-03     B =  1.4171D-02
     rms-error for type  5:  V =  6.5434D-03     B =  6.3034D-04
     rms-error for type  6:  V =  2.0413D-03     B =  4.1987D-04
     rms-error for type  7:  V =  4.0830D-03     B =  4.2146D-04
     rms-error for type  8:  V =  7.5818D-03     B =  6.9212D-03
     iter.  21     average:  V =  1.1489D-02     B =  1.4171D-02

     execution time for last iteration        14.182 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  21 ERR 0.115E-01 0.142E-01 EF  0.70101 -0.00005 D  27.467 M   0.0634  -0.0017
     ETOT      -3090.30446938    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386172     2     2    core     -
          Al     1  13   2  s  1/2      -6.750410     2     4    core     -
          Al     1  13   2  p  1/2      -3.993492
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616012     2     2    core     -
          Ti     2  22   2  s  1/2     -38.127070     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682874
          Ti     2  22   2  p  3/2     -31.259877     6    10    core     -
          Ti     2  22   3  s  1/2      -3.365035     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681310
          Ti     2  22   3  p  3/2      -1.633226     6    18    core     -

          V      3  23   1  s  1/2    -392.025616     2     2    core     -
          V      3  23   2  s  1/2     -42.981926     2     4    core     -
          V      3  23   2  p  1/2     -36.106172
          V      3  23   2  p  3/2     -35.585888     6    10    core     -
          V      3  23   3  s  1/2      -3.929612     2    12    core     -
          V      3  23   3  p  1/2      -2.073561
          V      3  23   3  p  3/2      -2.012145     6    18    core     -

          Cr     4  24   1  s  1/2    -430.198847     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046446     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734381
          Cr     4  24   2  p  3/2     -40.100811     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487657     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457437
          Cr     4  24   3  p  3/2      -2.380742     6    18    core     -

          Al     5  13   1  s  1/2    -109.414711     2     2    core     -
          Al     5  13   2  s  1/2      -6.771328     2     4    core     -
          Al     5  13   2  p  1/2      -4.014669
          Al     5  13   2  p  3/2      -3.982311     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649517     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163025     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718560
          Ti     6  22   2  p  3/2     -31.295576     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393403     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707655
          Ti     6  22   3  p  3/2      -1.659370     6    18    core     -

          V      7  23   1  s  1/2    -392.056486     2     2    core     -
          V      7  23   2  s  1/2     -43.013246     2     4    core     -
          V      7  23   2  p  1/2     -36.137430
          V      7  23   2  p  3/2     -35.617148     6    10    core     -
          V      7  23   3  s  1/2      -3.955812     2    12    core     -
          V      7  23   3  p  1/2      -2.098387
          V      7  23   3  p  3/2      -2.036810     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217950     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063930     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752013
          Cr     8  24   2  p  3/2     -40.118430     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503136     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472192
          Cr     8  24   3  p  3/2      -2.395405     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38621015      -345270.591    -0.997
   1   1s1/2  1/2  -1   2    -109.38613416       345270.735     0.997
                                                      0.145    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045556       -23336.312    -1.000
   1   2s1/2  1/2  -1   3      -6.75036385        23336.308     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122721        -3543.664    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118982        -1184.662    -0.330
   1   2p1/2 -1/2   1   5      -3.99347295        -6001.414     0.330
   1   2p3/2  1/2  -2   3      -3.96115252         1177.819     0.336
   1   2p1/2  1/2   1   3      -3.99351023         6008.242    -0.336
   1   2p3/2  3/2  -2   3      -3.96111530         3543.680     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.141
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61602528     -1761354.541    -0.992
   2   1s1/2  1/2  -1   2    -355.61599805      1761354.602     0.992
                                                      0.061    -0.000

   2   2s1/2 -1/2  -1   8     -38.12727554      -154127.902    -0.999
   2   2s1/2  1/2  -1   3     -38.12686396       154130.014     0.999
                                                      2.112    -0.000

   2   2p3/2 -3/2  -2  10     -31.26004414       -25846.077    -0.998
   2   2p3/2 -1/2  -2   3     -31.25993266        -8621.129    -0.332
   2   2p1/2 -1/2   1   5     -31.68281926       -45062.207     0.331
   2   2p3/2  1/2  -2   3     -31.25982125         8609.721     0.333
   2   2p1/2  1/2   1   3     -31.68292870        45073.253    -0.333
   2   2p3/2  3/2  -2   3     -31.25970989        25846.435     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36563722       -21219.505    -1.000
   2   3s1/2  1/2  -1   3      -3.36443240        21219.277     1.000
                                                     -0.228     0.000

   2   3p3/2 -3/2  -2  14      -1.63382576        -2965.897    -1.000
   2   3p3/2 -1/2  -2   4      -1.63341935        -1010.145    -0.311
   2   3p1/2 -1/2   1   5      -1.68111695        -5164.747     0.311
   2   3p3/2  1/2  -2   4      -1.63301975          968.608     0.355
   2   3p1/2  1/2   1   4      -1.68151692         5206.321    -0.355
   2   3p3/2  3/2  -2   3      -1.63262663         2965.848     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.929
                                      (S)             1.945
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001094

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02563391     -2023731.593    -0.991
   3   1s1/2  1/2  -1   2    -392.02559860      2023731.811     0.991
                                                      0.218    -0.000

   3   2s1/2 -1/2  -1   7     -42.98255693      -180152.604    -0.998
   3   2s1/2  1/2  -1   3     -42.98129510       180159.386     0.998
                                                      6.781    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639020       -30275.096    -0.998
   3   2p3/2 -1/2  -2   3     -35.58605526       -10108.250    -0.331
   3   2p1/2 -1/2   1   5     -36.10600890       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58572073        10075.621     0.334
   3   2p1/2  1/2   1   3     -36.10633673        53028.420    -0.333
   3   2p3/2  3/2  -2   3     -35.58538663        30276.242     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93125800       -25386.723    -1.000
   3   3s1/2  1/2  -1   3      -3.92796661        25384.780     1.000
                                                     -1.943     0.000

   3   3p3/2 -3/2  -2  14      -2.01376187        -3598.872    -1.000
   3   3p3/2 -1/2  -2   4      -2.01264538        -1256.941    -0.285
   3   3p1/2 -1/2   1   5      -2.07305965        -6263.538     0.285
   3   3p3/2  1/2  -2   4      -2.01156879         1150.327     0.379
   3   3p1/2  1/2   1   4      -2.07413904         6370.578    -0.379
   3   3p3/2  3/2  -2   3      -2.01052812         3598.433     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.029
                                      (S)             5.057
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001101

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19885790     -2312156.564    -0.990
   4   1s1/2  1/2  -1   2    -430.19883544      2312155.830     0.990
                                                     -0.734     0.000

   4   2s1/2 -1/2  -1   7     -48.04390121      -209118.502    -0.998
   4   2s1/2  1/2  -1   3     -48.04899164       209089.776     0.998
                                                    -28.726     0.000

   4   2p3/2 -3/2  -2   9     -40.09882604       -35187.843    -0.998
   4   2p3/2 -1/2  -2   4     -40.10014377       -11667.441    -0.338
   4   2p1/2 -1/2   1   5     -40.73503302       -61939.723     0.337
   4   2p3/2  1/2  -2   3     -40.10146686        11790.640     0.327
   4   2p1/2  1/2   1   3     -40.73373980        61821.447    -0.326
   4   2p3/2  3/2  -2   3     -40.10279538        35182.993     0.998
                                                      0.073     0.000

   4   3s1/2 -1/2  -1  11      -4.48170660       -29930.628    -1.000
   4   3s1/2  1/2  -1   3      -4.49360804        29943.852     1.000
                                                     13.225    -0.000

   4   3p3/2 -3/2  -2  13      -2.37497536        -4282.288    -1.000
   4   3p3/2 -1/2  -2   4      -2.37845320        -1284.398    -0.457
   4   3p1/2 -1/2   1   5      -2.45973600        -7706.282     0.456
   4   3p3/2  1/2  -2   4      -2.38225963         1650.277     0.190
   4   3p1/2  1/2   1   4      -2.45591051         7337.406    -0.190
   4   3p3/2  3/2  -2   3      -2.38650995         4285.285     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.162
                                      (S)           -16.236
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001282

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41474435      -345275.092    -0.997
   5   1s1/2  1/2  -1   2    -109.41467747       345275.205     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.77136980       -23352.308    -1.000
   5   2s1/2  1/2  -1   3      -6.77128720        23352.323     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.98236145        -3547.490    -1.000
   5   2p3/2 -1/2  -2   4      -3.98232796        -1185.578    -0.330
   5   2p1/2 -1/2   1   5      -4.01465250        -6008.194     0.330
   5   2p3/2  1/2  -2   3      -3.98229453         1179.448     0.336
   5   2p1/2  1/2   1   3      -4.01468589         6014.306    -0.336
   5   2p3/2  3/2  -2   3      -3.98226118         3547.508     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64952815     -1761352.541    -0.992
   6   1s1/2  1/2  -1   2    -355.64950597      1761352.629     0.992
                                                      0.088    -0.000

   6   2s1/2 -1/2  -1   8     -38.16329392      -154126.302    -0.999
   6   2s1/2  1/2  -1   3     -38.16275563       154129.135     0.999
                                                      2.833    -0.000

   6   2p3/2 -3/2  -2  10     -31.29579233       -25845.373    -0.998
   6   2p3/2 -1/2  -2   3     -31.29564781        -8622.608    -0.332
   6   2p1/2 -1/2   1   5     -31.71848895       -45059.424     0.331
   6   2p3/2  1/2  -2   3     -31.29550339         8607.822     0.334
   6   2p1/2  1/2   1   3     -31.71863071        45073.725    -0.333
   6   2p3/2  3/2  -2   3     -31.29535906        25845.853     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39419558       -21261.935    -1.000
   6   3s1/2  1/2  -1   3      -3.39261069        21261.650     1.000
                                                     -0.285     0.000

   6   3p3/2 -3/2  -2  15      -1.66015847        -2975.730    -1.000
   6   3p3/2 -1/2  -2   4      -1.65962129        -1020.482    -0.304
   6   3p1/2 -1/2   1   5      -1.70740381        -5174.418     0.304
   6   3p3/2  1/2  -2   4      -1.65909593          965.904     0.362
   6   3p1/2  1/2   1   4      -1.70792967         5229.049    -0.362
   6   3p3/2  3/2  -2   3      -1.65858165         2975.664     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.617
                                      (S)             2.636
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001173

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05650075     -2023732.291    -0.991
   7   1s1/2  1/2  -1   2    -392.05647212      2023732.519     0.991
                                                      0.227    -0.000

   7   2s1/2 -1/2  -1   7     -43.01391596      -180153.010    -0.998
   7   2s1/2  1/2  -1   3     -43.01257582       180160.259     0.998
                                                      7.248    -0.000

   7   2p3/2 -3/2  -2   9     -35.61767902       -30275.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61732421       -10109.209    -0.331
   7   2p1/2 -1/2   1   5     -36.13725717       -52995.938     0.330
   7   2p3/2  1/2  -2   3     -35.61696988        10074.649     0.335
   7   2p1/2  1/2   1   3     -36.13760434        53029.257    -0.334
   7   2p3/2  3/2  -2   3     -35.61661601        30276.245     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95755135       -25418.818    -1.000
   7   3s1/2  1/2  -1   3      -3.95407178        25416.640     1.000
                                                     -2.178     0.000

   7   3p3/2 -3/2  -2  14      -2.03851735        -3606.697    -1.000
   7   3p3/2 -1/2  -2   4      -2.03733634        -1262.949    -0.283
   7   3p1/2 -1/2   1   5      -2.09785961        -6273.358     0.282
   7   3p3/2  1/2  -2   4      -2.03619982         1150.423     0.381
   7   3p1/2  1/2   1   4      -2.09899926         6386.368    -0.381
   7   3p3/2  3/2  -2   3      -2.03510311         3606.202     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.271
                                      (S)             5.298
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000916

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21793486     -2312161.133    -0.990
   8   1s1/2  1/2  -1   2    -430.21796544      2312159.365     0.990
                                                     -1.768     0.000

   8   2s1/2 -1/2  -1   7     -48.05845220      -209137.195    -0.998
   8   2s1/2  1/2  -1   3     -48.06940949       209076.041     0.998
                                                    -61.154     0.000

   8   2p3/2 -3/2  -2   9     -40.11414304       -35191.195    -0.998
   8   2p3/2 -1/2  -2   4     -40.11697647       -11598.227    -0.344
   8   2p1/2 -1/2   1   5     -40.75343635       -62007.437     0.343
   8   2p3/2  1/2  -2   3     -40.11983475        11864.423     0.321
   8   2p1/2  1/2   1   3     -40.75064158        61751.725    -0.320
   8   2p3/2  3/2  -2   3     -40.12271854        35180.866     0.998
                                                      0.156     0.000

   8   3s1/2 -1/2  -1  11      -4.49029889       -29939.418    -1.000
   8   3s1/2  1/2  -1   3      -4.51597400        29966.201     1.000
                                                     26.783    -0.000

   8   3p3/2 -3/2  -2  13      -2.38293385        -4284.949    -1.000
   8   3p3/2 -1/2  -2   4      -2.38964759        -1199.228    -0.573
   8   3p1/2 -1/2   1   5      -2.47797081        -7801.460     0.572
   8   3p3/2  1/2  -2   4      -2.39759180         2011.261     0.008
   8   3p1/2  1/2   1   4      -2.46998806         6983.375    -0.008
   8   3p3/2  3/2  -2   3      -2.40787795         4291.004     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.981
                                      (S)           -36.139
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002229


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341061316
                  INT       -0.0341061316     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005656715
                  INT       -0.0005656715     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000102456
                  INT        0.0000102456     RAT   1.0000000000
 IT   2  charge   DNS       -0.0124727372
                  INT       -0.0124727372     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017678684
                  INT       -0.0017678684     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002384098
                  INT       -0.0002384098     RAT   1.0000000000
 IT   3  charge   DNS        0.0095994787
                  INT        0.0095994787     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047799306
                  INT       -0.0047799306     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000187184
                  INT        0.0000187184     RAT   1.0000000000
 IT   4  charge   DNS        0.0161228475
                  INT        0.0161228475     RAT   1.0000000000
 IT   4  spin     DNS       -0.0054925636
                  INT       -0.0054925636     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001264162
                  INT        0.0001264162     RAT   1.0000000000
 IT   5  charge   DNS       -0.0339298913
                  INT       -0.0339298913     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005851253
                  INT       -0.0005851253     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000146708
                  INT       -0.0000146708     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561956449
                  INT       -0.0561956449     RAT   1.0000000000
 IT   6  spin     DNS       -0.0027258802
                  INT       -0.0027258802     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000375828
                  INT       -0.0000375828     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558235507
                  INT       -0.0558235507     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037902967
                  INT       -0.0037902967     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000613776
                  INT       -0.0000613776     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440535122
                  INT       -0.0440535122     RAT   1.0000000000
 IT   8  spin     DNS        0.0045332154
                  INT        0.0045332154     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008407066
                  INT       -0.0008407066     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0043117460
 <SCF>:     TOTDOSEF    27.3945704790  TOTDOSEFX   27.3945704790

 <CHRDNS>:  TOTNOS       9.0043117460  DQ           0.0043117460
 <CHRDNS>:  TOTDOS      27.3945704790  TOTDOSX     27.3945704790


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00431175 els.
 E_F CORRECTION     -0.00015739
 NEW FERMI ENERGY    0.70085253


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0997   1.0527    0.0026  -0.0010  -0.00000  0.00000    -2.74 s      0.14
  p    1.3760   1.5322    0.0096  -0.0046   0.00085 -0.00001     0.02 ns     0.00
  d    1.3506   0.3160    0.0449   0.0007  -0.00260 -0.00004    -0.01 cor    0.14
  f    0.3610   0.0596    0.0074   0.0004  -0.00055  0.00002   -0.01
 sum   3.1873   2.9604    0.0644  -0.0045  -0.00230 -0.00003    -2.73 v+c   -2.59
 E_band         1.28614591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1295   0.5632    0.0010  -0.0013  -0.00000  0.00000    -6.69 s      1.94
  p    2.3219   0.6540   -0.0976  -0.0022   0.00063 -0.00006    -0.06 ns    -0.02
  d   17.4267   2.6102   -0.9650  -0.0227   0.06437 -0.00073    -0.08 cor    1.93
  f    0.3596   0.0666    0.0070   0.0004  -0.00036  0.00002   -0.01
 sum  20.2377   3.8941   -1.0547  -0.0258   0.06464 -0.00077    -6.84 v+c   -4.91
 E_band         2.23352697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1251   0.6069    0.0013  -0.0017  -0.00000  0.00000    -8.70 s      5.06
  p    2.1390   0.7208   -0.0746  -0.0032   0.00081 -0.00005    -0.02 ns    -0.03
  d   15.9540   3.5949   -0.4069  -0.0573   0.04346  0.00051     0.34 cor    5.03
  f    0.3482   0.0633    0.0068   0.0004  -0.00038  0.00002   -0.01
 sum  18.5664   4.9858   -0.4734  -0.0618   0.04388  0.00048    -8.39 v+c   -3.36
 E_band         2.88129535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6414    0.0011   0.0004  -0.00000 -0.00000     4.13 s    -16.24
  p    2.0706   0.7642   -0.0718  -0.0000   0.00097 -0.00007    -0.08 ns     0.07
  d   13.7270   4.5972   -0.6371   0.0861   0.06409 -0.00084    -0.66 cor  -16.16
  f    0.3365   0.0605    0.0071   0.0004  -0.00035  0.00002   -0.01
 sum  16.2584   6.0633   -0.7007   0.0870   0.06471 -0.00089     3.39 v+c  -12.78
 E_band         3.50832480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2447   1.0376    0.0126  -0.0008  -0.00000  0.00000    -2.05 s      0.13
  p    1.3080   1.5378    0.0120  -0.0038  -0.00003  0.00000     0.02 ns     0.00
  d    1.7648   0.3787   -0.0575  -0.0004  -0.00223 -0.00011     0.00 cor    0.13
  f    0.2968   0.0634   -0.0071   0.0000  -0.00076 -0.00001   -0.00
 sum   3.6143   3.0175   -0.0400  -0.0050  -0.00302 -0.00011    -2.04 v+c   -1.91
 E_band         1.25927519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1971   0.5497    0.0067  -0.0011  -0.00000  0.00000    -5.15 s      2.64
  p    1.6860   0.7341   -0.0426  -0.0024  -0.00007 -0.00001     0.01 ns    -0.02
  d   10.7135   2.5893    0.0410  -0.0233  -0.00239 -0.00019     0.02 cor    2.62
  f    0.3245   0.0693   -0.0072   0.0000  -0.00080 -0.00001   -0.00
 sum  12.9211   3.9424   -0.0022  -0.0267  -0.00326 -0.00021    -5.11 v+c   -2.50
 E_band         2.15483476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2013   0.5901    0.0072  -0.0014  -0.00000  0.00000    -6.78 s      5.30
  p    1.6143   0.7911   -0.0333  -0.0030  -0.00009 -0.00000     0.03 ns    -0.03
  d   15.9355   3.5850    0.2736  -0.0507  -0.01219  0.00025     0.24 cor    5.27
  f    0.3114   0.0662   -0.0071  -0.0000  -0.00077 -0.00001   -0.00
 sum  18.0625   5.0324    0.2404  -0.0551  -0.01305  0.00024    -6.52 v+c   -1.24
 E_band         2.79592473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.6184    0.0074   0.0028  -0.00000 -0.00000    16.96 s    -36.14
  p    1.6072   0.8219   -0.0366   0.0032   0.00001 -0.00005    -0.09 ns     0.16
  d   21.6981   4.6087    1.4790   0.3303   0.10358 -0.00556    -3.55 cor  -35.98
  f    0.2990   0.0633   -0.0063   0.0002  -0.00074 -0.00000   -0.01
 sum  23.8123   6.1123    1.4434   0.3365   0.10285 -0.00561    13.31 v+c  -22.67
 E_band         3.44724578 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3946   9.0000             0.0555           -0.00149
 E_band         4.87924622 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960426490984393     
 <SCF>:   QEL    21.894072195269249     
 <SCF>:   QEL    22.985797290168474     
 <SCF>:   QEL    24.063318070410574     
 <SCF>:   QEL    13.017515661124749     
 <SCF>:   QEL    21.942417804228892     
 <SCF>:   QEL    23.032387233563984     
 <SCF>:   QEL    24.112333368459502     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00952   0.00667
       2   721  22  21.89407  -0.10593   0.00000    1  -0.00952   0.00667
       3   721  23  22.98580  -0.01420   0.00000    1  -0.00952   0.00667
       4   721  24  24.06332   0.06332  -0.00000    1  -0.00952   0.00667
       5   721  13  13.01752   0.01752   0.00000    2   0.00952  -0.00667
       6   721  22  21.94242  -0.05758   0.00000    2   0.00952  -0.00667
       7   721  23  23.03239   0.03239  -0.00000    2   0.00952  -0.00667
       8   721  24  24.11233   0.11233   0.00000    2   0.00952  -0.00667

     total energy       -3090.30449743

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751012
 *******************************************************************************

     rms-error for type  1:  V =  1.2235D-03     B =  8.3143D-04
     rms-error for type  2:  V =  5.4110D-03     B =  7.5877D-04
     rms-error for type  3:  V =  4.3185D-03     B =  9.4554D-04
     rms-error for type  4:  V =  4.9250D-03     B =  1.1326D-02
     rms-error for type  5:  V =  2.7676D-03     B =  6.9271D-04
     rms-error for type  6:  V =  1.3718D-03     B =  8.8872D-04
     rms-error for type  7:  V =  1.3942D-03     B =  7.1228D-04
     rms-error for type  8:  V =  3.5844D-03     B =  5.0477D-03
     iter.  22     average:  V =  5.4110D-03     B =  1.1326D-02

     execution time for last iteration        14.177 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  22 ERR 0.541E-02 0.113E-01 EF  0.70085 -0.00016 D  27.395 M   0.0555  -0.0015
     ETOT      -3090.30449743    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386184     2     2    core     -
          Al     1  13   2  s  1/2      -6.750549     2     4    core     -
          Al     1  13   2  p  1/2      -3.993615
          Al     1  13   2  p  3/2      -3.961295     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615758     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126896     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682688
          Ti     2  22   2  p  3/2     -31.259692     6    10    core     -
          Ti     2  22   3  s  1/2      -3.365005     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681286
          Ti     2  22   3  p  3/2      -1.633203     6    18    core     -

          V      3  23   1  s  1/2    -392.025400     2     2    core     -
          V      3  23   2  s  1/2     -42.981769     2     4    core     -
          V      3  23   2  p  1/2     -36.106005
          V      3  23   2  p  3/2     -35.585722     6    10    core     -
          V      3  23   3  s  1/2      -3.929593     2    12    core     -
          V      3  23   3  p  1/2      -2.073547
          V      3  23   3  p  3/2      -2.012132     6    18    core     -

          Cr     4  24   1  s  1/2    -430.198653     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046280     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734208
          Cr     4  24   2  p  3/2     -40.100639     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457446
          Cr     4  24   3  p  3/2      -2.380753     6    18    core     -

          Al     5  13   1  s  1/2    -109.414779     2     2    core     -
          Al     5  13   2  s  1/2      -6.771501     2     4    core     -
          Al     5  13   2  p  1/2      -4.014828
          Al     5  13   2  p  3/2      -3.982470     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649352     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162927     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718451
          Ti     6  22   2  p  3/2     -31.295468     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393405     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707659
          Ti     6  22   3  p  3/2      -1.659375     6    18    core     -

          V      7  23   1  s  1/2    -392.056344     2     2    core     -
          V      7  23   2  s  1/2     -43.013153     2     4    core     -
          V      7  23   2  p  1/2     -36.137329
          V      7  23   2  p  3/2     -35.617047     6    10    core     -
          V      7  23   3  s  1/2      -3.955815     2    12    core     -
          V      7  23   3  p  1/2      -2.098393
          V      7  23   3  p  3/2      -2.036816     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217785     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751870
          Cr     8  24   2  p  3/2     -40.118287     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503153     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472211
          Cr     8  24   3  p  3/2      -2.395424     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38622143      -345270.604    -0.997
   1   1s1/2  1/2  -1   2    -109.38614676       345270.746     0.997
                                                      0.142    -0.000

   1   2s1/2 -1/2  -1  12      -6.75059432       -23336.213    -1.000
   1   2s1/2  1/2  -1   3      -6.75050427        23336.210     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96135046        -3543.640    -1.000
   1   2p3/2 -1/2  -2   4      -3.96131374        -1184.593    -0.330
   1   2p1/2 -1/2   1   5      -3.99359726        -6001.434     0.330
   1   2p3/2  1/2  -2   3      -3.96127709         1177.871     0.336
   1   2p1/2  1/2   1   3      -3.99363388         6008.140    -0.336
   1   2p3/2  3/2  -2   3      -3.96124053         3543.655     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61577102     -1761354.493    -0.992
   2   1s1/2  1/2  -1   2    -355.61574403      1761354.556     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12710455      -154127.686    -0.999
   2   2s1/2  1/2  -1   3     -38.12668774       154129.828     0.999
                                                      2.142    -0.000

   2   2p3/2 -3/2  -2  10     -31.25986128       -25846.031    -0.998
   2   2p3/2 -1/2  -2   3     -31.25974844        -8621.185    -0.332
   2   2p1/2 -1/2   1   5     -31.68263290       -45062.064     0.331
   2   2p3/2  1/2  -2   3     -31.25963566         8609.637     0.333
   2   2p1/2  1/2   1   3     -31.68274368        45073.244    -0.333
   2   2p3/2  3/2  -2   3     -31.25952294        25846.394     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36561570       -21219.205    -1.000
   2   3s1/2  1/2  -1   3      -3.36439484        21218.975     1.000
                                                     -0.230     0.000

   2   3p3/2 -3/2  -2  14      -1.63381092        -2965.839    -1.000
   2   3p3/2 -1/2  -2   4      -1.63339901        -1010.422    -0.310
   2   3p1/2 -1/2   1   5      -1.68109067        -5164.349     0.310
   2   3p3/2  1/2  -2   4      -1.63299410          968.333     0.355
   2   3p1/2  1/2   1   4      -1.68149596         5206.476    -0.355
   2   3p3/2  3/2  -2   3      -1.63259585         2965.789     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.959
                                      (S)             1.975
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001109

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02541747     -2023731.578    -0.991
   3   1s1/2  1/2  -1   2    -392.02538260      2023731.799     0.991
                                                      0.221    -0.000

   3   2s1/2 -1/2  -1   7     -42.98240813      -180152.385    -0.998
   3   2s1/2  1/2  -1   3     -42.98112907       180159.264     0.998
                                                      6.880    -0.000

   3   2p3/2 -3/2  -2   9     -35.58623020       -30275.051    -0.998
   3   2p3/2 -1/2  -2   3     -35.58589078       -10108.457    -0.331
   3   2p1/2 -1/2   1   5     -36.10583934       -52996.679     0.330
   3   2p3/2  1/2  -2   3     -35.58555178        10075.392     0.334
   3   2p1/2  1/2   1   3     -36.10617154        53028.565    -0.333
   3   2p3/2  3/2  -2   3     -35.58521322        30276.214     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93126117       -25386.401    -1.000
   3   3s1/2  1/2  -1   3      -3.92792488        25384.425     1.000
                                                     -1.976     0.000

   3   3p3/2 -3/2  -2  14      -2.01377094        -3598.810    -1.000
   3   3p3/2 -1/2  -2   4      -2.01263879        -1257.754    -0.285
   3   3p1/2 -1/2   1   5      -2.07303942        -6262.585     0.284
   3   3p3/2  1/2  -2   4      -2.01154767         1149.692     0.379
   3   3p1/2  1/2   1   4      -2.07413340         6371.080    -0.379
   3   3p3/2  3/2  -2   3      -2.01049341         3598.364     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.096
                                      (S)             5.124
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001114

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19866507     -2312156.542    -0.990
   4   1s1/2  1/2  -1   2    -430.19864153      2312155.847     0.990
                                                     -0.695     0.000

   4   2s1/2 -1/2  -1   7     -48.04385332      -209117.699    -0.998
   4   2s1/2  1/2  -1   3     -48.04870673       209090.292     0.998
                                                    -27.407     0.000

   4   2p3/2 -3/2  -2   9     -40.09874691       -35187.706    -0.998
   4   2p3/2 -1/2  -2   4     -40.10000323       -11670.262    -0.338
   4   2p1/2 -1/2   1   5     -40.73482978       -61936.961     0.337
   4   2p3/2  1/2  -2   3     -40.10126442        11787.697     0.327
   4   2p1/2  1/2   1   3     -40.73359709        61824.223    -0.326
   4   2p3/2  3/2  -2   3     -40.10253054        35183.079     0.998
                                                      0.070     0.000

   4   3s1/2 -1/2  -1  11      -4.48199277       -29930.499    -1.000
   4   3s1/2  1/2  -1   3      -4.49333389        29943.177     1.000
                                                     12.677    -0.000

   4   3p3/2 -3/2  -2  13      -2.37525815        -4282.279    -1.000
   4   3p3/2 -1/2  -2   4      -2.37858719        -1289.565    -0.451
   4   3p1/2 -1/2   1   5      -2.45962053        -7700.904     0.451
   4   3p3/2  1/2  -2   4      -2.38221698         1637.868     0.197
   4   3p1/2  1/2   1   4      -2.45597247         7349.727    -0.197
   4   3p3/2  3/2  -2   3      -2.38624736         4285.153     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -15.354
                                      (S)           -15.424
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001216

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41481167      -345275.121    -0.997
   5   1s1/2  1/2  -1   2    -109.41474654       345275.233     0.997
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1  12      -6.77154170       -23352.241    -1.000
   5   2s1/2  1/2  -1   3      -6.77146111        23352.256     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.98251890        -3547.474    -1.000
   5   2p3/2 -1/2  -2   4      -3.98248620        -1185.499    -0.331
   5   2p1/2 -1/2   1   5      -4.01481134        -6008.239     0.330
   5   2p3/2  1/2  -2   3      -3.98245357         1179.515     0.336
   5   2p1/2  1/2   1   3      -4.01484394         6014.206    -0.336
   5   2p3/2  3/2  -2   3      -3.98242101         3547.492     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.128
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64936262     -1761352.515    -0.992
   6   1s1/2  1/2  -1   2    -355.64934084      1761352.603     0.992
                                                      0.088    -0.000

   6   2s1/2 -1/2  -1   8     -38.16319358      -154126.159    -0.999
   6   2s1/2  1/2  -1   3     -38.16265981       154128.970     0.999
                                                      2.811    -0.000

   6   2p3/2 -3/2  -2  10     -31.29568283       -25845.340    -0.998
   6   2p3/2 -1/2  -2   3     -31.29553954        -8622.533    -0.332
   6   2p1/2 -1/2   1   5     -31.71838126       -45059.425     0.331
   6   2p3/2  1/2  -2   3     -31.29539635         8607.873     0.334
   6   2p1/2  1/2   1   3     -31.71852181        45073.603    -0.333
   6   2p3/2  3/2  -2   3     -31.29525325        25845.816     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39419147       -21261.754    -1.000
   6   3s1/2  1/2  -1   3      -3.39261932        21261.472     1.000
                                                     -0.282     0.000

   6   3p3/2 -3/2  -2  15      -1.66015678        -2975.698    -1.000
   6   3p3/2 -1/2  -2   4      -1.65962397        -1020.234    -0.304
   6   3p1/2 -1/2   1   5      -1.70740979        -5174.602     0.304
   6   3p3/2  1/2  -2   4      -1.65910279          966.091     0.362
   6   3p1/2  1/2   1   4      -1.70793146         5228.797    -0.361
   6   3p3/2  3/2  -2   3      -1.65859251         2975.633     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.598
                                      (S)             2.617
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001167

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05635844     -2023732.291    -0.991
   7   1s1/2  1/2  -1   2    -392.05633048      2023732.518     0.991
                                                      0.227    -0.000

   7   2s1/2 -1/2  -1   7     -43.01382354      -180152.880    -0.998
   7   2s1/2  1/2  -1   3     -43.01248307       180160.135     0.998
                                                      7.255    -0.000

   7   2p3/2 -3/2  -2   9     -35.61757861       -30274.990    -0.998
   7   2p3/2 -1/2  -2   3     -35.61722379       -10109.200    -0.331
   7   2p1/2 -1/2   1   5     -36.13715619       -52995.888     0.330
   7   2p3/2  1/2  -2   3     -35.61686944        10074.639     0.335
   7   2p1/2  1/2   1   3     -36.13750336        53029.207    -0.334
   7   2p3/2  3/2  -2   3     -35.61651557        30276.216     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95755486       -25418.604    -1.000
   7   3s1/2  1/2  -1   3      -3.95407442        25416.420     1.000
                                                     -2.185     0.000

   7   3p3/2 -3/2  -2  14      -2.03852367        -3606.659    -1.000
   7   3p3/2 -1/2  -2   4      -2.03734243        -1262.949    -0.283
   7   3p1/2 -1/2   1   5      -2.09786482        -6273.276     0.282
   7   3p3/2  1/2  -2   4      -2.03620568         1150.401     0.381
   7   3p1/2  1/2   1   4      -2.09900470         6386.309    -0.381
   7   3p3/2  3/2  -2   3      -2.03510877         3606.162     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.270
                                      (S)             5.297
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000916

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21776950     -2312161.124    -0.990
   8   1s1/2  1/2  -1   2    -430.21779958      2312159.373     0.990
                                                     -1.751     0.000

   8   2s1/2 -1/2  -1   7     -48.05836129      -209136.803    -0.998
   8   2s1/2  1/2  -1   3     -48.06922492       209076.166     0.998
                                                    -60.636     0.000

   8   2p3/2 -3/2  -2   9     -40.11403649       -35191.126    -0.998
   8   2p3/2 -1/2  -2   4     -40.11684586       -11599.314    -0.344
   8   2p1/2 -1/2   1   5     -40.75328019       -62006.343     0.343
   8   2p3/2  1/2  -2   3     -40.11967965        11863.229     0.321
   8   2p1/2  1/2   1   3     -40.75050936        61752.823    -0.320
   8   2p3/2  3/2  -2   3     -40.12253852        35180.885     0.998
                                                      0.155     0.000

   8   3s1/2 -1/2  -1  11      -4.49042718       -29939.171    -1.000
   8   3s1/2  1/2  -1   3      -4.51587923        29965.762     1.000
                                                     26.591    -0.000

   8   3p3/2 -3/2  -2  13      -2.38306207        -4284.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.38972920        -1200.063    -0.571
   8   3p1/2 -1/2   1   5      -2.47792653        -7800.483     0.571
   8   3p3/2  1/2  -2   4      -2.39761003         2004.618     0.011
   8   3p1/2  1/2   1   4      -2.47000745         6989.918    -0.011
   8   3p3/2  3/2  -2   3      -2.40778826         4290.925     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.640
                                      (S)           -35.797
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002209


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340528360
                  INT       -0.0340528360     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005509346
                  INT       -0.0005509346     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000099872
                  INT        0.0000099872     RAT   1.0000000000
 IT   2  charge   DNS       -0.0126586419
                  INT       -0.0126586419     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017405127
                  INT       -0.0017405127     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002352122
                  INT       -0.0002352122     RAT   1.0000000000
 IT   3  charge   DNS        0.0096579298
                  INT        0.0096579298     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047447267
                  INT       -0.0047447267     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000191858
                  INT        0.0000191858     RAT   1.0000000000
 IT   4  charge   DNS        0.0163358160
                  INT        0.0163358160     RAT   1.0000000000
 IT   4  spin     DNS       -0.0054007982
                  INT       -0.0054007982     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001212063
                  INT        0.0001212063     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338959317
                  INT       -0.0338959317     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005718743
                  INT       -0.0005718743     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000140980
                  INT       -0.0000140980     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560675235
                  INT       -0.0560675235     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026600563
                  INT       -0.0026600563     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000354501
                  INT       -0.0000354501     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556333319
                  INT       -0.0556333319     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036829691
                  INT       -0.0036829691     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000589737
                  INT       -0.0000589737     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438635183
                  INT       -0.0438635183     RAT   1.0000000000
 IT   8  spin     DNS        0.0045873510
                  INT        0.0045873510     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008271458
                  INT       -0.0008271458     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003601493
 <SCF>:     TOTDOSEF    27.4340132611  TOTDOSEFX   27.4340132611

 <CHRDNS>:  TOTNOS       9.0003601493  DQ           0.0003601493
 <CHRDNS>:  TOTDOS      27.4340132611  TOTDOSX     27.4340132611


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00036015 els.
 E_F CORRECTION     -0.00001313
 NEW FERMI ENERGY    0.70083940


  33 E= 0.7008 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0527    0.0026  -0.0010  -0.00000  0.00000    -2.68 s      0.14
  p    1.3802   1.5323    0.0101  -0.0045   0.00084 -0.00001     0.02 ns     0.00
  d    1.3491   0.3160    0.0443   0.0007  -0.00255 -0.00004    -0.01 cor    0.14
  f    0.3609   0.0596    0.0073   0.0005  -0.00054  0.00002   -0.01
 sum   3.1901   2.9605    0.0643  -0.0043  -0.00226 -0.00003    -2.67 v+c   -2.53
 E_band         1.28613483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1299   0.5632    0.0010  -0.0013  -0.00000  0.00000    -6.59 s      1.97
  p    2.3334   0.6541   -0.0947  -0.0022   0.00061 -0.00006    -0.06 ns    -0.02
  d   17.4827   2.6100   -0.9559  -0.0228   0.06318 -0.00071    -0.08 cor    1.96
  f    0.3596   0.0666    0.0069   0.0004  -0.00035  0.00002   -0.01
 sum  20.3056   3.8938   -1.0427  -0.0259   0.06344 -0.00075    -6.73 v+c   -4.77
 E_band         2.23332040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1255   0.6069    0.0013  -0.0017  -0.00000  0.00000    -8.61 s      5.12
  p    2.1495   0.7208   -0.0721  -0.0032   0.00079 -0.00005    -0.02 ns    -0.03
  d   16.0206   3.5948   -0.3987  -0.0575   0.04223  0.00052     0.34 cor    5.10
  f    0.3482   0.0633    0.0067   0.0004  -0.00038  0.00002   -0.01
 sum  18.6439   4.9857   -0.4628  -0.0620   0.04265  0.00050    -8.30 v+c   -3.20
 E_band         2.88120477 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6414    0.0011   0.0004  -0.00000 -0.00000     3.76 s    -15.42
  p    2.0807   0.7642   -0.0693  -0.0001   0.00094 -0.00007    -0.08 ns     0.07
  d   13.7701   4.5973   -0.6120   0.0808   0.06194 -0.00079    -0.62 cor  -15.35
  f    0.3365   0.0605    0.0071   0.0004  -0.00035  0.00002   -0.01
 sum  16.3120   6.0634   -0.6732   0.0815   0.06254 -0.00084     3.06 v+c  -12.29
 E_band         3.50834428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2444   1.0376    0.0124  -0.0008  -0.00000  0.00000    -1.93 s      0.13
  p    1.3114   1.5378    0.0124  -0.0037  -0.00004  0.00000     0.02 ns     0.00
  d    1.7684   0.3787   -0.0559  -0.0004  -0.00212 -0.00011     0.00 cor    0.13
  f    0.2975   0.0634   -0.0069   0.0000  -0.00073 -0.00001   -0.00
 sum   3.6217   3.0175   -0.0380  -0.0049  -0.00289 -0.00011    -1.91 v+c   -1.78
 E_band         1.25925127 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1972   0.5497    0.0066  -0.0011  -0.00000  0.00000    -5.02 s      2.62
  p    1.6933   0.7341   -0.0407  -0.0024  -0.00008 -0.00001     0.01 ns    -0.02
  d   10.7216   2.5894    0.0464  -0.0228  -0.00258 -0.00018     0.02 cor    2.60
  f    0.3252   0.0693   -0.0070  -0.0000  -0.00077 -0.00001   -0.00
 sum  12.9373   3.9424    0.0053  -0.0262  -0.00343 -0.00020    -4.98 v+c   -2.39
 E_band         2.15480265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2014   0.5901    0.0071  -0.0014  -0.00000  0.00000    -6.65 s      5.30
  p    1.6210   0.7911   -0.0316  -0.0030  -0.00010 -0.00000     0.03 ns    -0.03
  d   15.9329   3.5850    0.2744  -0.0499  -0.01229  0.00026     0.24 cor    5.27
  f    0.3122   0.0662   -0.0069  -0.0000  -0.00075 -0.00001   -0.00
 sum  18.0674   5.0324    0.2430  -0.0543  -0.01313  0.00025    -6.39 v+c   -1.12
 E_band         2.79589629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.6184    0.0073   0.0028  -0.00000 -0.00000    16.89 s    -35.80
  p    1.6139   0.8218   -0.0349   0.0032   0.00001 -0.00005    -0.09 ns     0.16
  d   21.6705   4.6087    1.4542   0.3282   0.10226 -0.00551    -3.52 cor  -35.64
  f    0.2997   0.0633   -0.0061   0.0001  -0.00072 -0.00001   -0.01
 sum  23.7921   6.1123    1.4204   0.3344   0.10155 -0.00556    13.27 v+c  -22.37
 E_band         3.44719480 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4340   9.0000             0.0540           -0.00146
 E_band         4.87918277 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960452864369225     
 <SCF>:   QEL    21.893812902806463     
 <SCF>:   QEL    22.985749095914475     
 <SCF>:   QEL    24.063376257159408     
 <SCF>:   QEL    13.017502570302314     
 <SCF>:   QEL    21.942416815207881     
 <SCF>:   QEL    23.032418228460376     
 <SCF>:   QEL    24.112269437549159     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96045  -0.03955   0.00000    1  -0.00952   0.00667
       2   721  22  21.89381  -0.10619   0.00000    1  -0.00952   0.00667
       3   721  23  22.98575  -0.01425   0.00000    1  -0.00952   0.00667
       4   721  24  24.06338   0.06338   0.00000    1  -0.00952   0.00667
       5   721  13  13.01750   0.01750   0.00000    2   0.00952  -0.00667
       6   721  22  21.94242  -0.05758  -0.00000    2   0.00952  -0.00667
       7   721  23  23.03242   0.03242  -0.00000    2   0.00952  -0.00667
       8   721  24  24.11227   0.11227   0.00000    2   0.00952  -0.00667

     total energy       -3090.30449784

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751012
 *******************************************************************************

     rms-error for type  1:  V =  9.3607D-04     B =  8.5325D-04
     rms-error for type  2:  V =  7.7702D-03     B =  6.6629D-04
     rms-error for type  3:  V =  4.3256D-03     B =  8.3204D-04
     rms-error for type  4:  V =  5.5432D-03     B =  1.0821D-02
     rms-error for type  5:  V =  2.1152D-03     B =  6.8762D-04
     rms-error for type  6:  V =  1.1464D-03     B =  9.6861D-04
     rms-error for type  7:  V =  7.8932D-04     B =  8.6382D-04
     rms-error for type  8:  V =  2.4933D-03     B =  4.7455D-03
     iter.  23     average:  V =  7.7702D-03     B =  1.0821D-02

     execution time for last iteration        14.197 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  23 ERR 0.777E-02 0.108E-01 EF  0.70084 -0.00001 D  27.434 M   0.0540  -0.0015
     ETOT      -3090.30449784    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386192     2     2    core     -
          Al     1  13   2  s  1/2      -6.750529     2     4    core     -
          Al     1  13   2  p  1/2      -3.993597
          Al     1  13   2  p  3/2      -3.961277     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615815     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126904     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682702
          Ti     2  22   2  p  3/2     -31.259705     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364995     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681278
          Ti     2  22   3  p  3/2      -1.633195     6    18    core     -

          V      3  23   1  s  1/2    -392.025515     2     2    core     -
          V      3  23   2  s  1/2     -42.981815     2     4    core     -
          V      3  23   2  p  1/2     -36.106060
          V      3  23   2  p  3/2     -35.585777     6    10    core     -
          V      3  23   3  s  1/2      -3.929588     2    12    core     -
          V      3  23   3  p  1/2      -2.073543
          V      3  23   3  p  3/2      -2.012127     6    18    core     -

          Cr     4  24   1  s  1/2    -430.198912     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046412     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734357
          Cr     4  24   2  p  3/2     -40.100786     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457447
          Cr     4  24   3  p  3/2      -2.380753     6    18    core     -

          Al     5  13   1  s  1/2    -109.414780     2     2    core     -
          Al     5  13   2  s  1/2      -6.771477     2     4    core     -
          Al     5  13   2  p  1/2      -4.014805
          Al     5  13   2  p  3/2      -3.982448     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649393     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162928     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718457
          Ti     6  22   2  p  3/2     -31.295473     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393394     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707649
          Ti     6  22   3  p  3/2      -1.659365     6    18    core     -

          V      7  23   1  s  1/2    -392.056422     2     2    core     -
          V      7  23   2  s  1/2     -43.013180     2     4    core     -
          V      7  23   2  p  1/2     -36.137363
          V      7  23   2  p  3/2     -35.617080     6    10    core     -
          V      7  23   3  s  1/2      -3.955809     2    12    core     -
          V      7  23   3  p  1/2      -2.098388
          V      7  23   3  p  3/2      -2.036811     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217985     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063889     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751979
          Cr     8  24   2  p  3/2     -40.118396     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503154     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472211
          Cr     8  24   3  p  3/2      -2.395424     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38622902      -345270.627    -0.997
   1   1s1/2  1/2  -1   2    -109.38615495       345270.768     0.997
                                                      0.141    -0.000

   1   2s1/2 -1/2  -1  12      -6.75057323       -23336.224    -1.000
   1   2s1/2  1/2  -1   3      -6.75048391        23336.220     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96133125        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96129482        -1184.567    -0.330
   1   2p1/2 -1/2   1   5      -3.99357868        -6001.467     0.330
   1   2p3/2  1/2  -2   3      -3.96125847         1177.899     0.336
   1   2p1/2  1/2   1   3      -3.99361500         6008.119    -0.336
   1   2p3/2  3/2  -2   3      -3.96122220         3543.659     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61582864     -1761354.559    -0.992
   2   1s1/2  1/2  -1   2    -355.61580175      1761354.623     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12711240      -154127.772    -0.999
   2   2s1/2  1/2  -1   3     -38.12669480       154129.918     0.999
                                                      2.147    -0.000

   2   2p3/2 -3/2  -2  10     -31.25987450       -25846.052    -0.998
   2   2p3/2 -1/2  -2   3     -31.25976146        -8621.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68264611       -45062.090     0.331
   2   2p3/2  1/2  -2   3     -31.25964848         8609.634     0.333
   2   2p1/2  1/2   1   3     -31.68275708        45073.290    -0.333
   2   2p3/2  3/2  -2   3     -31.25953556        25846.415     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36560668       -21219.179    -1.000
   2   3s1/2  1/2  -1   3      -3.36438328        21218.949     1.000
                                                     -0.230     0.000

   2   3p3/2 -3/2  -2  14      -1.63380357        -2965.832    -1.000
   2   3p3/2 -1/2  -2   4      -1.63339079        -1010.467    -0.310
   2   3p1/2 -1/2   1   5      -1.68108156        -5164.291     0.310
   2   3p3/2  1/2  -2   4      -1.63298504          968.290     0.355
   2   3p1/2  1/2   1   4      -1.68148769         5206.505    -0.355
   2   3p3/2  3/2  -2   3      -1.63258597         2965.782     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.964
                                      (S)             1.980
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001111

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02553280     -2023731.669    -0.991
   3   1s1/2  1/2  -1   2    -392.02549811      2023731.890     0.991
                                                      0.221    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245638      -180152.520    -0.998
   3   2s1/2  1/2  -1   3     -42.98117439       180159.417     0.998
                                                      6.897    -0.000

   3   2p3/2 -3/2  -2   9     -35.58628615       -30275.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.58594597       -10108.504    -0.331
   3   2p1/2 -1/2   1   5     -36.10589442       -52996.700     0.330
   3   2p3/2  1/2  -2   3     -35.58560623        10075.367     0.334
   3   2p1/2  1/2   1   3     -36.10622736        53028.656    -0.333
   3   2p3/2  3/2  -2   3     -35.58526693        30276.248     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93126037       -25386.451    -1.000
   3   3s1/2  1/2  -1   3      -3.92791638        25384.469     1.000
                                                     -1.982     0.000

   3   3p3/2 -3/2  -2  14      -2.01376991        -3598.819    -1.000
   3   3p3/2 -1/2  -2   4      -2.01263510        -1257.900    -0.284
   3   3p1/2 -1/2   1   5      -2.07303374        -6262.456     0.284
   3   3p3/2  1/2  -2   4      -2.01154149         1149.591     0.380
   3   3p1/2  1/2   1   4      -2.07413021         6371.200    -0.379
   3   3p3/2  3/2  -2   3      -2.01048491         3598.371     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.108
                                      (S)             5.136
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001116

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19892328     -2312156.707    -0.990
   4   1s1/2  1/2  -1   2    -430.19889983      2312156.022     0.990
                                                     -0.685     0.000

   4   2s1/2 -1/2  -1   7     -48.04401612      -209117.829    -0.998
   4   2s1/2  1/2  -1   3     -48.04880714       209090.773     0.998
                                                    -27.057     0.000

   4   2p3/2 -3/2  -2   9     -40.09891858       -35187.742    -0.998
   4   2p3/2 -1/2  -2   4     -40.10015879       -11671.027    -0.338
   4   2p1/2 -1/2   1   5     -40.73497035       -61936.363     0.337
   4   2p3/2  1/2  -2   3     -40.10140374        11786.950     0.327
   4   2p1/2  1/2   1   3     -40.73375353        61825.078    -0.326
   4   2p3/2  3/2  -2   3     -40.10265349        35183.174     0.998
                                                      0.069     0.000

   4   3s1/2 -1/2  -1  11      -4.48206852       -29930.767    -1.000
   4   3s1/2  1/2  -1   3      -4.49326345        29943.288     1.000
                                                     12.521    -0.000

   4   3p3/2 -3/2  -2  13      -2.37532951        -4282.333    -1.000
   4   3p3/2 -1/2  -2   4      -2.37861959        -1290.951    -0.450
   4   3p1/2 -1/2   1   5      -2.45958951        -7699.577     0.450
   4   3p3/2  1/2  -2   4      -2.38220335         1634.688     0.199
   4   3p1/2  1/2   1   4      -2.45598771         7353.002    -0.199
   4   3p3/2  3/2  -2   3      -2.38617683         4285.172     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -15.152
                                      (S)           -15.221
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001200

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41481251      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41474810       345275.253     0.997
                                                      0.111    -0.000

   5   2s1/2 -1/2  -1  12      -6.77151726       -23352.249    -1.000
   5   2s1/2  1/2  -1   3      -6.77143752        23352.265     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.98249607        -3547.477    -1.000
   5   2p3/2 -1/2  -2   4      -3.98246371        -1185.469    -0.331
   5   2p1/2 -1/2   1   5      -4.01478923        -6008.275     0.330
   5   2p3/2  1/2  -2   3      -3.98243142         1179.547     0.336
   5   2p1/2  1/2   1   3      -4.01482149         6014.180    -0.336
   5   2p3/2  3/2  -2   3      -3.98239919         3547.495     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64940353     -1761352.568    -0.992
   6   1s1/2  1/2  -1   2    -355.64938189      1761352.656     0.992
                                                      0.088    -0.000

   6   2s1/2 -1/2  -1   8     -38.16319310      -154126.236    -0.999
   6   2s1/2  1/2  -1   3     -38.16266251       154129.030     0.999
                                                      2.794    -0.000

   6   2p3/2 -3/2  -2  10     -31.29568698       -25845.357    -0.998
   6   2p3/2 -1/2  -2   3     -31.29554454        -8622.495    -0.332
   6   2p1/2 -1/2   1   5     -31.71838739       -45059.496     0.331
   6   2p3/2  1/2  -2   3     -31.29540219         8607.922     0.334
   6   2p1/2  1/2   1   3     -31.71852711        45073.590    -0.333
   6   2p3/2  3/2  -2   3     -31.29525994        25845.831     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39417557       -21261.730    -1.000
   6   3s1/2  1/2  -1   3      -3.39261256        21261.450     1.000
                                                     -0.280     0.000

   6   3p3/2 -3/2  -2  15      -1.66014225        -2975.692    -1.000
   6   3p3/2 -1/2  -2   4      -1.65961258        -1020.061    -0.304
   6   3p1/2 -1/2   1   5      -1.70740106        -5174.764     0.304
   6   3p3/2  1/2  -2   4      -1.65909441          966.231     0.361
   6   3p1/2  1/2   1   4      -1.70791972         5228.645    -0.361
   6   3p3/2  3/2  -2   3      -1.65858702         2975.628     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.584
                                      (S)             2.602
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001162

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05643592     -2023732.359    -0.991
   7   1s1/2  1/2  -1   2    -392.05640821      2023732.585     0.991
                                                      0.226    -0.000

   7   2s1/2 -1/2  -1   7     -43.01384851      -180152.992    -0.998
   7   2s1/2  1/2  -1   3     -43.01251238       180160.225     0.998
                                                      7.233    -0.000

   7   2p3/2 -3/2  -2   9     -35.61760982       -30275.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61725617       -10109.150    -0.331
   7   2p1/2 -1/2   1   5     -36.13719017       -52995.984     0.330
   7   2p3/2  1/2  -2   3     -35.61690299        10074.703     0.334
   7   2p1/2  1/2   1   3     -36.13753620        53029.193    -0.334
   7   2p3/2  3/2  -2   3     -35.61655028        30276.238     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95754393       -25418.621    -1.000
   7   3s1/2  1/2  -1   3      -3.95407464        25416.442     1.000
                                                     -2.179     0.000

   7   3p3/2 -3/2  -2  14      -2.03851308        -3606.661    -1.000
   7   3p3/2 -1/2  -2   4      -2.03733577        -1262.739    -0.283
   7   3p1/2 -1/2   1   5      -2.09786133        -6273.493     0.283
   7   3p3/2  1/2  -2   4      -2.03620267         1150.554     0.381
   7   3p1/2  1/2   1   4      -2.09899756         6386.162    -0.381
   7   3p3/2  3/2  -2   3      -2.03510916         3606.166     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.253
                                      (S)             5.280
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000913

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21797008     -2312161.265    -0.990
   8   1s1/2  1/2  -1   2    -430.21800034      2312159.518     0.990
                                                     -1.748     0.000

   8   2s1/2 -1/2  -1   7     -48.05846947      -209136.978    -0.998
   8   2s1/2  1/2  -1   3     -48.06930855       209076.481     0.998
                                                    -60.498     0.000

   8   2p3/2 -3/2  -2   9     -40.11415478       -35191.168    -0.998
   8   2p3/2 -1/2  -2   4     -40.11695788       -11599.617    -0.344
   8   2p1/2 -1/2   1   5     -40.75338675       -62006.163     0.343
   8   2p3/2  1/2  -2   3     -40.11978529        11862.938     0.321
   8   2p1/2  1/2   1   3     -40.75062216        61753.213    -0.320
   8   2p3/2  3/2  -2   3     -40.12263767        35180.950     0.998
                                                      0.155     0.000

   8   3s1/2 -1/2  -1  11      -4.49045661       -29939.318    -1.000
   8   3s1/2  1/2  -1   3      -4.51585148        29965.848     1.000
                                                     26.530    -0.000

   8   3p3/2 -3/2  -2  13      -2.38308975        -4284.943    -1.000
   8   3p3/2 -1/2  -2   4      -2.38974498        -1200.289    -0.571
   8   3p1/2 -1/2   1   5      -2.47791094        -7800.296     0.570
   8   3p3/2  1/2  -2   4      -2.39760965         2002.939     0.012
   8   3p1/2  1/2   1   4      -2.47000811         6991.650    -0.012
   8   3p3/2  3/2  -2   3      -2.40776041         4290.940     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.560
                                      (S)           -35.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002204


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340467639
                  INT       -0.0340467639     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005476408
                  INT       -0.0005476408     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000099457
                  INT        0.0000099457     RAT   1.0000000000
 IT   2  charge   DNS       -0.0126772916
                  INT       -0.0126772916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017402594
                  INT       -0.0017402594     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002341359
                  INT       -0.0002341359     RAT   1.0000000000
 IT   3  charge   DNS        0.0096665641
                  INT        0.0096665641     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047416654
                  INT       -0.0047416654     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000195571
                  INT        0.0000195571     RAT   1.0000000000
 IT   4  charge   DNS        0.0163641881
                  INT        0.0163641881     RAT   1.0000000000
 IT   4  spin     DNS       -0.0053849313
                  INT       -0.0053849313     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001200251
                  INT        0.0001200251     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338917914
                  INT       -0.0338917914     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005694230
                  INT       -0.0005694230     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000139630
                  INT       -0.0000139630     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560515619
                  INT       -0.0560515619     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026456503
                  INT       -0.0026456503     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000350304
                  INT       -0.0000350304     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556105557
                  INT       -0.0556105557     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036560475
                  INT       -0.0036560475     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000588469
                  INT       -0.0000588469     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438416360
                  INT       -0.0438416360     RAT   1.0000000000
 IT   8  spin     DNS        0.0046039836
                  INT        0.0046039836     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008248940
                  INT       -0.0008248940     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998850149
 <SCF>:     TOTDOSEF    27.4380944876  TOTDOSEFX   27.4380944876

 <CHRDNS>:  TOTNOS       8.9998850149  DQ          -0.0001149851
 <CHRDNS>:  TOTDOS      27.4380944876  TOTDOSX     27.4380944876


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00011499 els.
 E_F CORRECTION      0.00000419
 NEW FERMI ENERGY    0.70084359


  33 E= 0.7008 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   1.0527    0.0026  -0.0010  -0.00000  0.00000    -2.66 s      0.14
  p    1.3806   1.5323    0.0103  -0.0045   0.00084 -0.00001     0.02 ns     0.00
  d    1.3489   0.3160    0.0443   0.0007  -0.00254 -0.00004    -0.01 cor    0.14
  f    0.3609   0.0596    0.0073   0.0005  -0.00054  0.00002   -0.01
 sum   3.1903   2.9605    0.0645  -0.0043  -0.00224 -0.00003    -2.66 v+c   -2.52
 E_band         1.28615233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1300   0.5632    0.0010  -0.0013  -0.00000  0.00000    -6.56 s      1.98
  p    2.3347   0.6541   -0.0939  -0.0022   0.00060 -0.00006    -0.06 ns    -0.02
  d   17.4892   2.6100   -0.9547  -0.0228   0.06300 -0.00070    -0.08 cor    1.96
  f    0.3596   0.0666    0.0069   0.0004  -0.00035  0.00002   -0.01
 sum  20.3134   3.8939   -1.0407  -0.0259   0.06325 -0.00074    -6.70 v+c   -4.74
 E_band         2.23336059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1256   0.6069    0.0013  -0.0017  -0.00000  0.00000    -8.59 s      5.14
  p    2.1507   0.7208   -0.0714  -0.0032   0.00078 -0.00005    -0.02 ns    -0.03
  d   16.0287   3.5948   -0.3971  -0.0576   0.04196  0.00053     0.35 cor    5.11
  f    0.3481   0.0633    0.0067   0.0004  -0.00037  0.00002   -0.01
 sum  18.6531   4.9858   -0.4605  -0.0621   0.04237  0.00050    -8.28 v+c   -3.17
 E_band         2.88122732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6414    0.0011   0.0004  -0.00000 -0.00000     3.67 s    -15.22
  p    2.0818   0.7642   -0.0686  -0.0001   0.00094 -0.00007    -0.08 ns     0.07
  d   13.7751   4.5973   -0.6049   0.0794   0.06136 -0.00078    -0.61 cor  -15.15
  f    0.3365   0.0605    0.0071   0.0004  -0.00035  0.00002   -0.01
 sum  16.3181   6.0633   -0.6654   0.0801   0.06195 -0.00083     2.98 v+c  -12.17
 E_band         3.50835762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2444   1.0376    0.0124  -0.0007  -0.00000  0.00000    -1.90 s      0.13
  p    1.3117   1.5378    0.0125  -0.0037  -0.00004  0.00000     0.02 ns     0.00
  d    1.7688   0.3787   -0.0555  -0.0004  -0.00209 -0.00011     0.00 cor    0.13
  f    0.2976   0.0634   -0.0068   0.0000  -0.00073 -0.00001   -0.00
 sum   3.6226   3.0175   -0.0374  -0.0049  -0.00286 -0.00011    -1.88 v+c   -1.75
 E_band         1.25926221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1972   0.5497    0.0066  -0.0010  -0.00000  0.00000    -4.98 s      2.60
  p    1.6941   0.7341   -0.0402  -0.0024  -0.00008 -0.00001     0.01 ns    -0.02
  d   10.7223   2.5893    0.0485  -0.0226  -0.00266 -0.00018     0.02 cor    2.58
  f    0.3253   0.0693   -0.0069  -0.0000  -0.00076 -0.00001   -0.00
 sum  12.9389   3.9424    0.0080  -0.0260  -0.00351 -0.00020    -4.95 v+c   -2.36
 E_band         2.15481550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2014   0.5901    0.0071  -0.0014  -0.00000  0.00000    -6.61 s      5.28
  p    1.6218   0.7911   -0.0311  -0.0030  -0.00010 -0.00000     0.03 ns    -0.03
  d   15.9323   3.5850    0.2759  -0.0496  -0.01235  0.00026     0.23 cor    5.25
  f    0.3123   0.0662   -0.0069  -0.0000  -0.00074 -0.00001   -0.00
 sum  18.0677   5.0324    0.2451  -0.0540  -0.01319  0.00025    -6.35 v+c   -1.10
 E_band         2.79591976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.6184    0.0073   0.0028  -0.00000 -0.00000    16.87 s    -35.72
  p    1.6146   0.8218   -0.0345   0.0032   0.00000 -0.00005    -0.09 ns     0.16
  d   21.6664   4.6087    1.4504   0.3277   0.10200 -0.00549    -3.51 cor  -35.56
  f    0.2998   0.0633   -0.0061   0.0001  -0.00071 -0.00001   -0.01
 sum  23.7888   6.1123    1.4172   0.3338   0.10129 -0.00555    13.26 v+c  -22.30
 E_band         3.44723164 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4381   9.0000             0.0536           -0.00145
 E_band         4.87922265 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960471378391185     
 <SCF>:   QEL    21.893864403057574     
 <SCF>:   QEL    22.985755565906210     
 <SCF>:   QEL    24.063322415483817     
 <SCF>:   QEL    13.017490101563446     
 <SCF>:   QEL    21.942414494279404     
 <SCF>:   QEL    23.032424192260002     
 <SCF>:   QEL    24.112276939652219     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96047  -0.03953   0.00000    1  -0.00952   0.00667
       2   721  22  21.89386  -0.10614   0.00000    1  -0.00952   0.00667
       3   721  23  22.98576  -0.01424   0.00000    1  -0.00952   0.00667
       4   721  24  24.06332   0.06332  -0.00000    1  -0.00952   0.00667
       5   721  13  13.01749   0.01749   0.00000    2   0.00952  -0.00667
       6   721  22  21.94241  -0.05759  -0.00000    2   0.00952  -0.00667
       7   721  23  23.03242   0.03242   0.00000    2   0.00952  -0.00667
       8   721  24  24.11228   0.11228   0.00000    2   0.00952  -0.00667

     total energy       -3090.30449848

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751013
 *******************************************************************************

     rms-error for type  1:  V =  1.0758D-03     B =  8.4890D-04
     rms-error for type  2:  V =  7.0577D-03     B =  6.4263D-04
     rms-error for type  3:  V =  4.2266D-03     B =  8.1182D-04
     rms-error for type  4:  V =  4.7826D-03     B =  1.0722D-02
     rms-error for type  5:  V =  1.9548D-03     B =  6.7889D-04
     rms-error for type  6:  V =  1.1559D-03     B =  9.7278D-04
     rms-error for type  7:  V =  7.5730D-04     B =  8.8805D-04
     rms-error for type  8:  V =  2.5039D-03     B =  4.6962D-03
     iter.  24     average:  V =  7.0577D-03     B =  1.0722D-02

     execution time for last iteration        14.202 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  24 ERR 0.706E-02 0.107E-01 EF  0.70084  0.00000 D  27.438 M   0.0536  -0.0014
     ETOT      -3090.30449848    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386206     2     2    core     -
          Al     1  13   2  s  1/2      -6.750644     2     4    core     -
          Al     1  13   2  p  1/2      -3.993689
          Al     1  13   2  p  3/2      -3.961369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615638     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126525     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682339
          Ti     2  22   2  p  3/2     -31.259341     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364846     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681156
          Ti     2  22   3  p  3/2      -1.633077     6    18    core     -

          V      3  23   1  s  1/2    -392.025869     2     2    core     -
          V      3  23   2  s  1/2     -42.981769     2     4    core     -
          V      3  23   2  p  1/2     -36.106058
          V      3  23   2  p  3/2     -35.585771     6    10    core     -
          V      3  23   3  s  1/2      -3.929499     2    12    core     -
          V      3  23   3  p  1/2      -2.073469
          V      3  23   3  p  3/2      -2.012055     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200464     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047014     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735081
          Cr     4  24   2  p  3/2     -40.101501     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487691     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457469
          Cr     4  24   3  p  3/2      -2.380773     6    18    core     -

          Al     5  13   1  s  1/2    -109.415000     2     2    core     -
          Al     5  13   2  s  1/2      -6.771748     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649308     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162687     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718229
          Ti     6  22   2  p  3/2     -31.295244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393306     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707576
          Ti     6  22   3  p  3/2      -1.659293     6    18    core     -

          V      7  23   1  s  1/2    -392.056684     2     2    core     -
          V      7  23   2  s  1/2     -43.013157     2     4    core     -
          V      7  23   2  p  1/2     -36.137369
          V      7  23   2  p  3/2     -35.617084     6    10    core     -
          V      7  23   3  s  1/2      -3.955769     2    12    core     -
          V      7  23   3  p  1/2      -2.098356
          V      7  23   3  p  3/2      -2.036780     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219200     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064321     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752509
          Cr     8  24   2  p  3/2     -40.118918     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503204     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472261
          Cr     8  24   3  p  3/2      -2.395474     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623911      -345270.842    -0.997
   1   1s1/2  1/2  -1   2    -109.38617349       345270.968     0.997
                                                      0.126    -0.000

   1   2s1/2 -1/2  -1  12      -6.75068381       -23336.038    -1.000
   1   2s1/2  1/2  -1   3      -6.75060494        23336.035     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96141737        -3543.606    -1.000
   1   2p3/2 -1/2  -2   4      -3.96138516        -1184.165    -0.331
   1   2p1/2 -1/2   1   5      -3.99367280        -6001.790     0.330
   1   2p3/2  1/2  -2   3      -3.96135302         1178.269     0.336
   1   2p1/2  1/2   1   3      -3.99370492         6007.673    -0.336
   1   2p3/2  3/2  -2   3      -3.96132094         3543.619     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.122
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61565038     -1761354.974    -0.992
   2   1s1/2  1/2  -1   2    -355.61562499      1761355.047     0.992
                                                      0.072    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674319      -154127.908    -0.999
   2   2s1/2  1/2  -1   3     -38.12630595       154130.172     0.999
                                                      2.264    -0.000

   2   2p3/2 -3/2  -2  10     -31.25951857       -25846.099    -0.998
   2   2p3/2 -1/2  -2   3     -31.25940044        -8621.482    -0.332
   2   2p1/2 -1/2   1   5     -31.68228117       -45061.940     0.331
   2   2p3/2  1/2  -2   3     -31.25928237         8609.393     0.334
   2   2p1/2  1/2   1   3     -31.68239712        45073.641    -0.333
   2   2p3/2  3/2  -2   3     -31.25916437        25846.482     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36548802       -21218.181    -1.000
   2   3s1/2  1/2  -1   3      -3.36420314        21217.944     1.000
                                                     -0.237     0.000

   2   3p3/2 -3/2  -2  14      -1.63371623        -2965.625    -1.000
   2   3p3/2 -1/2  -2   4      -1.63328240        -1011.535    -0.309
   2   3p1/2 -1/2   1   5      -1.68095078        -5162.794     0.309
   2   3p3/2  1/2  -2   4      -1.63285632          967.243     0.357
   2   3p1/2  1/2   1   4      -1.68137725         5207.126    -0.356
   2   3p3/2  3/2  -2   3      -1.63243761         2965.573     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.082
                                      (S)             2.099
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001165

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02588482     -2023732.355    -0.991
   3   1s1/2  1/2  -1   2    -392.02585279      2023732.585     0.991
                                                      0.231    -0.000

   3   2s1/2 -1/2  -1   7     -42.98244390      -180153.030    -0.998
   3   2s1/2  1/2  -1   3     -42.98109379       180160.322     0.998
                                                      7.292    -0.000

   3   2p3/2 -3/2  -2   9     -35.58630648       -30275.214    -0.998
   3   2p3/2 -1/2  -2   3     -35.58594870       -10109.421    -0.331
   3   2p1/2 -1/2   1   5     -36.10588311       -52996.162     0.330
   3   2p3/2  1/2  -2   3     -35.58559140        10074.571     0.335
   3   2p1/2  1/2   1   3     -36.10623321        53029.763    -0.334
   3   2p3/2  3/2  -2   3     -35.58523458        30276.447     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93125991       -25385.972    -1.000
   3   3s1/2  1/2  -1   3      -3.92773770        25383.852     1.000
                                                     -2.120     0.000

   3   3p3/2 -3/2  -2  14      -2.01378451        -3598.721    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258752        -1261.185    -0.282
   3   3p1/2 -1/2   1   5      -2.07293499        -6258.920     0.282
   3   3p3/2  1/2  -2   4      -2.01143632         1147.141     0.382
   3   3p1/2  1/2   1   4      -2.07408925         6373.430    -0.382
   3   3p3/2  3/2  -2   3      -2.01032605         3598.240     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.373
                                      (S)             5.403
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001164

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20047707     -2312157.979    -0.990
   4   1s1/2  1/2  -1   2    -430.20045164      2312157.476     0.990
                                                     -0.503     0.000

   4   2s1/2 -1/2  -1   7     -48.04518723      -209116.729    -0.998
   4   2s1/2  1/2  -1   3     -48.04884146       209096.030     0.998
                                                    -20.699     0.000

   4   2p3/2 -3/2  -2   9     -40.10007777       -35187.669    -0.998
   4   2p3/2 -1/2  -2   4     -40.10102354       -11684.773    -0.337
   4   2p1/2 -1/2   1   5     -40.73554731       -61924.126     0.336
   4   2p3/2  1/2  -2   3     -40.10197207        11773.092     0.329
   4   2p1/2  1/2   1   3     -40.73462031        61839.355    -0.328
   4   2p3/2  3/2  -2   3     -40.10292339        35184.175     0.998
                                                      0.053     0.000

   4   3s1/2 -1/2  -1  11      -4.48343185       -29932.548    -1.000
   4   3s1/2  1/2  -1   3      -4.49195072        29942.333     1.000
                                                      9.784    -0.000

   4   3p3/2 -3/2  -2  13      -2.37665032        -4282.737    -1.000
   4   3p3/2 -1/2  -2   4      -2.37920842        -1317.985    -0.424
   4   3p1/2 -1/2   1   5      -2.45904096        -7672.432     0.423
   4   3p3/2  1/2  -2   4      -2.38194299         1578.436     0.233
   4   3p1/2  1/2   1   4      -2.45629229         7409.759    -0.232
   4   3p3/2  3/2  -2   3      -2.38489644         4284.958     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.366
                                      (S)           -11.418
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000890

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41502728      -345275.389    -0.997
   5   1s1/2  1/2  -1   2    -109.41497357       345275.488     0.997
                                                      0.098    -0.000

   5   2s1/2 -1/2  -1  12      -6.77178149       -23352.155    -1.000
   5   2s1/2  1/2  -1   3      -6.77171413        23352.175     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98273751        -3547.462    -1.000
   5   2p3/2 -1/2  -2   4      -3.98271008        -1185.011    -0.331
   5   2p1/2 -1/2   1   5      -4.01504029        -6008.701     0.331
   5   2p3/2  1/2  -2   3      -3.98268269         1179.988     0.335
   5   2p1/2  1/2   1   3      -4.01506765         6013.708    -0.335
   5   2p3/2  3/2  -2   3      -3.98265535         3547.479     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.118
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64931798     -1761352.936    -0.992
   6   1s1/2  1/2  -1   2    -355.64929854      1761353.022     0.992
                                                      0.086    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293293      -154126.505    -0.999
   6   2s1/2  1/2  -1   3     -38.16244183       154129.098     0.999
                                                      2.593    -0.000

   6   2p3/2 -3/2  -2  10     -31.29544169       -25845.420    -0.998
   6   2p3/2 -1/2  -2   3     -31.29530988        -8621.965    -0.332
   6   2p1/2 -1/2   1   5     -31.71816410       -45060.103     0.331
   6   2p3/2  1/2  -2   3     -31.29517815         8608.479     0.334
   6   2p1/2  1/2   1   3     -31.71829339        45073.144    -0.333
   6   2p3/2  3/2  -2   3     -31.29504651        25845.859     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39403090       -21261.073    -1.000
   6   3s1/2  1/2  -1   3      -3.39258081        21260.820     1.000
                                                     -0.253     0.000

   6   3p3/2 -3/2  -2  15      -1.66001497        -2975.564    -1.000
   6   3p3/2 -1/2  -2   4      -1.65952405        -1017.914    -0.306
   6   3p1/2 -1/2   1   5      -1.70734454        -5176.658     0.306
   6   3p3/2  1/2  -2   4      -1.65904300          967.947     0.359
   6   3p1/2  1/2   1   4      -1.70782601         5226.668    -0.359
   6   3p3/2  3/2  -2   3      -1.65857127         2975.508     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.410
                                      (S)             2.427
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001097

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05669564     -2023732.909    -0.991
   7   1s1/2  1/2  -1   2    -392.05667177      2023733.127     0.991
                                                      0.218    -0.000

   7   2s1/2 -1/2  -1   7     -43.01380582      -180153.588    -0.998
   7   2s1/2  1/2  -1   3     -43.01250907       180160.632     0.998
                                                      7.043    -0.000

   7   2p3/2 -3/2  -2   9     -35.61759808       -30275.146    -0.998
   7   2p3/2 -1/2  -2   3     -35.61725522       -10108.661    -0.331
   7   2p1/2 -1/2   1   5     -36.13720207       -52996.698     0.330
   7   2p3/2  1/2  -2   3     -35.61691279        10075.263     0.334
   7   2p1/2  1/2   1   3     -36.13753753        53028.889    -0.333
   7   2p3/2  3/2  -2   3     -35.61657080        30276.337     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95745276       -25418.200    -1.000
   7   3s1/2  1/2  -1   3      -3.95408470        25416.054     1.000
                                                     -2.146     0.000

   7   3p3/2 -3/2  -2  14      -2.03843230        -3606.581    -1.000
   7   3p3/2 -1/2  -2   4      -2.03729087        -1260.799    -0.284
   7   3p1/2 -1/2   1   5      -2.09784356        -6275.280     0.284
   7   3p3/2  1/2  -2   4      -2.03619103         1151.922     0.380
   7   3p1/2  1/2   1   4      -2.09894648         6384.633    -0.379
   7   3p3/2  3/2  -2   3      -2.03512854         3606.094     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.090
                                      (S)             5.115
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000887

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21918422     -2312162.389    -0.990
   8   1s1/2  1/2  -1   2    -430.21921480      2312160.715     0.990
                                                     -1.674     0.000

   8   2s1/2 -1/2  -1   7     -48.05912545      -209137.385    -0.998
   8   2s1/2  1/2  -1   3     -48.06951707       209079.384     0.998
                                                    -58.001     0.000

   8   2p3/2 -3/2  -2   9     -40.11485223       -35191.330    -0.998
   8   2p3/2 -1/2  -2   4     -40.11754067       -11604.963    -0.344
   8   2p1/2 -1/2   1   5     -40.75385779       -62001.807     0.343
   8   2p3/2  1/2  -2   3     -40.12025148        11857.422     0.321
   8   2p1/2  1/2   1   3     -40.75120720        61759.292    -0.320
   8   2p3/2  3/2  -2   3     -40.12298523        35181.534     0.998
                                                      0.148     0.000

   8   3s1/2 -1/2  -1  11      -4.49103409       -29939.900    -1.000
   8   3s1/2  1/2  -1   3      -4.51537437        29965.418     1.000
                                                     25.518    -0.000

   8   3p3/2 -3/2  -2  13      -2.38365271        -4285.089    -1.000
   8   3p3/2 -1/2  -2   4      -2.39008564        -1204.552    -0.563
   8   3p1/2 -1/2   1   5      -2.47766882        -7795.986     0.562
   8   3p3/2  1/2  -2   4      -2.39764942         1972.046     0.026
   8   3p1/2  1/2   1   4      -2.47006833         7022.724    -0.026
   8   3p3/2  3/2  -2   3      -2.40729605         4290.858     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -34.008
                                      (S)           -34.157
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002116


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340439055
                  INT       -0.0340439055     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004778786
                  INT       -0.0004778786     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000093383
                  INT        0.0000093383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0125875605
                  INT       -0.0125875605     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018944976
                  INT       -0.0018944976     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002043484
                  INT       -0.0002043484     RAT   1.0000000000
 IT   3  charge   DNS        0.0097490924
                  INT        0.0097490924     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047482957
                  INT       -0.0047482957     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000312191
                  INT        0.0000312191     RAT   1.0000000000
 IT   4  charge   DNS        0.0164578001
                  INT        0.0164578001     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051208386
                  INT       -0.0051208386     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000996886
                  INT        0.0000996886     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338815532
                  INT       -0.0338815532     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005291577
                  INT       -0.0005291577     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000116101
                  INT       -0.0000116101     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560251040
                  INT       -0.0560251040     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023755121
                  INT       -0.0023755121     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000288932
                  INT       -0.0000288932     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556037487
                  INT       -0.0556037487     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031281620
                  INT       -0.0031281620     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000599985
                  INT       -0.0000599985     RAT   1.0000000000
 IT   8  charge   DNS       -0.0438855037
                  INT       -0.0438855037     RAT   1.0000000000
 IT   8  spin     DNS        0.0050274069
                  INT        0.0050274069     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007977781
                  INT       -0.0007977781     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996425800
 <SCF>:     TOTDOSEF    27.4111140256  TOTDOSEFX   27.4111140256

 <CHRDNS>:  TOTNOS       8.9996425800  DQ          -0.0003574200
 <CHRDNS>:  TOTDOS      27.4111140256  TOTDOSX     27.4111140256


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00035742 els.
 E_F CORRECTION      0.00001304
 NEW FERMI ENERGY    0.70085663


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0998   1.0527    0.0027  -0.0009  -0.00000  0.00000    -2.39 s      0.12
  p    1.3794   1.5323    0.0157  -0.0039   0.00080 -0.00001     0.02 ns     0.00
  d    1.3475   0.3160    0.0452   0.0007  -0.00236 -0.00004    -0.01 cor    0.12
  f    0.3606   0.0596    0.0079   0.0005  -0.00050  0.00001   -0.01
 sum   3.1873   2.9605    0.0714  -0.0036  -0.00207 -0.00003    -2.39 v+c   -2.27
 E_band         1.28620957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1298   0.5633    0.0014  -0.0012  -0.00000  0.00000    -6.09 s      2.10
  p    2.3331   0.6543   -0.0758  -0.0021   0.00053 -0.00006    -0.06 ns    -0.02
  d   17.4978   2.6103   -0.9291  -0.0230   0.06096 -0.00060    -0.05 cor    2.08
  f    0.3594   0.0666    0.0075   0.0004  -0.00033  0.00002   -0.01
 sum  20.3201   3.8944   -0.9960  -0.0259   0.06115 -0.00064    -6.20 v+c   -4.12
 E_band         2.23370081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1254   0.6070    0.0017  -0.0016  -0.00000  0.00000    -8.21 s      5.40
  p    2.1491   0.7210   -0.0552  -0.0031   0.00069 -0.00005    -0.02 ns    -0.03
  d   16.0265   3.5948   -0.3473  -0.0585   0.03658  0.00060     0.37 cor    5.37
  f    0.3479   0.0633    0.0073   0.0004  -0.00035  0.00002   -0.01
 sum  18.6489   4.9860   -0.3934  -0.0628   0.03692  0.00058    -7.86 v+c   -2.49
 E_band         2.88140370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6414    0.0015   0.0001  -0.00000 -0.00000     1.94 s    -11.42
  p    2.0804   0.7642   -0.0522  -0.0006   0.00082 -0.00006    -0.07 ns     0.05
  d   13.7516   4.5970   -0.4456   0.0539   0.05008 -0.00054    -0.42 cor  -11.37
  f    0.3361   0.0605    0.0076   0.0004  -0.00033  0.00002   -0.01
 sum  16.2928   6.0630   -0.4887   0.0538   0.05058 -0.00059     1.45 v+c   -9.92
 E_band         3.50846398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2441   1.0376    0.0121  -0.0005  -0.00000  0.00000    -1.32 s      0.12
  p    1.3107   1.5378    0.0169  -0.0031  -0.00010  0.00000     0.02 ns     0.00
  d    1.7689   0.3787   -0.0470  -0.0007  -0.00153 -0.00009     0.00 cor    0.12
  f    0.2974   0.0634   -0.0054  -0.0001  -0.00060 -0.00001    0.00
 sum   3.6210   3.0175   -0.0232  -0.0045  -0.00223 -0.00009    -1.30 v+c   -1.18
 E_band         1.25931974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1970   0.5497    0.0070  -0.0009  -0.00000  0.00000    -4.36 s      2.43
  p    1.6929   0.7342   -0.0280  -0.0023  -0.00017 -0.00000     0.01 ns    -0.02
  d   10.7122   2.5892    0.0966  -0.0200  -0.00443 -0.00013     0.03 cor    2.41
  f    0.3251   0.0693   -0.0053  -0.0001  -0.00063 -0.00001    0.00
 sum  12.9272   3.9424    0.0703  -0.0233  -0.00523 -0.00014    -4.31 v+c   -1.91
 E_band         2.15481941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2011   0.5901    0.0075  -0.0012  -0.00000  0.00000    -5.93 s      5.12
  p    1.6206   0.7912   -0.0200  -0.0029  -0.00019  0.00000     0.03 ns    -0.03
  d   15.9185   3.5849    0.3160  -0.0450  -0.01346  0.00026     0.22 cor    5.09
  f    0.3121   0.0662   -0.0053  -0.0001  -0.00061 -0.00001    0.00
 sum  18.0523   5.0324    0.2983  -0.0492  -0.01426  0.00025    -5.68 v+c   -0.59
 E_band         2.79595925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2078   0.6183    0.0077   0.0028  -0.00000 -0.00000    16.57 s    -34.16
  p    1.6134   0.8218   -0.0234   0.0030  -0.00009 -0.00004    -0.08 ns     0.15
  d   21.6317   4.6088    1.4121   0.3182   0.09907 -0.00527    -3.39 cor  -34.01
  f    0.2996   0.0633   -0.0046   0.0000  -0.00058 -0.00001   -0.01
 sum  23.7525   6.1122    1.3918   0.3241   0.09840 -0.00532    13.10 v+c  -20.91
 E_band         3.44742343 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4111   9.0000             0.0471           -0.00129
 E_band         4.87938965 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960519400849838     
 <SCF>:   QEL    21.894440626629912     
 <SCF>:   QEL    22.986046516087864     
 <SCF>:   QEL    24.063022697396107     
 <SCF>:   QEL    13.017459484729541     
 <SCF>:   QEL    21.942368893367977     
 <SCF>:   QEL    23.032435327373435     
 <SCF>:   QEL    24.112233561455398     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96052  -0.03948   0.00000    1  -0.00949   0.00665
       2   721  22  21.89444  -0.10556  -0.00000    1  -0.00949   0.00665
       3   721  23  22.98605  -0.01395   0.00000    1  -0.00949   0.00665
       4   721  24  24.06302   0.06302   0.00000    1  -0.00949   0.00665
       5   721  13  13.01746   0.01746  -0.00000    2   0.00949  -0.00665
       6   721  22  21.94237  -0.05763  -0.00000    2   0.00949  -0.00665
       7   721  23  23.03244   0.03244  -0.00000    2   0.00949  -0.00665
       8   721  24  24.11223   0.11223  -0.00000    2   0.00949  -0.00665

     total energy       -3090.30451599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751025
 *******************************************************************************

     rms-error for type  1:  V =  5.7606D-04     B =  8.6785D-04
     rms-error for type  2:  V =  1.7523D-03     B =  2.4972D-04
     rms-error for type  3:  V =  8.0545D-04     B =  3.9136D-04
     rms-error for type  4:  V =  6.9520D-04     B =  8.6201D-03
     rms-error for type  5:  V =  5.8170D-04     B =  5.9975D-04
     rms-error for type  6:  V =  7.4406D-04     B =  1.2175D-03
     rms-error for type  7:  V =  1.0565D-04     B =  1.4963D-03
     rms-error for type  8:  V =  9.5857D-04     B =  3.5150D-03
     iter.  25     average:  V =  1.7523D-03     B =  8.6201D-03

     execution time for last iteration        14.181 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  25 ERR 0.175E-02 0.862E-02 EF  0.70086  0.00001 D  27.411 M   0.0471  -0.0013
     ETOT      -3090.30451599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386198     2     2    core     -
          Al     1  13   2  s  1/2      -6.750695     2     4    core     -
          Al     1  13   2  p  1/2      -3.993729
          Al     1  13   2  p  3/2      -3.961409     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615531     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126359     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682178
          Ti     2  22   2  p  3/2     -31.259180     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364780     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681102
          Ti     2  22   3  p  3/2      -1.633023     6    18    core     -

          V      3  23   1  s  1/2    -392.025954     2     2    core     -
          V      3  23   2  s  1/2     -42.981728     2     4    core     -
          V      3  23   2  p  1/2     -36.106030
          V      3  23   2  p  3/2     -35.585742     6    10    core     -
          V      3  23   3  s  1/2      -3.929467     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012030     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200949     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047184     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735291
          Cr     4  24   2  p  3/2     -40.101707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487705     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457482
          Cr     4  24   3  p  3/2      -2.380786     6    18    core     -

          Al     5  13   1  s  1/2    -109.415120     2     2    core     -
          Al     5  13   2  s  1/2      -6.771898     2     4    core     -
          Al     5  13   2  p  1/2      -4.015195
          Al     5  13   2  p  3/2      -3.982837     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649274     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162608     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718152
          Ti     6  22   2  p  3/2     -31.295167     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393288     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707562
          Ti     6  22   3  p  3/2      -1.659280     6    18    core     -

          V      7  23   1  s  1/2    -392.056762     2     2    core     -
          V      7  23   2  s  1/2     -43.013146     2     4    core     -
          V      7  23   2  p  1/2     -36.137366
          V      7  23   2  p  3/2     -35.617081     6    10    core     -
          V      7  23   3  s  1/2      -3.955762     2    12    core     -
          V      7  23   3  p  1/2      -2.098352
          V      7  23   3  p  3/2      -2.036778     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219587     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064446     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752667
          Cr     8  24   2  p  3/2     -40.119073     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503226     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472284
          Cr     8  24   3  p  3/2      -2.395496     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38622925      -345270.921    -0.997
   1   1s1/2  1/2  -1   2    -109.38616717       345271.040     0.997
                                                      0.119    -0.000

   1   2s1/2 -1/2  -1  12      -6.75073252       -23335.952    -1.000
   1   2s1/2  1/2  -1   3      -6.75065803        23335.949     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96145468        -3543.588    -1.000
   1   2p3/2 -1/2  -2   4      -3.96142425        -1183.995    -0.331
   1   2p1/2 -1/2   1   5      -3.99371345        -6001.921     0.330
   1   2p3/2  1/2  -2   3      -3.96139387         1178.423     0.336
   1   2p1/2  1/2   1   3      -3.99374381         6007.481    -0.335
   1   2p3/2  3/2  -2   3      -3.96136355         3543.600     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.116
                                      (S)             0.116
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61554352     -1761355.113    -0.992
   2   1s1/2  1/2  -1   2    -355.61551878      1761355.189     0.992
                                                      0.076    -0.000

   2   2s1/2 -1/2  -1   8     -38.12658209      -154127.925    -0.999
   2   2s1/2  1/2  -1   3     -38.12613686       154130.237     0.999
                                                      2.311    -0.000

   2   2p3/2 -3/2  -2  10     -31.25936032       -25846.109    -0.998
   2   2p3/2 -1/2  -2   3     -31.25924012        -8621.592    -0.332
   2   2p1/2 -1/2   1   5     -31.68211910       -45061.863     0.331
   2   2p3/2  1/2  -2   3     -31.25911999         8609.293     0.334
   2   2p1/2  1/2   1   3     -31.68223706        45073.766    -0.333
   2   2p3/2  3/2  -2   3     -31.25899993        25846.500     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36543498       -21217.792    -1.000
   2   3s1/2  1/2  -1   3      -3.36412511        21217.551     1.000
                                                     -0.240     0.000

   2   3p3/2 -3/2  -2  14      -1.63367507        -2965.545    -1.000
   2   3p3/2 -1/2  -2   4      -1.63323267        -1011.971    -0.309
   2   3p1/2 -1/2   1   5      -1.68089203        -5162.191     0.309
   2   3p3/2  1/2  -2   4      -1.63279834          966.820     0.357
   2   3p1/2  1/2   1   4      -1.68132677         5207.383    -0.357
   2   3p3/2  3/2  -2   3      -1.63237166         2965.492     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.130
                                      (S)             2.147
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001187

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02596994     -2023732.587    -0.991
   3   1s1/2  1/2  -1   2    -392.02593903      2023732.822     0.991
                                                      0.234    -0.000

   3   2s1/2 -1/2  -1   7     -42.98241724      -180153.161    -0.998
   3   2s1/2  1/2  -1   3     -42.98103893       180160.617     0.998
                                                      7.456    -0.000

   3   2p3/2 -3/2  -2   9     -35.58628887       -30275.251    -0.998
   3   2p3/2 -1/2  -2   3     -35.58592380       -10109.794    -0.331
   3   2p1/2 -1/2   1   5     -36.10585204       -52995.907     0.330
   3   2p3/2  1/2  -2   3     -35.58555924        10074.236     0.335
   3   2p1/2  1/2   1   3     -36.10620925        53030.189    -0.334
   3   2p3/2  3/2  -2   3     -35.58519517        30276.511     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93126450       -25385.755    -1.000
   3   3s1/2  1/2  -1   3      -3.92766859        25383.578     1.000
                                                     -2.177     0.000

   3   3p3/2 -3/2  -2  14      -2.01379517        -3598.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257240        -1262.549    -0.281
   3   3p1/2 -1/2   1   5      -2.07289880        -6257.445     0.280
   3   3p3/2  1/2  -2   4      -2.01139741         1146.134     0.383
   3   3p1/2  1/2   1   4      -2.07407694         6374.340    -0.383
   3   3p3/2  3/2  -2   3      -2.01026500         3598.182     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.483
                                      (S)             5.513
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20096234     -2312158.400    -0.990
   4   1s1/2  1/2  -1   2    -430.20093603      2312157.974     0.990
                                                     -0.426     0.000

   4   2s1/2 -1/2  -1   7     -48.04559788      -209116.055    -0.998
   4   2s1/2  1/2  -1   3     -48.04877094       209098.046     0.998
                                                    -18.009     0.000

   4   2p3/2 -3/2  -2   9     -40.10047260       -35187.593    -0.998
   4   2p3/2 -1/2  -2   4     -40.10129358       -11690.593    -0.336
   4   2p1/2 -1/2   1   5     -40.73569495       -61918.851     0.335
   4   2p3/2  1/2  -2   3     -40.10211664        11767.228     0.329
   4   2p1/2  1/2   1   3     -40.73489063        61845.302    -0.328
   4   2p3/2  3/2  -2   3     -40.10294180        35184.553     0.998
                                                      0.046     0.000

   4   3s1/2 -1/2  -1  11      -4.48401178       -29933.169    -1.000
   4   3s1/2  1/2  -1   3      -4.49139798        29941.794     1.000
                                                      8.625    -0.000

   4   3p3/2 -3/2  -2  13      -2.37721397        -4282.882    -1.000
   4   3p3/2 -1/2  -2   4      -2.37945182        -1330.479    -0.412
   4   3p1/2 -1/2   1   5      -2.45882335        -7659.835     0.412
   4   3p3/2  1/2  -2   4      -2.38182434         1555.900     0.247
   4   3p1/2  1/2   1   4      -2.45643841         7432.454    -0.246
   4   3p3/2  3/2  -2   3      -2.38435914         4284.841     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.765
                                      (S)            -9.810
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000758

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514455      -345275.485    -0.997
   5   1s1/2  1/2  -1   2    -109.41509533       345275.578     0.997
                                                      0.093    -0.000

   5   2s1/2 -1/2  -1  12      -6.77192951       -23352.117    -1.000
   5   2s1/2  1/2  -1   3      -6.77186734        23352.138     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98287520        -3547.456    -1.000
   5   2p3/2 -1/2  -2   4      -3.98284983        -1184.818    -0.331
   5   2p1/2 -1/2   1   5      -4.01518202        -6008.879     0.331
   5   2p3/2  1/2  -2   3      -3.98282450         1180.173     0.335
   5   2p1/2  1/2   1   3      -4.01520731         6013.509    -0.335
   5   2p3/2  3/2  -2   3      -3.98279921         3547.472     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64928331     -1761353.062    -0.992
   6   1s1/2  1/2  -1   2    -355.64926477      1761353.147     0.992
                                                      0.086    -0.000

   6   2s1/2 -1/2  -1   8     -38.16284474      -154126.590    -0.999
   6   2s1/2  1/2  -1   3     -38.16237098       154129.095     0.999
                                                      2.505    -0.000

   6   2p3/2 -3/2  -2  10     -31.29535776       -25845.439    -0.998
   6   2p3/2 -1/2  -2   3     -31.29523061        -8621.730    -0.332
   6   2p1/2 -1/2   1   5     -31.71808966       -45060.354     0.331
   6   2p3/2  1/2  -2   3     -31.29510354         8608.721     0.334
   6   2p1/2  1/2   1   3     -31.71821438        45072.934    -0.333
   6   2p3/2  3/2  -2   3     -31.29497654        25845.863     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39398800       -21260.836    -1.000
   6   3s1/2  1/2  -1   3      -3.39258758        21260.595     1.000
                                                     -0.241     0.000

   6   3p3/2 -3/2  -2  15      -1.65997773        -2975.519    -1.000
   6   3p3/2 -1/2  -2   4      -1.65950380        -1016.977    -0.307
   6   3p1/2 -1/2   1   5      -1.70733865        -5177.507     0.307
   6   3p3/2  1/2  -2   4      -1.65903910          968.710     0.359
   6   3p1/2  1/2   1   4      -1.70780376         5225.815    -0.358
   6   3p3/2  3/2  -2   3      -1.65858309         2975.467     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.333
                                      (S)             2.349
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05677341     -2023733.100    -0.991
   7   1s1/2  1/2  -1   2    -392.05675114      2023733.314     0.991
                                                      0.214    -0.000

   7   2s1/2 -1/2  -1   7     -43.01378425      -180153.792    -0.998
   7   2s1/2  1/2  -1   3     -43.01250705       180160.739     0.998
                                                      6.947    -0.000

   7   2p3/2 -3/2  -2   9     -35.61758656       -30275.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61724901       -10108.413    -0.331
   7   2p1/2 -1/2   1   5     -36.13720179       -52997.012     0.330
   7   2p3/2  1/2  -2   3     -35.61691189        10075.533     0.334
   7   2p1/2  1/2   1   3     -36.13753204        53028.702    -0.333
   7   2p3/2  3/2  -2   3     -35.61657519        30276.364     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95742129       -25418.028    -1.000
   7   3s1/2  1/2  -1   3      -3.95410361        25415.902     1.000
                                                     -2.126     0.000

   7   3p3/2 -3/2  -2  14      -2.03840458        -3606.549    -1.000
   7   3p3/2 -1/2  -2   4      -2.03728094        -1259.841    -0.285
   7   3p1/2 -1/2   1   5      -2.09784730        -6276.179     0.285
   7   3p3/2  1/2  -2   4      -2.03619761         1152.607     0.379
   7   3p1/2  1/2   1   4      -2.09893366         6383.885    -0.379
   7   3p3/2  3/2  -2   3      -2.03515056         3606.067     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.010
                                      (S)             5.035
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000874

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957122     -2312162.769    -0.990
   8   1s1/2  1/2  -1   2    -430.21960190      2312161.126     0.990
                                                     -1.643     0.000

   8   2s1/2 -1/2  -1   7     -48.05934500      -209137.401    -0.998
   8   2s1/2  1/2  -1   3     -48.06954804       209080.452     0.998
                                                    -56.949     0.000

   8   2p3/2 -3/2  -2   9     -40.11508104       -35191.364    -0.998
   8   2p3/2 -1/2  -2   4     -40.11772114       -11607.208    -0.344
   8   2p1/2 -1/2   1   5     -40.75399051       -61999.908     0.343
   8   2p3/2  1/2  -2   3     -40.12038280        11855.088     0.322
   8   2p1/2  1/2   1   3     -40.75138798        61761.791    -0.320
   8   2p3/2  3/2  -2   3     -40.12306657        35181.746     0.998
                                                      0.146     0.000

   8   3s1/2 -1/2  -1  11      -4.49127876       -29940.077    -1.000
   8   3s1/2  1/2  -1   3      -4.51517440        29965.168     1.000
                                                     25.091    -0.000

   8   3p3/2 -3/2  -2  13      -2.38389172        -4285.139    -1.000
   8   3p3/2 -1/2  -2   4      -2.39022969        -1206.455    -0.559
   8   3p1/2 -1/2   1   5      -2.47756941        -7794.036     0.559
   8   3p3/2  1/2  -2   4      -2.39766566         1959.175     0.032
   8   3p1/2  1/2   1   4      -2.47009734         7035.643    -0.032
   8   3p3/2  3/2  -2   3      -2.40710194         4290.811     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -33.355
                                      (S)           -33.501
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002078


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340487906
                  INT       -0.0340487906     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004483420
                  INT       -0.0004483420     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091011
                  INT        0.0000091011     RAT   1.0000000000
 IT   2  charge   DNS       -0.0125331707
                  INT       -0.0125331707     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019654250
                  INT       -0.0019654250     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001914966
                  INT       -0.0001914966     RAT   1.0000000000
 IT   3  charge   DNS        0.0097776598
                  INT        0.0097776598     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047553207
                  INT       -0.0047553207     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000363250
                  INT        0.0000363250     RAT   1.0000000000
 IT   4  charge   DNS        0.0164664350
                  INT        0.0164664350     RAT   1.0000000000
 IT   4  spin     DNS       -0.0050121034
                  INT       -0.0050121034     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000910450
                  INT        0.0000910450     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338812920
                  INT       -0.0338812920     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005126398
                  INT       -0.0005126398     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106101
                  INT       -0.0000106101     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560311989
                  INT       -0.0560311989     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022620362
                  INT       -0.0022620362     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000264071
                  INT       -0.0000264071     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556257394
                  INT       -0.0556257394     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029036167
                  INT       -0.0029036167     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000608890
                  INT       -0.0000608890     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439315082
                  INT       -0.0439315082     RAT   1.0000000000
 IT   8  spin     DNS        0.0052123882
                  INT        0.0052123882     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007873575
                  INT       -0.0007873575     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999881219
 <SCF>:     TOTDOSEF    27.3953068958  TOTDOSEFX   27.3953068958

 <CHRDNS>:  TOTNOS       8.9999881219  DQ          -0.0000118781
 <CHRDNS>:  TOTDOS      27.3953068958  TOTDOSX     27.3953068958


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001188 els.
 E_F CORRECTION      0.00000043
 NEW FERMI ENERGY    0.70085706


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0997   1.0527    0.0027  -0.0009  -0.00000  0.00000    -2.28 s      0.12
  p    1.3785   1.5323    0.0180  -0.0037   0.00078 -0.00001     0.02 ns     0.00
  d    1.3471   0.3159    0.0456   0.0007  -0.00228 -0.00004    -0.01 cor    0.12
  f    0.3605   0.0596    0.0082   0.0005  -0.00049  0.00001   -0.01
 sum   3.1857   2.9605    0.0745  -0.0034  -0.00199 -0.00003    -2.28 v+c   -2.16
 E_band         1.28620634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1297   0.5633    0.0016  -0.0012  -0.00000  0.00000    -5.88 s      2.15
  p    2.3312   0.6543   -0.0681  -0.0021   0.00049 -0.00006    -0.05 ns    -0.02
  d   17.4957   2.6102   -0.9190  -0.0231   0.06016 -0.00056    -0.05 cor    2.13
  f    0.3593   0.0666    0.0078   0.0004  -0.00033  0.00002   -0.01
 sum  20.3159   3.8945   -0.9776  -0.0260   0.06033 -0.00060    -5.99 v+c   -3.86
 E_band         2.23369746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1253   0.6070    0.0019  -0.0016  -0.00000  0.00000    -8.04 s      5.51
  p    2.1472   0.7210   -0.0482  -0.0031   0.00065 -0.00004    -0.02 ns    -0.03
  d   16.0172   3.5948   -0.3261  -0.0588   0.03431  0.00063     0.38 cor    5.48
  f    0.3478   0.0633    0.0076   0.0004  -0.00034  0.00002   -0.01
 sum  18.6376   4.9861   -0.3648  -0.0631   0.03462  0.00061    -7.69 v+c   -2.21
 E_band         2.88143781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6413    0.0017  -0.0000  -0.00000 -0.00000     1.20 s     -9.81
  p    2.0787   0.7642   -0.0452  -0.0008   0.00077 -0.00006    -0.06 ns     0.04
  d   13.7355   4.5970   -0.3772   0.0431   0.04529 -0.00044    -0.34 cor   -9.76
  f    0.3360   0.0605    0.0078   0.0004  -0.00032  0.00002   -0.01
 sum  16.2748   6.0630   -0.4130   0.0427   0.04574 -0.00049     0.80 v+c   -8.97
 E_band         3.50850765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2440   1.0376    0.0121  -0.0005  -0.00000  0.00000    -1.08 s      0.11
  p    1.3099   1.5378    0.0189  -0.0029  -0.00012  0.00000     0.02 ns     0.00
  d    1.7684   0.3787   -0.0433  -0.0008  -0.00130 -0.00008     0.00 cor    0.11
  f    0.2972   0.0634   -0.0047  -0.0001  -0.00054 -0.00001    0.00
 sum   3.6195   3.0175   -0.0171  -0.0043  -0.00197 -0.00009    -1.06 v+c   -0.94
 E_band         1.25934062 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1968   0.5497    0.0072  -0.0009  -0.00000  0.00000    -4.09 s      2.35
  p    1.6916   0.7342   -0.0228  -0.0023  -0.00021 -0.00000     0.02 ns    -0.02
  d   10.7074   2.5892    0.1175  -0.0189  -0.00521 -0.00011     0.03 cor    2.33
  f    0.3249   0.0693   -0.0047  -0.0001  -0.00057 -0.00001    0.00
 sum  12.9208   3.9424    0.0973  -0.0222  -0.00599 -0.00012    -4.05 v+c   -1.71
 E_band         2.15483425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2010   0.5901    0.0077  -0.0012  -0.00000  0.00000    -5.64 s      5.03
  p    1.6193   0.7912   -0.0152  -0.0028  -0.00022  0.00000     0.03 ns    -0.03
  d   15.9136   3.5849    0.3340  -0.0429  -0.01396  0.00025     0.21 cor    5.01
  f    0.3119   0.0663   -0.0047  -0.0001  -0.00055 -0.00001    0.00
 sum  18.0459   5.0325    0.3218  -0.0471  -0.01474  0.00025    -5.40 v+c   -0.39
 E_band         2.79596260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.6183    0.0079   0.0028  -0.00000 -0.00000    16.45 s    -33.50
  p    1.6122   0.8218   -0.0186   0.0029  -0.00013 -0.00004    -0.08 ns     0.15
  d   21.6209   4.6087    1.3980   0.3142   0.09791 -0.00518    -3.33 cor  -33.35
  f    0.2994   0.0633   -0.0040   0.0000  -0.00053 -0.00001   -0.01
 sum  23.7402   6.1121    1.3833   0.3199   0.09725 -0.00522    13.03 v+c  -20.33
 E_band         3.44742936 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3953   9.0000             0.0443           -0.00122
 E_band         4.87941636 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960492347343999     
 <SCF>:   QEL    21.894453121093182     
 <SCF>:   QEL    22.986137600190226     
 <SCF>:   QEL    24.062997932265972     
 <SCF>:   QEL    13.017499360450563     
 <SCF>:   QEL    21.942403008831153     
 <SCF>:   QEL    23.032455582001571     
 <SCF>:   QEL    24.112137120533120     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96049  -0.03951  -0.00000    1  -0.00949   0.00665
       2   721  22  21.89445  -0.10555   0.00000    1  -0.00949   0.00665
       3   721  23  22.98614  -0.01386  -0.00000    1  -0.00949   0.00665
       4   721  24  24.06300   0.06300   0.00000    1  -0.00949   0.00665
       5   721  13  13.01750   0.01750  -0.00000    2   0.00949  -0.00665
       6   721  22  21.94240  -0.05760   0.00000    2   0.00949  -0.00665
       7   721  23  23.03246   0.03246  -0.00000    2   0.00949  -0.00665
       8   721  24  24.11214   0.11214   0.00000    2   0.00949  -0.00665

     total energy       -3090.30452271

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751028
 *******************************************************************************

     rms-error for type  1:  V =  5.1993D-04     B =  8.7524D-04
     rms-error for type  2:  V =  2.4537D-03     B =  9.4492D-05
     rms-error for type  3:  V =  2.2591D-03     B =  2.5388D-04
     rms-error for type  4:  V =  8.2917D-04     B =  7.7425D-03
     rms-error for type  5:  V =  3.3895D-04     B =  5.7076D-04
     rms-error for type  6:  V =  1.6594D-04     B =  1.3197D-03
     rms-error for type  7:  V =  4.2847D-04     B =  1.7495D-03
     rms-error for type  8:  V =  8.6093D-04     B =  3.0239D-03
     iter.  26     average:  V =  2.4537D-03     B =  7.7425D-03

     execution time for last iteration        14.194 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  26 ERR 0.245E-02 0.774E-02 EF  0.70086  0.00000 D  27.395 M   0.0443  -0.0012
     ETOT      -3090.30452271    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386229     2     2    core     -
          Al     1  13   2  s  1/2      -6.750756     2     4    core     -
          Al     1  13   2  p  1/2      -3.993781
          Al     1  13   2  p  3/2      -3.961462     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615510     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126264     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682089
          Ti     2  22   2  p  3/2     -31.259091     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364733     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681061
          Ti     2  22   3  p  3/2      -1.632984     6    18    core     -

          V      3  23   1  s  1/2    -392.026091     2     2    core     -
          V      3  23   2  s  1/2     -42.981737     2     4    core     -
          V      3  23   2  p  1/2     -36.106054
          V      3  23   2  p  3/2     -35.585764     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073425
          V      3  23   3  p  3/2      -2.012013     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201404     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047358     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735500
          Cr     4  24   2  p  3/2     -40.101914     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487719     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380799     6    18    core     -

          Al     5  13   1  s  1/2    -109.415204     2     2    core     -
          Al     5  13   2  s  1/2      -6.772004     2     4    core     -
          Al     5  13   2  p  1/2      -4.015292
          Al     5  13   2  p  3/2      -3.982935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649277     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162557     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718106
          Ti     6  22   2  p  3/2     -31.295121     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393273     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707551
          Ti     6  22   3  p  3/2      -1.659270     6    18    core     -

          V      7  23   1  s  1/2    -392.056860     2     2    core     -
          V      7  23   2  s  1/2     -43.013154     2     4    core     -
          V      7  23   2  p  1/2     -36.137385
          V      7  23   2  p  3/2     -35.617098     6    10    core     -
          V      7  23   3  s  1/2      -3.955760     2    12    core     -
          V      7  23   3  p  1/2      -2.098352
          V      7  23   3  p  3/2      -2.036778     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219944     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064570     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752820
          Cr     8  24   2  p  3/2     -40.119224     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503248     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472306
          Cr     8  24   3  p  3/2      -2.395518     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38625784      -345271.001    -0.997
   1   1s1/2  1/2  -1   2    -109.38619947       345271.113     0.997
                                                      0.112    -0.000

   1   2s1/2 -1/2  -1  12      -6.75079090       -23335.897    -1.000
   1   2s1/2  1/2  -1   3      -6.75072102        23335.894     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96150455        -3543.577    -1.000
   1   2p3/2 -1/2  -2   4      -3.96147598        -1183.820    -0.331
   1   2p1/2 -1/2   1   5      -3.99376691        -6002.074     0.331
   1   2p3/2  1/2  -2   3      -3.96144746         1178.589     0.336
   1   2p1/2  1/2   1   3      -3.99379541         6007.293    -0.335
   1   2p3/2  3/2  -2   3      -3.96141900         3543.589     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61552163     -1761355.257    -0.992
   2   1s1/2  1/2  -1   2    -355.61549760      1761355.336     0.992
                                                      0.079    -0.000

   2   2s1/2 -1/2  -1   8     -38.12649017      -154127.998    -0.999
   2   2s1/2  1/2  -1   3     -38.12603780       154130.352     0.999
                                                      2.355    -0.000

   2   2p3/2 -3/2  -2  10     -31.25927379       -25846.129    -0.998
   2   2p3/2 -1/2  -2   3     -31.25915175        -8621.694    -0.332
   2   2p1/2 -1/2   1   5     -31.68202938       -45061.815     0.331
   2   2p3/2  1/2  -2   3     -31.25902979         8609.207     0.334
   2   2p1/2  1/2   1   3     -31.68214914        45073.899    -0.333
   2   2p3/2  3/2  -2   3     -31.25890790        25846.528     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36539874       -21217.535    -1.000
   2   3s1/2  1/2  -1   3      -3.36406641        21217.292     1.000
                                                     -0.243     0.000

   2   3p3/2 -3/2  -2  14      -1.63364685        -2965.492    -1.000
   2   3p3/2 -1/2  -2   4      -1.63319676        -1012.369    -0.308
   2   3p1/2 -1/2   1   5      -1.68084836        -5161.682     0.308
   2   3p3/2  1/2  -2   4      -1.63275503          966.447     0.357
   2   3p1/2  1/2   1   4      -1.68129052         5207.646    -0.357
   2   3p3/2  3/2  -2   3      -1.63232119         2965.438     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.174
                                      (S)             2.191
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001206

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02610633     -2023732.806    -0.991
   3   1s1/2  1/2  -1   2    -392.02607661      2023733.044     0.991
                                                      0.238    -0.000

   3   2s1/2 -1/2  -1   7     -42.98243992      -180153.322    -0.998
   3   2s1/2  1/2  -1   3     -42.98103497       180160.933     0.998
                                                      7.611    -0.000

   3   2p3/2 -3/2  -2   9     -35.58632161       -30275.292    -0.998
   3   2p3/2 -1/2  -2   3     -35.58594968       -10110.148    -0.331
   3   2p1/2 -1/2   1   5     -36.10587224       -52995.680     0.330
   3   2p3/2  1/2  -2   3     -35.58557826        10073.922     0.335
   3   2p1/2  1/2   1   3     -36.10623614        53030.602    -0.334
   3   2p3/2  3/2  -2   3     -35.58520736        30276.578     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93127842       -25385.658    -1.000
   3   3s1/2  1/2  -1   3      -3.92761288        25383.427     1.000
                                                     -2.232     0.000

   3   3p3/2 -3/2  -2  14      -2.01381212        -3598.658    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256499        -1263.848    -0.280
   3   3p1/2 -1/2   1   5      -2.07287194        -6256.087     0.279
   3   3p3/2  1/2  -2   4      -2.01136753         1145.194     0.384
   3   3p1/2  1/2   1   4      -2.07407264         6375.235    -0.384
   3   3p3/2  3/2  -2   3      -2.01021426         3598.150     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.586
                                      (S)             5.617
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001202

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20141790     -2312158.766    -0.990
   4   1s1/2  1/2  -1   2    -430.20139088      2312158.418     0.990
                                                     -0.348     0.000

   4   2s1/2 -1/2  -1   7     -48.04601743      -209115.292    -0.998
   4   2s1/2  1/2  -1   3     -48.04869822       209100.038     0.998
                                                    -15.253     0.000

   4   2p3/2 -3/2  -2   9     -40.10087160       -35187.497    -0.998
   4   2p3/2 -1/2  -2   4     -40.10156485       -11696.551    -0.336
   4   2p1/2 -1/2   1   5     -40.73584087       -61913.414     0.334
   4   2p3/2  1/2  -2   3     -40.10225957        11761.235     0.330
   4   2p1/2  1/2   1   3     -40.73516202        61851.344    -0.329
   4   2p3/2  3/2  -2   3     -40.10295579        35184.923     0.998
                                                      0.039     0.000

   4   3s1/2 -1/2  -1  11      -4.48460491       -29933.853    -1.000
   4   3s1/2  1/2  -1   3      -4.49083321        29941.280     1.000
                                                      7.428    -0.000

   4   3p3/2 -3/2  -2  13      -2.37778953        -4283.039    -1.000
   4   3p3/2 -1/2  -2   4      -2.37969354        -1343.924    -0.400
   4   3p1/2 -1/2   1   5      -2.45860720        -7646.301     0.400
   4   3p3/2  1/2  -2   4      -2.38169471         1533.659     0.261
   4   3p1/2  1/2   1   4      -2.45659534         7454.876    -0.260
   4   3p3/2  3/2  -2   3      -2.38380959         4284.728     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -8.136
                                      (S)            -8.173
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000623

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41522662      -345275.571    -0.997
   5   1s1/2  1/2  -1   2    -109.41518212       345275.659     0.997
                                                      0.088    -0.000

   5   2s1/2 -1/2  -1  12      -6.77203255       -23352.081    -1.000
   5   2s1/2  1/2  -1   3      -6.77197586        23352.103     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98296976        -3547.450    -1.000
   5   2p3/2 -1/2  -2   4      -3.98294657        -1184.615    -0.331
   5   2p1/2 -1/2   1   5      -4.01528086        -6009.069     0.331
   5   2p3/2  1/2  -2   3      -3.98292342         1180.369     0.335
   5   2p1/2  1/2   1   3      -4.01530398         6013.300    -0.335
   5   2p3/2  3/2  -2   3      -3.98290030         3547.465     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64928614     -1761353.187    -0.992
   6   1s1/2  1/2  -1   2    -355.64926849      1761353.272     0.992
                                                      0.085    -0.000

   6   2s1/2 -1/2  -1   8     -38.16278416      -154126.711    -0.999
   6   2s1/2  1/2  -1   3     -38.16233047       154129.112     0.999
                                                      2.401    -0.000

   6   2p3/2 -3/2  -2  10     -31.29530317       -25845.465    -0.998
   6   2p3/2 -1/2  -2   3     -31.29518141        -8621.460    -0.332
   6   2p1/2 -1/2   1   5     -31.71804609       -45060.650     0.331
   6   2p3/2  1/2  -2   3     -31.29505971         8609.001     0.334
   6   2p1/2  1/2   1   3     -31.71816553        45072.699    -0.333
   6   2p3/2  3/2  -2   3     -31.29493808        25845.871     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39394477       -21260.656    -1.000
   6   3s1/2  1/2  -1   3      -3.39260211        21260.429     1.000
                                                     -0.227     0.000

   6   3p3/2 -3/2  -2  15      -1.65993892        -2975.485    -1.000
   6   3p3/2 -1/2  -2   4      -1.65948475        -1015.897    -0.308
   6   3p1/2 -1/2   1   5      -1.70733664        -5178.522     0.308
   6   3p3/2  1/2  -2   4      -1.65903904          969.607     0.358
   6   3p1/2  1/2   1   4      -1.70778273         5224.850    -0.357
   6   3p3/2  3/2  -2   3      -1.65860134         2975.436     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.242
                                      (S)             2.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001034

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05687077     -2023733.278    -0.991
   7   1s1/2  1/2  -1   2    -392.05685015      2023733.487     0.991
                                                      0.209    -0.000

   7   2s1/2 -1/2  -1   7     -43.01377925      -180154.026    -0.998
   7   2s1/2  1/2  -1   3     -43.01252960       180160.832     0.998
                                                      6.807    -0.000

   7   2p3/2 -3/2  -2   9     -35.61759280       -30275.239    -0.998
   7   2p3/2 -1/2  -2   3     -35.61726268       -10108.062    -0.331
   7   2p1/2 -1/2   1   5     -36.13722347       -52997.427     0.330
   7   2p3/2  1/2  -2   3     -35.61693296        10075.904     0.334
   7   2p1/2  1/2   1   3     -36.13754646        53028.420    -0.333
   7   2p3/2  3/2  -2   3     -35.61660365        30276.389     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95738349       -25417.900    -1.000
   7   3s1/2  1/2  -1   3      -3.95413686        25415.807     1.000
                                                     -2.093     0.000

   7   3p3/2 -3/2  -2  14      -2.03836976        -3606.525    -1.000
   7   3p3/2 -1/2  -2   4      -2.03727112        -1258.504    -0.286
   7   3p1/2 -1/2   1   5      -2.09785715        -6277.479     0.286
   7   3p3/2  1/2  -2   4      -2.03621103         1153.581     0.378
   7   3p1/2  1/2   1   4      -2.09892022         6382.865    -0.378
   7   3p3/2  3/2  -2   3      -2.03518572         3606.051     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.898
                                      (S)             4.923
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000856

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21992885     -2312163.103    -0.990
   8   1s1/2  1/2  -1   2    -430.21995980      2312161.492     0.990
                                                     -1.612     0.000

   8   2s1/2 -1/2  -1   7     -48.05956426      -209137.357    -0.998
   8   2s1/2  1/2  -1   3     -48.06957554       209081.481     0.998
                                                    -55.876     0.000

   8   2p3/2 -3/2  -2   9     -40.11530628       -35191.384    -0.998
   8   2p3/2 -1/2  -2   4     -40.11789723       -11609.486    -0.343
   8   2p1/2 -1/2   1   5     -40.75411782       -61997.954     0.342
   8   2p3/2  1/2  -2   3     -40.12050894        11852.713     0.322
   8   2p1/2  1/2   1   3     -40.75156413        61764.305    -0.321
   8   2p3/2  3/2  -2   3     -40.12314193        35181.948     0.998
                                                      0.143     0.000

   8   3s1/2 -1/2  -1  11      -4.49152644       -29940.281    -1.000
   8   3s1/2  1/2  -1   3      -4.51497051        29964.928     1.000
                                                     24.648    -0.000

   8   3p3/2 -3/2  -2  13      -2.38413358        -4285.191    -1.000
   8   3p3/2 -1/2  -2   4      -2.39037441        -1208.454    -0.556
   8   3p1/2 -1/2   1   5      -2.47746856        -7791.991     0.555
   8   3p3/2  1/2  -2   4      -2.39768010         1946.211     0.038
   8   3p1/2  1/2   1   4      -2.47012742         7048.663    -0.038
   8   3p3/2  3/2  -2   3      -2.40690421         4290.764     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -32.697
                                      (S)           -32.841
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002040


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340498713
                  INT       -0.0340498713     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004191476
                  INT       -0.0004191476     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088641
                  INT        0.0000088641     RAT   1.0000000000
 IT   2  charge   DNS       -0.0124993527
                  INT       -0.0124993527     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020296890
                  INT       -0.0020296890     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001790237
                  INT       -0.0001790237     RAT   1.0000000000
 IT   3  charge   DNS        0.0098056686
                  INT        0.0098056686     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047623352
                  INT       -0.0047623352     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000413428
                  INT        0.0000413428     RAT   1.0000000000
 IT   4  charge   DNS        0.0164851865
                  INT        0.0164851865     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049035471
                  INT       -0.0049035471     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000821320
                  INT        0.0000821320     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338788509
                  INT       -0.0338788509     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004960058
                  INT       -0.0004960058     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000095819
                  INT       -0.0000095819     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560296016
                  INT       -0.0560296016     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021482007
                  INT       -0.0021482007     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000238296
                  INT       -0.0000238296     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556328337
                  INT       -0.0556328337     RAT   1.0000000000
 IT   7  spin     DNS       -0.0026766717
                  INT       -0.0026766717     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000619282
                  INT       -0.0000619282     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439570956
                  INT       -0.0439570956     RAT   1.0000000000
 IT   8  spin     DNS        0.0053961286
                  INT        0.0053961286     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007764421
                  INT       -0.0007764421     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999966341
 <SCF>:     TOTDOSEF    27.3848496159  TOTDOSEFX   27.3848496159

 <CHRDNS>:  TOTNOS       8.9999966341  DQ          -0.0000033659
 <CHRDNS>:  TOTDOS      27.3848496159  TOTDOSX     27.3848496159


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000337 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70085719


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0997   1.0527    0.0028  -0.0008  -0.00000  0.00000    -2.17 s      0.11
  p    1.3780   1.5323    0.0202  -0.0035   0.00076 -0.00001     0.01 ns     0.00
  d    1.3466   0.3159    0.0461   0.0007  -0.00220 -0.00003    -0.01 cor    0.11
  f    0.3604   0.0596    0.0084   0.0005  -0.00048  0.00001   -0.01
 sum   3.1846   2.9605    0.0775  -0.0031  -0.00191 -0.00003    -2.17 v+c   -2.06
 E_band         1.28621252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1296   0.5634    0.0018  -0.0011  -0.00000  0.00000    -5.68 s      2.19
  p    2.3304   0.6544   -0.0605  -0.0021   0.00046 -0.00006    -0.05 ns    -0.02
  d   17.4980   2.6101   -0.9098  -0.0231   0.05934 -0.00052    -0.04 cor    2.17
  f    0.3592   0.0666    0.0080   0.0004  -0.00032  0.00002   -0.01
 sum  20.3172   3.8944   -0.9605  -0.0259   0.05948 -0.00056    -5.78 v+c   -3.60
 E_band         2.23367630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1253   0.6070    0.0020  -0.0015  -0.00000  0.00000    -7.88 s      5.62
  p    2.1464   0.7211   -0.0414  -0.0031   0.00061 -0.00004    -0.02 ns    -0.03
  d   16.0144   3.5947   -0.3064  -0.0592   0.03205  0.00066     0.39 cor    5.59
  f    0.3477   0.0633    0.0078   0.0004  -0.00033  0.00002   -0.01
 sum  18.6337   4.9861   -0.3380  -0.0634   0.03233  0.00064    -7.51 v+c   -1.93
 E_band         2.88143261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6413    0.0019  -0.0001  -0.00000 -0.00000     0.45 s     -8.17
  p    2.0779   0.7642   -0.0383  -0.0010   0.00072 -0.00006    -0.06 ns     0.04
  d   13.7243   4.5970   -0.3090   0.0320   0.04042 -0.00034    -0.25 cor   -8.14
  f    0.3359   0.0605    0.0080   0.0004  -0.00031  0.00002   -0.01
 sum  16.2627   6.0629   -0.3374   0.0314   0.04083 -0.00038     0.14 v+c   -8.00
 E_band         3.50852322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2439   1.0376    0.0120  -0.0004  -0.00000  0.00000    -0.83 s      0.11
  p    1.3095   1.5378    0.0208  -0.0027  -0.00015  0.00001     0.01 ns     0.00
  d    1.7682   0.3787   -0.0397  -0.0010  -0.00106 -0.00008     0.01 cor    0.11
  f    0.2971   0.0634   -0.0041  -0.0002  -0.00049 -0.00001    0.00
 sum   3.6187   3.0175   -0.0111  -0.0042  -0.00170 -0.00008    -0.81 v+c   -0.70
 E_band         1.25934446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1968   0.5497    0.0074  -0.0008  -0.00000  0.00000    -3.82 s      2.26
  p    1.6910   0.7342   -0.0176  -0.0023  -0.00025 -0.00000     0.02 ns    -0.02
  d   10.7040   2.5892    0.1384  -0.0177  -0.00601 -0.00009     0.03 cor    2.24
  f    0.3248   0.0693   -0.0040  -0.0002  -0.00051 -0.00001    0.00
 sum  12.9166   3.9424    0.1243  -0.0210  -0.00677 -0.00010    -3.77 v+c   -1.53
 E_band         2.15482504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2009   0.5901    0.0078  -0.0011  -0.00000  0.00000    -5.33 s      4.92
  p    1.6188   0.7912   -0.0105  -0.0028  -0.00026  0.00000     0.03 ns    -0.02
  d   15.9099   3.5849    0.3525  -0.0407  -0.01448  0.00024     0.20 cor    4.90
  f    0.3118   0.0663   -0.0040  -0.0002  -0.00050 -0.00001    0.00
 sum  18.0414   5.0325    0.3458  -0.0447  -0.01524  0.00024    -5.09 v+c   -0.20
 E_band         2.79596995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2076   0.6183    0.0080   0.0027  -0.00000 -0.00000    16.32 s    -32.84
  p    1.6116   0.8218   -0.0139   0.0029  -0.00017 -0.00004    -0.08 ns     0.14
  d   21.6098   4.6088    1.3829   0.3102   0.09667 -0.00508    -3.28 cor  -32.70
  f    0.2993   0.0633   -0.0034  -0.0000  -0.00048 -0.00001   -0.01
 sum  23.7283   6.1121    1.3736   0.3158   0.09603 -0.00513    12.96 v+c  -19.74
 E_band         3.44748668 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3848   9.0000             0.0416           -0.00115
 E_band         4.87943256 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960513463544483     
 <SCF>:   QEL    21.894427011901428     
 <SCF>:   QEL    22.986143021490889     
 <SCF>:   QEL    24.062936991918971     
 <SCF>:   QEL    13.017487449597112     
 <SCF>:   QEL    21.942396844175878     
 <SCF>:   QEL    23.032481992078232     
 <SCF>:   QEL    24.112146181565819     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96051  -0.03949  -0.00000    1  -0.00950   0.00666
       2   721  22  21.89443  -0.10557  -0.00000    1  -0.00950   0.00666
       3   721  23  22.98614  -0.01386   0.00000    1  -0.00950   0.00666
       4   721  24  24.06294   0.06294   0.00000    1  -0.00950   0.00666
       5   721  13  13.01749   0.01749   0.00000    2   0.00950  -0.00666
       6   721  22  21.94240  -0.05760   0.00000    2   0.00950  -0.00666
       7   721  23  23.03248   0.03248  -0.00000    2   0.00950  -0.00666
       8   721  24  24.11215   0.11215   0.00000    2   0.00950  -0.00666

     total energy       -3090.30452892

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751030
 *******************************************************************************

     rms-error for type  1:  V =  7.4225D-04     B =  8.7360D-04
     rms-error for type  2:  V =  2.6771D-03     B =  8.6418D-05
     rms-error for type  3:  V =  2.7382D-03     B =  2.0984D-04
     rms-error for type  4:  V =  1.5152D-03     B =  6.8810D-03
     rms-error for type  5:  V =  1.0648D-03     B =  5.3856D-04
     rms-error for type  6:  V =  2.5272D-04     B =  1.4028D-03
     rms-error for type  7:  V =  7.8174D-04     B =  1.9838D-03
     rms-error for type  8:  V =  1.2300D-03     B =  2.5537D-03
     iter.  27     average:  V =  2.7382D-03     B =  6.8810D-03

     execution time for last iteration        14.180 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  27 ERR 0.274E-02 0.688E-02 EF  0.70086  0.00000 D  27.385 M   0.0416  -0.0012
     ETOT      -3090.30452892    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386243     2     2    core     -
          Al     1  13   2  s  1/2      -6.750684     2     4    core     -
          Al     1  13   2  p  1/2      -3.993714
          Al     1  13   2  p  3/2      -3.961395     6    10    core     -

          Ti     2  22   1  s  1/2    -355.615744     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126328     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682173
          Ti     2  22   2  p  3/2     -31.259174     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364699     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681030
          Ti     2  22   3  p  3/2      -1.632952     6    18    core     -

          V      3  23   1  s  1/2    -392.026454     2     2    core     -
          V      3  23   2  s  1/2     -42.981898     2     4    core     -
          V      3  23   2  p  1/2     -36.106240
          V      3  23   2  p  3/2     -35.585949     6    10    core     -
          V      3  23   3  s  1/2      -3.929437     2    12    core     -
          V      3  23   3  p  1/2      -2.073416
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202064     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047683     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735870
          Cr     4  24   2  p  3/2     -40.102280     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487727     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457501
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415260     2     2    core     -
          Al     5  13   2  s  1/2      -6.771984     2     4    core     -
          Al     5  13   2  p  1/2      -4.015276
          Al     5  13   2  p  3/2      -3.982919     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649463     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162611     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718175
          Ti     6  22   2  p  3/2     -31.295188     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393263     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707543
          Ti     6  22   3  p  3/2      -1.659262     6    18    core     -

          V      7  23   1  s  1/2    -392.057114     2     2    core     -
          V      7  23   2  s  1/2     -43.013257     2     4    core     -
          V      7  23   2  p  1/2     -36.137506
          V      7  23   2  p  3/2     -35.617218     6    10    core     -
          V      7  23   3  s  1/2      -3.955757     2    12    core     -
          V      7  23   3  p  1/2      -2.098349
          V      7  23   3  p  3/2      -2.036775     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220492     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064827     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753116
          Cr     8  24   2  p  3/2     -40.119517     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503256     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472312
          Cr     8  24   3  p  3/2      -2.395524     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38627045      -345271.091    -0.997
   1   1s1/2  1/2  -1   2    -109.38621633       345271.194     0.997
                                                      0.104    -0.000

   1   2s1/2 -1/2  -1  12      -6.75071660       -23335.923    -1.000
   1   2s1/2  1/2  -1   3      -6.75065197        23335.919     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96143457        -3543.587    -1.000
   1   2p3/2 -1/2  -2   4      -3.96140814        -1183.626    -0.331
   1   2p1/2 -1/2   1   5      -3.99370130        -6002.286     0.331
   1   2p3/2  1/2  -2   3      -3.96138176         1178.786     0.335
   1   2p1/2  1/2   1   3      -3.99372767         6007.115    -0.335
   1   2p3/2  3/2  -2   3      -3.96135542         3543.598     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61575592     -1761355.479    -0.992
   2   1s1/2  1/2  -1   2    -355.61573276      1761355.561     0.992
                                                      0.082    -0.000

   2   2s1/2 -1/2  -1   8     -38.12655606      -154128.308    -0.999
   2   2s1/2  1/2  -1   3     -38.12609960       154130.691     0.999
                                                      2.382    -0.000

   2   2p3/2 -3/2  -2  10     -31.25935817       -25846.202    -0.998
   2   2p3/2 -1/2  -2   3     -31.25923512        -8621.771    -0.332
   2   2p1/2 -1/2   1   5     -31.68211313       -45061.895     0.331
   2   2p3/2  1/2  -2   3     -31.25911215         8609.181     0.334
   2   2p1/2  1/2   1   3     -31.68223387        45074.077    -0.333
   2   2p3/2  3/2  -2   3     -31.25898925        25846.605     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36537173       -21217.555    -1.000
   2   3s1/2  1/2  -1   3      -3.36402602        21217.309     1.000
                                                     -0.246     0.000

   2   3p3/2 -3/2  -2  14      -1.63362188        -2965.493    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316725        -1012.616    -0.308
   2   3p1/2 -1/2   1   5      -1.68081480        -5161.437     0.308
   2   3p3/2  1/2  -2   4      -1.63272114          966.238     0.358
   2   3p1/2  1/2   1   4      -1.68126134         5207.857    -0.357
   2   3p3/2  3/2  -2   3      -1.63228309         2965.437     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.201
                                      (S)             2.219
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001215

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02646786     -2023733.072    -0.991
   3   1s1/2  1/2  -1   2    -392.02643949      2023733.312     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98261024      -180153.702    -0.998
   3   2s1/2  1/2  -1   3     -42.98118569       180161.431     0.998
                                                      7.728    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651341       -30275.379    -0.998
   3   2p3/2 -1/2  -2   3     -35.58613647       -10110.425    -0.331
   3   2p1/2 -1/2   1   5     -36.10605600       -52995.614     0.330
   3   2p3/2  1/2  -2   3     -35.58576007        10073.713     0.335
   3   2p1/2  1/2   1   3     -36.10642476        53031.003    -0.334
   3   2p3/2  3/2  -2   3     -35.58538420        30276.686     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93129581       -25385.864    -1.000
   3   3s1/2  1/2  -1   3      -3.92757900        25383.588     1.000
                                                     -2.276     0.000

   3   3p3/2 -3/2  -2  14      -2.01382700        -3598.698    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256200        -1264.820    -0.279
   3   3p1/2 -1/2   1   5      -2.07285567        -6255.181     0.279
   3   3p3/2  1/2  -2   4      -2.01134808         1144.525     0.384
   3   3p1/2  1/2   1   4      -2.07407289         6375.981    -0.384
   3   3p3/2  3/2  -2   3      -2.01017954         3598.178     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.661
                                      (S)             5.692
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001213

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20207713     -2312159.177    -0.990
   4   1s1/2  1/2  -1   2    -430.20205028      2312158.905     0.990
                                                     -0.272     0.000

   4   2s1/2 -1/2  -1   7     -48.04658929      -209114.708    -0.998
   4   2s1/2  1/2  -1   3     -48.04877656       209102.226     0.998
                                                    -12.482     0.000

   4   2p3/2 -3/2  -2   9     -40.10143084       -35187.437    -0.998
   4   2p3/2 -1/2  -2   3     -40.10199605       -11702.540    -0.335
   4   2p1/2 -1/2   1   5     -40.73614745       -61908.022     0.334
   4   2p3/2  1/2  -2   3     -40.10256224        11755.256     0.330
   4   2p1/2  1/2   1   3     -40.73559425        61857.445    -0.329
   4   2p3/2  3/2  -2   3     -40.10312943        35185.330     0.998
                                                      0.032     0.000

   4   3s1/2 -1/2  -1  11      -4.48519103       -29934.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49026230        29941.059     1.000
                                                      6.187    -0.000

   4   3p3/2 -3/2  -2  13      -2.37835500        -4283.255    -1.000
   4   3p3/2 -1/2  -2   4      -2.37991905        -1358.054    -0.388
   4   3p1/2 -1/2   1   5      -2.45839017        -7632.191     0.388
   4   3p3/2  1/2  -2   4      -2.38154844         1512.268     0.275
   4   3p1/2  1/2   1   4      -2.45675188         7476.567    -0.274
   4   3p3/2  3/2  -2   3      -2.38325209         4284.663     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -6.537
                                      (S)            -6.567
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000492

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41527970      -345275.651    -0.997
   5   1s1/2  1/2  -1   2    -109.41524057       345275.732     0.997
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1  12      -6.77200916       -23352.102    -1.000
   5   2s1/2  1/2  -1   3      -6.77195867        23352.126     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98294969        -3547.459    -1.000
   5   2p3/2 -1/2  -2   4      -3.98292899        -1184.390    -0.331
   5   2p1/2 -1/2   1   5      -4.01526584        -6009.312     0.331
   5   2p3/2  1/2  -2   3      -3.98290832         1180.598     0.335
   5   2p1/2  1/2   1   3      -4.01528648         6013.089    -0.335
   5   2p3/2  3/2  -2   3      -3.98288767         3547.473     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64947141     -1761353.366    -0.992
   6   1s1/2  1/2  -1   2    -355.64945461      1761353.449     0.992
                                                      0.083    -0.000

   6   2s1/2 -1/2  -1   8     -38.16282344      -154127.029    -0.999
   6   2s1/2  1/2  -1   3     -38.16239787       154129.281     0.999
                                                      2.252    -0.000

   6   2p3/2 -3/2  -2  10     -31.29535976       -25845.534    -0.998
   6   2p3/2 -1/2  -2   3     -31.29524549        -8621.095    -0.332
   6   2p1/2 -1/2   1   5     -31.71811861       -45061.120     0.331
   6   2p3/2  1/2  -2   3     -31.29513127         8609.402     0.333
   6   2p1/2  1/2   1   3     -31.71823071        45072.428    -0.333
   6   2p3/2  3/2  -2   3     -31.29501712        25845.915     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39389368       -21260.637    -1.000
   6   3s1/2  1/2  -1   3      -3.39263250        21260.430     1.000
                                                     -0.207     0.000

   6   3p3/2 -3/2  -2  15      -1.65989005        -2975.479    -1.000
   6   3p3/2 -1/2  -2   4      -1.65946370        -1014.392    -0.310
   6   3p1/2 -1/2   1   5      -1.70734047        -5180.024     0.310
   6   3p3/2  1/2  -2   4      -1.65904482          970.892     0.356
   6   3p1/2  1/2   1   4      -1.70775969         5223.556    -0.356
   6   3p3/2  3/2  -2   3      -1.65863302         2975.436     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.113
                                      (S)             2.128
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000983

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05712333     -2023733.488    -0.991
   7   1s1/2  1/2  -1   2    -392.05710446      2023733.689     0.991
                                                      0.201    -0.000

   7   2s1/2 -1/2  -1   7     -43.01385581      -180154.477    -0.998
   7   2s1/2  1/2  -1   3     -43.01265803       180161.009     0.998
                                                      6.532    -0.000

   7   2p3/2 -3/2  -2   9     -35.61769206       -30275.333    -0.998
   7   2p3/2 -1/2  -2   3     -35.61737575       -10107.410    -0.331
   7   2p1/2 -1/2   1   5     -36.13735148       -52998.203     0.330
   7   2p3/2  1/2  -2   3     -35.61705981        10076.596     0.334
   7   2p1/2  1/2   1   3     -36.13766096        53027.898    -0.333
   7   2p3/2  3/2  -2   3     -35.61674425        30276.437     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95731335       -25417.940    -1.000
   7   3s1/2  1/2  -1   3      -3.95420070        25415.924     1.000
                                                     -2.016     0.000

   7   3p3/2 -3/2  -2  14      -2.03830080        -3606.530    -1.000
   7   3p3/2 -1/2  -2   4      -2.03724904        -1256.018    -0.288
   7   3p1/2 -1/2   1   5      -2.09787316        -6280.004     0.288
   7   3p3/2  1/2  -2   4      -2.03623266         1155.438     0.376
   7   3p1/2  1/2   1   4      -2.09889242         6381.029    -0.376
   7   3p3/2  3/2  -2   3      -2.03524830         3606.075     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.693
                                      (S)             4.717
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000823

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22047599     -2312163.485    -0.990
   8   1s1/2  1/2  -1   2    -430.22050796      2312161.901     0.990
                                                     -1.583     0.000

   8   2s1/2 -1/2  -1   7     -48.05991617      -209137.505    -0.998
   8   2s1/2  1/2  -1   3     -48.06973895       209082.690     0.998
                                                    -54.814     0.000

   8   2p3/2 -3/2  -2   9     -40.11567290       -35191.443    -0.998
   8   2p3/2 -1/2  -2   4     -40.11821562       -11611.735    -0.343
   8   2p1/2 -1/2   1   5     -40.75438919       -61996.104     0.342
   8   2p3/2  1/2  -2   3     -40.12077834        11850.399     0.322
   8   2p1/2  1/2   1   3     -40.75188338        61766.837    -0.321
   8   2p3/2  3/2  -2   3     -40.12336155        35182.186     0.998
                                                      0.140     0.000

   8   3s1/2 -1/2  -1  11      -4.49175413       -29940.780    -1.000
   8   3s1/2  1/2  -1   3      -4.51475728        29964.958     1.000
                                                     24.178    -0.000

   8   3p3/2 -3/2  -2  14      -2.38435344        -4285.294    -1.000
   8   3p3/2 -1/2  -2   4      -2.39049894        -1210.484    -0.552
   8   3p1/2 -1/2   1   5      -2.47735618        -7790.014     0.552
   8   3p3/2  1/2  -2   4      -2.39767720         1933.693     0.044
   8   3p1/2  1/2   1   4      -2.47014315         7061.338    -0.044
   8   3p3/2  3/2  -2   3      -2.40669592         4290.761     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -32.079
                                      (S)           -32.220
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002005


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340481625
                  INT       -0.0340481625     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003934854
                  INT       -0.0003934854     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000086668
                  INT        0.0000086668     RAT   1.0000000000
 IT   2  charge   DNS       -0.0124829276
                  INT       -0.0124829276     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020781860
                  INT       -0.0020781860     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001681955
                  INT       -0.0001681955     RAT   1.0000000000
 IT   3  charge   DNS        0.0098347869
                  INT        0.0098347869     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047751823
                  INT       -0.0047751823     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000460659
                  INT        0.0000460659     RAT   1.0000000000
 IT   4  charge   DNS        0.0165087753
                  INT        0.0165087753     RAT   1.0000000000
 IT   4  spin     DNS       -0.0048120551
                  INT       -0.0048120551     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000732770
                  INT        0.0000732770     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338751843
                  INT       -0.0338751843     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004812443
                  INT       -0.0004812443     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000085547
                  INT       -0.0000085547     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560231487
                  INT       -0.0560231487     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020438905
                  INT       -0.0020438905     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000212320
                  INT       -0.0000212320     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556307695
                  INT       -0.0556307695     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024588127
                  INT       -0.0024588127     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000637462
                  INT       -0.0000637462     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439709632
                  INT       -0.0439709632     RAT   1.0000000000
 IT   8  spin     DNS        0.0055634194
                  INT        0.0055634194     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007662323
                  INT       -0.0007662323     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997787189
 <SCF>:     TOTDOSEF    27.3782705674  TOTDOSEFX   27.3782705674

 <CHRDNS>:  TOTNOS       8.9997787189  DQ          -0.0002212811
 <CHRDNS>:  TOTDOS      27.3782705674  TOTDOSX     27.3782705674


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00022128 els.
 E_F CORRECTION      0.00000808
 NEW FERMI ENERGY    0.70086527


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0996   1.0527    0.0028  -0.0008  -0.00000  0.00000    -2.08 s      0.10
  p    1.3777   1.5323    0.0222  -0.0032   0.00075 -0.00001     0.01 ns     0.00
  d    1.3462   0.3159    0.0467   0.0007  -0.00212 -0.00003    -0.01 cor    0.10
  f    0.3603   0.0596    0.0087   0.0005  -0.00046  0.00001   -0.01
 sum   3.1838   2.9605    0.0804  -0.0028  -0.00183 -0.00003    -2.08 v+c   -1.98
 E_band         1.28622820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1296   0.5634    0.0019  -0.0011  -0.00000  0.00000    -5.48 s      2.22
  p    2.3303   0.6544   -0.0537  -0.0021   0.00042 -0.00006    -0.05 ns    -0.02
  d   17.5040   2.6100   -0.9056  -0.0230   0.05860 -0.00048    -0.03 cor    2.20
  f    0.3591   0.0666    0.0083   0.0004  -0.00031  0.00002   -0.01
 sum  20.3229   3.8943   -0.9491  -0.0258   0.05872 -0.00052    -5.57 v+c   -3.37
 E_band         2.23364529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1252   0.6070    0.0021  -0.0015  -0.00000  0.00000    -7.71 s      5.69
  p    2.1463   0.7211   -0.0353  -0.0030   0.00056 -0.00004    -0.02 ns    -0.03
  d   16.0163   3.5947   -0.2927  -0.0594   0.03001  0.00069     0.40 cor    5.66
  f    0.3476   0.0633    0.0081   0.0004  -0.00032  0.00002   -0.01
 sum  18.6354   4.9861   -0.3178  -0.0635   0.03025  0.00067    -7.34 v+c   -1.68
 E_band         2.88145274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6413    0.0020  -0.0002  -0.00000  0.00000    -0.30 s     -6.57
  p    2.0777   0.7642   -0.0321  -0.0011   0.00067 -0.00006    -0.05 ns     0.03
  d   13.7163   4.5969   -0.2446   0.0209   0.03561 -0.00024    -0.17 cor   -6.54
  f    0.3359   0.0605    0.0082   0.0005  -0.00030  0.00002   -0.01
 sum  16.2543   6.0629   -0.2665   0.0199   0.03598 -0.00027    -0.52 v+c   -7.05
 E_band         3.50859220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2438   1.0376    0.0119  -0.0003  -0.00000  0.00000    -0.59 s      0.10
  p    1.3093   1.5378    0.0224  -0.0024  -0.00018  0.00001     0.01 ns     0.00
  d    1.7683   0.3787   -0.0364  -0.0011  -0.00083 -0.00007     0.01 cor    0.10
  f    0.2971   0.0634   -0.0036  -0.0002  -0.00043 -0.00001    0.00
 sum   3.6184   3.0175   -0.0057  -0.0040  -0.00144 -0.00007    -0.57 v+c   -0.46
 E_band         1.25938366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1967   0.5497    0.0076  -0.0008  -0.00000  0.00000    -3.53 s      2.13
  p    1.6909   0.7342   -0.0130  -0.0022  -0.00029 -0.00000     0.02 ns    -0.01
  d   10.7019   2.5892    0.1589  -0.0164  -0.00685 -0.00008     0.03 cor    2.11
  f    0.3248   0.0693   -0.0034  -0.0002  -0.00046 -0.00001    0.00
 sum  12.9143   3.9424    0.1501  -0.0196  -0.00759 -0.00008    -3.48 v+c   -1.37
 E_band         2.15487925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2008   0.5901    0.0080  -0.0010  -0.00000  0.00000    -4.98 s      4.72
  p    1.6187   0.7912   -0.0063  -0.0027  -0.00030  0.00000     0.03 ns    -0.02
  d   15.9072   3.5849    0.3726  -0.0378  -0.01511  0.00022     0.19 cor    4.69
  f    0.3118   0.0663   -0.0035  -0.0002  -0.00044 -0.00001    0.00
 sum  18.0385   5.0325    0.3708  -0.0418  -0.01585  0.00022    -4.76 v+c   -0.06
 E_band         2.79601603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.6183    0.0082   0.0027  -0.00000 -0.00000    16.21 s    -32.22
  p    1.6115   0.8218   -0.0097   0.0028  -0.00021 -0.00004    -0.08 ns     0.14
  d   21.5987   4.6087    1.3693   0.3063   0.09524 -0.00500    -3.23 cor  -32.08
  f    0.2993   0.0633   -0.0029  -0.0001  -0.00042 -0.00001   -0.01
 sum  23.7169   6.1121    1.3650   0.3118   0.09461 -0.00504    12.90 v+c  -19.18
 E_band         3.44756440 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3783   9.0000             0.0392           -0.00109
 E_band         4.87951818 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960487977974084     
 <SCF>:   QEL    21.894322144720785     
 <SCF>:   QEL    22.986101493271697     
 <SCF>:   QEL    24.062931852603221     
 <SCF>:   QEL    13.017530193586794     
 <SCF>:   QEL    21.942445393222684     
 <SCF>:   QEL    23.032498078662758     
 <SCF>:   QEL    24.112143059512363     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96049  -0.03951   0.00000    1  -0.00953   0.00667
       2   721  22  21.89432  -0.10568  -0.00000    1  -0.00953   0.00667
       3   721  23  22.98610  -0.01390   0.00000    1  -0.00953   0.00667
       4   721  24  24.06293   0.06293   0.00000    1  -0.00953   0.00667
       5   721  13  13.01753   0.01753  -0.00000    2   0.00953  -0.00667
       6   721  22  21.94245  -0.05755   0.00000    2   0.00953  -0.00667
       7   721  23  23.03250   0.03250  -0.00000    2   0.00953  -0.00667
       8   721  24  24.11214   0.11214  -0.00000    2   0.00953  -0.00667

     total energy       -3090.30453396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751033
 *******************************************************************************

     rms-error for type  1:  V =  6.5588D-04     B =  8.3581D-04
     rms-error for type  2:  V =  1.7766D-03     B =  2.2092D-04
     rms-error for type  3:  V =  2.4332D-03     B =  2.6041D-04
     rms-error for type  4:  V =  1.3378D-03     B =  6.1348D-03
     rms-error for type  5:  V =  9.5289D-04     B =  4.8596D-04
     rms-error for type  6:  V =  3.7523D-04     B =  1.4077D-03
     rms-error for type  7:  V =  6.4177D-04     B =  2.1331D-03
     rms-error for type  8:  V =  1.5810D-03     B =  2.1821D-03
     iter.  28     average:  V =  2.4332D-03     B =  6.1348D-03

     execution time for last iteration        14.176 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  28 ERR 0.243E-02 0.613E-02 EF  0.70087  0.00001 D  27.378 M   0.0392  -0.0011
     ETOT      -3090.30453396    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386363     2     2    core     -
          Al     1  13   2  s  1/2      -6.750657     2     4    core     -
          Al     1  13   2  p  1/2      -3.993690
          Al     1  13   2  p  3/2      -3.961370     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126530     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682422
          Ti     2  22   2  p  3/2     -31.259419     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680998
          Ti     2  22   3  p  3/2      -1.632921     6    18    core     -

          V      3  23   1  s  1/2    -392.027287     2     2    core     -
          V      3  23   2  s  1/2     -42.982283     2     4    core     -
          V      3  23   2  p  1/2     -36.106681
          V      3  23   2  p  3/2     -35.586386     6    10    core     -
          V      3  23   3  s  1/2      -3.929445     2    12    core     -
          V      3  23   3  p  1/2      -2.073420
          V      3  23   3  p  3/2      -2.012005     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203435     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048326     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736610
          Cr     4  24   2  p  3/2     -40.103013     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487761     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457532
          Cr     4  24   3  p  3/2      -2.380832     6    18    core     -

          Al     5  13   1  s  1/2    -109.415437     2     2    core     -
          Al     5  13   2  s  1/2      -6.772052     2     4    core     -
          Al     5  13   2  p  1/2      -4.015343
          Al     5  13   2  p  3/2      -3.982986     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649878     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162737     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718333
          Ti     6  22   2  p  3/2     -31.295345     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393264     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707546
          Ti     6  22   3  p  3/2      -1.659265     6    18    core     -

          V      7  23   1  s  1/2    -392.057673     2     2    core     -
          V      7  23   2  s  1/2     -43.013487     2     4    core     -
          V      7  23   2  p  1/2     -36.137776
          V      7  23   2  p  3/2     -35.617485     6    10    core     -
          V      7  23   3  s  1/2      -3.955775     2    12    core     -
          V      7  23   3  p  1/2      -2.098367
          V      7  23   3  p  3/2      -2.036792     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221648     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065346     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753718
          Cr     8  24   2  p  3/2     -40.120113     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503306     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472363
          Cr     8  24   3  p  3/2      -2.395573     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638335      -345271.345    -0.997
   1   1s1/2  1/2  -1   2    -109.38634343       345271.420     0.997
                                                      0.075    -0.000

   1   2s1/2 -1/2  -1  12      -6.75068095       -23335.946    -1.000
   1   2s1/2  1/2  -1   3      -6.75063389        23335.941     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96139914        -3543.602    -1.000
   1   2p3/2 -1/2  -2   4      -3.96137988        -1182.971    -0.332
   1   2p1/2 -1/2   1   5      -3.99368029        -6002.967     0.331
   1   2p3/2  1/2  -2   3      -3.96136064         1179.442     0.335
   1   2p1/2  1/2   1   3      -3.99369952         6006.488    -0.335
   1   2p3/2  3/2  -2   3      -3.96134142         3543.609     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000002

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634630     -1761356.013    -0.992
   2   1s1/2  1/2  -1   2    -355.61632614      1761356.103     0.992
                                                      0.091    -0.000

   2   2s1/2 -1/2  -1   8     -38.12676601      -154129.017    -0.999
   2   2s1/2  1/2  -1   3     -38.12629489       154131.497     0.999
                                                      2.481    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960897       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.25948230        -8622.014    -0.332
   2   2p1/2 -1/2   1   5     -31.68235988       -45062.015     0.331
   2   2p3/2  1/2  -2   3     -31.25935571         8609.053     0.334
   2   2p1/2  1/2   1   3     -31.68248414        45074.551    -0.333
   2   2p3/2  3/2  -2   3     -31.25922919        25846.785     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36536241       -21217.656    -1.000
   2   3s1/2  1/2  -1   3      -3.36396922        21217.401     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63361358        -2965.510    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314283        -1013.494    -0.307
   2   3p1/2 -1/2   1   5      -1.68077631        -5160.588     0.307
   2   3p3/2  1/2  -2   4      -1.63268121          965.501     0.358
   2   3p1/2  1/2   1   4      -1.68123839         5208.628    -0.358
   2   3p3/2  3/2  -2   3      -1.63222821         2965.450     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.298
                                      (S)             2.316
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001246

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02729854     -2023733.696    -0.991
   3   1s1/2  1/2  -1   2    -392.02727476      2023733.944     0.991
                                                      0.248    -0.000

   3   2s1/2 -1/2  -1   7     -42.98303028      -180154.482    -0.998
   3   2s1/2  1/2  -1   3     -42.98153492       180162.631     0.998
                                                      8.150    -0.000

   3   2p3/2 -3/2  -2   9     -35.58697729       -30275.560    -0.998
   3   2p3/2 -1/2  -2   3     -35.58658226       -10111.382    -0.331
   3   2p1/2 -1/2   1   5     -36.10648820       -52995.141     0.330
   3   2p3/2  1/2  -2   3     -35.58618781        10072.912     0.335
   3   2p1/2  1/2   1   3     -36.10687459        53032.217    -0.334
   3   2p3/2  3/2  -2   3     -35.58579395        30276.938     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139577       -25386.354    -1.000
   3   3s1/2  1/2  -1   3      -3.92749413        25383.920     1.000
                                                     -2.434     0.000

   3   3p3/2 -3/2  -2  14      -2.01391865        -3598.797    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258899        -1268.328    -0.276
   3   3p1/2 -1/2   1   5      -2.07283432        -6251.821     0.276
   3   3p3/2  1/2  -2   4      -2.01131572         1142.111     0.387
   3   3p1/2  1/2   1   4      -2.07411114         6378.581    -0.387
   3   3p3/2  3/2  -2   3      -2.01009223         3598.239     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.931
                                      (S)             5.963
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20344870     -2312160.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20342146      2312160.030     0.990
                                                     -0.004     0.000

   4   2s1/2 -1/2  -1   7     -48.04809725      -209111.574    -0.998
   4   2s1/2  1/2  -1   3     -48.04855526       209108.793     0.998
                                                     -2.781     0.000

   4   2p3/2 -3/2  -2   9     -40.10283901       -35186.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10295467       -11723.539    -0.333
   4   2p1/2 -1/2   1   5     -40.73666620       -61888.630     0.332
   4   2p3/2  1/2  -2   3     -40.10307037        11734.307     0.332
   4   2p1/2  1/2   1   3     -40.73655342        61878.338    -0.331
   4   2p3/2  3/2  -2   3     -40.10318612        35186.523     0.998
                                                      0.007     0.000

   4   3s1/2 -1/2  -1  11      -4.48725370       -29937.675    -1.000
   4   3s1/2  1/2  -1   3      -4.48826790        29939.542     1.000
                                                      1.868    -0.000

   4   3p3/2 -3/2  -2  13      -2.38035247        -4283.870    -1.000
   4   3p3/2 -1/2  -2   4      -2.38066933        -1413.226    -0.344
   4   3p1/2 -1/2   1   5      -2.45769562        -7576.797     0.344
   4   3p3/2  1/2  -2   3      -2.38098884         1443.382     0.322
   4   3p1/2  1/2   1   3      -2.45737342         7546.206    -0.322
   4   3p3/2  3/2  -2   3      -2.38131106         4284.302     1.000
                                                     -0.003    -0.000

  ---------------------------------------------------------
                                                     -0.913
                                      (S)            -0.917
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41544721      -345275.877    -0.997
   5   1s1/2  1/2  -1   2    -109.41542614       345275.936     0.997
                                                      0.059    -0.000

   5   2s1/2 -1/2  -1  12      -6.77206713       -23352.094    -1.000
   5   2s1/2  1/2  -1   3      -6.77203752        23352.121     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98300441        -3547.467    -1.000
   5   2p3/2 -1/2  -2   4      -3.98299205        -1183.624    -0.332
   5   2p1/2 -1/2   1   5      -4.01533728        -6010.090     0.332
   5   2p3/2  1/2  -2   3      -3.98297971         1181.361     0.334
   5   2p1/2  1/2   1   3      -4.01534960         6012.342    -0.334
   5   2p3/2  3/2  -2   3      -3.98296738         3547.479     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64988493     -1761353.799    -0.992
   6   1s1/2  1/2  -1   2    -355.64987099      1761353.877     0.992
                                                      0.078    -0.000

   6   2s1/2 -1/2  -1   8     -38.16290199      -154127.814    -0.999
   6   2s1/2  1/2  -1   3     -38.16257166       154129.563     0.999
                                                      1.749    -0.000

   6   2p3/2 -3/2  -2  10     -31.29547835       -25845.699    -0.998
   6   2p3/2 -1/2  -2   3     -31.29538946        -8619.835    -0.332
   6   2p1/2 -1/2   1   5     -31.71828990       -45062.589     0.331
   6   2p3/2  1/2  -2   3     -31.29530060         8610.738     0.333
   6   2p1/2  1/2   1   3     -31.71837712        45071.388    -0.332
   6   2p3/2  3/2  -2   3     -31.29521178        25845.994     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39375651       -21260.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39277146        21260.414     1.000
                                                     -0.139     0.000

   6   3p3/2 -3/2  -2  15      -1.65975727        -2975.461    -1.000
   6   3p3/2 -1/2  -2   4      -1.65942477        -1009.345    -0.315
   6   3p1/2 -1/2   1   5      -1.70738679        -5185.063     0.315
   6   3p3/2  1/2  -2   3      -1.65909682          975.296     0.351
   6   3p1/2  1/2   1   3      -1.70771495         5219.127    -0.351
   6   3p3/2  3/2  -2   3      -1.65877323         2975.438     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.676
                                      (S)             1.688
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000813

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05767931     -2023733.996    -0.991
   7   1s1/2  1/2  -1   2    -392.05766631      2023734.169     0.991
                                                      0.173    -0.000

   7   2s1/2 -1/2  -1   7     -43.01399628      -180155.638    -0.998
   7   2s1/2  1/2  -1   3     -43.01297769       180161.222     0.998
                                                      5.583    -0.000

   7   2p3/2 -3/2  -2   9     -35.61788754       -30275.566    -0.998
   7   2p3/2 -1/2  -2   3     -35.61761893       -10105.128    -0.331
   7   2p1/2 -1/2   1   5     -36.13764451       -53000.719     0.330
   7   2p3/2  1/2  -2   3     -35.61735059        10078.957     0.334
   7   2p1/2  1/2   1   3     -36.13790733        53025.935    -0.333
   7   2p3/2  3/2  -2   3     -35.61708252        30276.509     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95709975       -25417.912    -1.000
   7   3s1/2  1/2  -1   3      -3.95445021        25416.162     1.000
                                                     -1.750     0.000

   7   3p3/2 -3/2  -2  14      -2.03809139        -3606.521    -1.000
   7   3p3/2 -1/2  -2   4      -2.03720068        -1247.524    -0.295
   7   3p1/2 -1/2   1   5      -2.09795796        -6288.575     0.295
   7   3p3/2  1/2  -2   4      -2.03633541         1161.948     0.370
   7   3p1/2  1/2   1   4      -2.09882570         6374.536    -0.370
   7   3p3/2  3/2  -2   3      -2.03549353         3606.128     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.985
                                      (S)             4.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000708

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22163090     -2312164.323    -0.990
   8   1s1/2  1/2  -1   2    -430.22166560      2312162.842     0.990
                                                     -1.481     0.000

   8   2s1/2 -1/2  -1   7     -48.06076434      -209137.113    -0.998
   8   2s1/2  1/2  -1   3     -48.06992861       209086.003     0.998
                                                    -51.111     0.000

   8   2p3/2 -3/2  -2   9     -40.11652558       -35191.451    -0.998
   8   2p3/2 -1/2  -2   4     -40.11889962       -11619.543    -0.343
   8   2p1/2 -1/2   1   5     -40.75490507       -61989.280     0.341
   8   2p3/2  1/2  -2   3     -40.12129109        11842.255     0.323
   8   2p1/2  1/2   1   3     -40.75256665        61775.329    -0.322
   8   2p3/2  3/2  -2   3     -40.12370039        35182.820     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.49257652       -29941.945    -1.000
   8   3s1/2  1/2  -1   3      -4.51403601        29964.506     1.000
                                                     22.561    -0.000

   8   3p3/2 -3/2  -2  14      -2.38515244        -4285.549    -1.000
   8   3p3/2 -1/2  -2   4      -2.39095816        -1218.091    -0.540
   8   3p1/2 -1/2   1   5      -2.47699549        -7782.375     0.540
   8   3p3/2  1/2  -2   4      -2.39768587         1890.578     0.065
   8   3p1/2  1/2   1   4      -2.47023532         7104.787    -0.065
   8   3p3/2  3/2  -2   3      -2.40599522         4290.650     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -29.901
                                      (S)           -30.031
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001880


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340548655
                  INT       -0.0340548655     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003016084
                  INT       -0.0003016084     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000079981
                  INT        0.0000079981     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123680360
                  INT       -0.0123680360     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022697421
                  INT       -0.0022697421     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001287645
                  INT       -0.0001287645     RAT   1.0000000000
 IT   3  charge   DNS        0.0099180445
                  INT        0.0099180445     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048256732
                  INT       -0.0048256732     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000629771
                  INT        0.0000629771     RAT   1.0000000000
 IT   4  charge   DNS        0.0165157306
                  INT        0.0165157306     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044861348
                  INT       -0.0044861348     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000420221
                  INT        0.0000420221     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338705626
                  INT       -0.0338705626     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004293823
                  INT       -0.0004293823     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000049421
                  INT       -0.0000049421     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560373681
                  INT       -0.0560373681     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016746783
                  INT       -0.0016746783     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000124238
                  INT       -0.0000124238     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556705415
                  INT       -0.0556705415     RAT   1.0000000000
 IT   7  spin     DNS       -0.0016867769
                  INT       -0.0016867769     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000707476
                  INT       -0.0000707476     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440637029
                  INT       -0.0440637029     RAT   1.0000000000
 IT   8  spin     DNS        0.0061734915
                  INT        0.0061734915     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007321118
                  INT       -0.0007321118     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999142193
 <SCF>:     TOTDOSEF    27.3488431589  TOTDOSEFX   27.3488431589

 <CHRDNS>:  TOTNOS       8.9999142193  DQ          -0.0000857807
 <CHRDNS>:  TOTDOS      27.3488431589  TOTDOSX     27.3488431589


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00008578 els.
 E_F CORRECTION      0.00000314
 NEW FERMI ENERGY    0.70086841


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0995   1.0527    0.0029  -0.0006  -0.00000  0.00000    -1.76 s      0.07
  p    1.3762   1.5323    0.0294  -0.0024   0.00069 -0.00001     0.01 ns     0.00
  d    1.3450   0.3159    0.0487   0.0008  -0.00184 -0.00003    -0.01 cor    0.07
  f    0.3601   0.0596    0.0097   0.0006  -0.00040  0.00001   -0.01
 sum   3.1808   2.9605    0.0907  -0.0017  -0.00155 -0.00003    -1.77 v+c   -1.70
 E_band         1.28622228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5634    0.0024  -0.0009  -0.00000  0.00000    -4.79 s      2.32
  p    2.3274   0.6545   -0.0294  -0.0020   0.00029 -0.00005    -0.05 ns    -0.02
  d   17.5100   2.6099   -0.8894  -0.0229   0.05613 -0.00036    -0.01 cor    2.30
  f    0.3589   0.0666    0.0093   0.0005  -0.00027  0.00002   -0.01
 sum  20.3258   3.8943   -0.9072  -0.0253   0.05615 -0.00039    -4.85 v+c   -2.55
 E_band         2.23369178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1251   0.6070    0.0026  -0.0013  -0.00000  0.00000    -7.14 s      5.96
  p    2.1436   0.7211   -0.0136  -0.0028   0.00041 -0.00004    -0.02 ns    -0.03
  d   16.0056   3.5946   -0.2416  -0.0603   0.02277  0.00079     0.43 cor    5.93
  f    0.3474   0.0633    0.0090   0.0005  -0.00028  0.00002   -0.01
 sum  18.6217   4.9861   -0.2436  -0.0640   0.02290  0.00076    -6.74 v+c   -0.81
 E_band         2.88147275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6413    0.0025  -0.0006  -0.00000  0.00000    -2.92 s     -0.92
  p    2.0749   0.7643   -0.0100  -0.0017   0.00049 -0.00005    -0.03 ns     0.00
  d   13.6804   4.5968   -0.0159  -0.0182   0.01874  0.00013     0.13 cor   -0.91
  f    0.3357   0.0605    0.0090   0.0005  -0.00026  0.00002   -0.01
 sum  16.2153   6.0628   -0.0144  -0.0201   0.01897  0.00010    -2.83 v+c   -3.74
 E_band         3.50858563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2435   1.0377    0.0118  -0.0000  -0.00000 -0.00000     0.24 s      0.09
  p    1.3080   1.5378    0.0284  -0.0016  -0.00027  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0247  -0.0015  -0.00003 -0.00005     0.01 cor    0.09
  f    0.2967   0.0634   -0.0016  -0.0003  -0.00024 -0.00001    0.00
 sum   3.6157   3.0176    0.0139  -0.0034  -0.00054 -0.00005     0.27 v+c    0.35
 E_band         1.25940602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0082  -0.0006  -0.00000  0.00000    -2.54 s      1.69
  p    1.6891   0.7343    0.0037  -0.0021  -0.00042  0.00000     0.02 ns    -0.01
  d   10.6937   2.5892    0.2317  -0.0120  -0.00983 -0.00002     0.03 cor    1.68
  f    0.3244   0.0693   -0.0012  -0.0003  -0.00026 -0.00001    0.00
 sum  12.9037   3.9424    0.2424  -0.0150  -0.01051 -0.00002    -2.49 v+c   -0.81
 E_band         2.15487391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0086  -0.0008  -0.00000  0.00000    -3.74 s      4.01
  p    1.6170   0.7912    0.0088  -0.0025  -0.00043  0.00001     0.03 ns    -0.02
  d   15.9002   3.5850    0.4443  -0.0279  -0.01728  0.00014     0.13 cor    3.99
  f    0.3114   0.0663   -0.0014  -0.0003  -0.00025 -0.00001    0.00
 sum  18.0292   5.0325    0.4603  -0.0315  -0.01797  0.00014    -3.58 v+c    0.41
 E_band         2.79604103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.6183    0.0088   0.0027  -0.00000 -0.00000    15.82 s    -30.03
  p    1.6096   0.8218    0.0055   0.0027  -0.00036 -0.00003    -0.07 ns     0.13
  d   21.5699   4.6089    1.3243   0.2927   0.09059 -0.00468    -3.05 cor  -29.90
  f    0.2990   0.0633   -0.0009  -0.0002  -0.00024 -0.00001   -0.00
 sum  23.6858   6.1123    1.3377   0.2978   0.08999 -0.00472    12.70 v+c  -17.20
 E_band         3.44779640 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3488   9.0000             0.0307           -0.00089
 E_band         4.87957798 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960456459323741     
 <SCF>:   QEL    21.894341779044563     
 <SCF>:   QEL    22.986059897041173     
 <SCF>:   QEL    24.062844444980428     
 <SCF>:   QEL    13.017550216583036     
 <SCF>:   QEL    21.942436478097434     
 <SCF>:   QEL    23.032531265984183     
 <SCF>:   QEL    24.112319822091667     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96046  -0.03954   0.00000    1  -0.00957   0.00671
       2   721  22  21.89434  -0.10566  -0.00000    1  -0.00957   0.00671
       3   721  23  22.98606  -0.01394   0.00000    1  -0.00957   0.00671
       4   721  24  24.06284   0.06284   0.00000    1  -0.00957   0.00671
       5   721  13  13.01755   0.01755   0.00000    2   0.00957  -0.00671
       6   721  22  21.94244  -0.05756   0.00000    2   0.00957  -0.00671
       7   721  23  23.03253   0.03253  -0.00000    2   0.00957  -0.00671
       8   721  24  24.11232   0.11232   0.00000    2   0.00957  -0.00671

     total energy       -3090.30454904

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  8.5546D-04     B =  7.3060D-04
     rms-error for type  2:  V =  2.6254D-03     B =  6.8856D-04
     rms-error for type  3:  V =  2.2972D-03     B =  6.3373D-04
     rms-error for type  4:  V =  1.9225D-03     B =  3.4940D-03
     rms-error for type  5:  V =  1.8139D-03     B =  3.3765D-04
     rms-error for type  6:  V =  3.5467D-04     B =  1.4569D-03
     rms-error for type  7:  V =  5.8838D-04     B =  2.6743D-03
     rms-error for type  8:  V =  4.6389D-04     B =  8.9180D-04
     iter.  29     average:  V =  2.6254D-03     B =  3.4940D-03

     execution time for last iteration        14.182 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  29 ERR 0.263E-02 0.349E-02 EF  0.70087  0.00000 D  27.349 M   0.0307  -0.0009
     ETOT      -3090.30454904    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386428     2     2    core     -
          Al     1  13   2  s  1/2      -6.750491     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.617018     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126929     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682858
          Ti     2  22   2  p  3/2     -31.259852     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364711     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681032
          Ti     2  22   3  p  3/2      -1.632952     6    18    core     -

          V      3  23   1  s  1/2    -392.027925     2     2    core     -
          V      3  23   2  s  1/2     -42.982678     2     4    core     -
          V      3  23   2  p  1/2     -36.107110
          V      3  23   2  p  3/2     -35.586813     6    10    core     -
          V      3  23   3  s  1/2      -3.929485     2    12    core     -
          V      3  23   3  p  1/2      -2.073449
          V      3  23   3  p  3/2      -2.012032     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204070     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048708     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737028
          Cr     4  24   2  p  3/2     -40.103428     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487766     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457535
          Cr     4  24   3  p  3/2      -2.380833     6    18    core     -

          Al     5  13   1  s  1/2    -109.415465     2     2    core     -
          Al     5  13   2  s  1/2      -6.771908     2     4    core     -
          Al     5  13   2  p  1/2      -4.015215
          Al     5  13   2  p  3/2      -3.982857     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650336     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162979     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718604
          Ti     6  22   2  p  3/2     -31.295614     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393293     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707571
          Ti     6  22   3  p  3/2      -1.659289     6    18    core     -

          V      7  23   1  s  1/2    -392.058097     2     2    core     -
          V      7  23   2  s  1/2     -43.013722     2     4    core     -
          V      7  23   2  p  1/2     -36.138037
          V      7  23   2  p  3/2     -35.617744     6    10    core     -
          V      7  23   3  s  1/2      -3.955794     2    12    core     -
          V      7  23   3  p  1/2      -2.098382
          V      7  23   3  p  3/2      -2.036806     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222239     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065690     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754097
          Cr     8  24   2  p  3/2     -40.120489     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503313     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472369
          Cr     8  24   3  p  3/2      -2.395578     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38644352      -345271.466    -0.997
   1   1s1/2  1/2  -1   2    -109.38641235       345271.522     0.997
                                                      0.056    -0.000

   1   2s1/2 -1/2  -1  12      -6.75050916       -23336.085    -1.000
   1   2s1/2  1/2  -1   3      -6.75047293        23336.079     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96124554        -3543.641    -1.000
   1   2p3/2 -1/2  -2   4      -3.96123072        -1182.574    -0.332
   1   2p1/2 -1/2   1   5      -3.99353596        -6003.439     0.332
   1   2p3/2  1/2  -2   3      -3.96121593         1179.860     0.334
   1   2p1/2  1/2   1   3      -3.99355075         6006.149    -0.334
   1   2p3/2  3/2  -2   3      -3.96120114         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000002

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61702740     -1761356.314    -0.992
   2   1s1/2  1/2  -1   2    -355.61700931      1761356.408     0.992
                                                      0.094    -0.000

   2   2s1/2 -1/2  -1   8     -38.12716496      -154129.656    -0.999
   2   2s1/2  1/2  -1   3     -38.12669244       154132.156     0.999
                                                      2.500    -0.000

   2   2p3/2 -3/2  -2  10     -31.26004252       -25846.504    -0.998
   2   2p3/2 -1/2  -2   3     -31.25991567        -8622.070    -0.332
   2   2p1/2 -1/2   1   5     -31.68279563       -45062.251     0.331
   2   2p3/2  1/2  -2   3     -31.25978889         8609.091     0.334
   2   2p1/2  1/2   1   3     -31.68292006        45074.802    -0.333
   2   2p3/2  3/2  -2   3     -31.25966219        25846.927     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36541072       -21218.265    -1.000
   2   3s1/2  1/2  -1   3      -3.36401154        21218.004     1.000
                                                     -0.260     0.000

   2   3p3/2 -3/2  -2  14      -1.63364779        -2965.631    -1.000
   2   3p3/2 -1/2  -2   4      -1.63317518        -1013.635    -0.307
   2   3p1/2 -1/2   1   5      -1.68080900        -5160.693     0.307
   2   3p3/2  1/2  -2   4      -1.63271177          965.456     0.359
   2   3p1/2  1/2   1   4      -1.68127289         5208.922    -0.358
   2   3p3/2  3/2  -2   3      -1.63225704         2965.568     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.315
                                      (S)             2.333
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001241

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02793572     -2023733.949    -0.991
   3   1s1/2  1/2  -1   2    -392.02791484      2023734.198     0.991
                                                      0.249    -0.000

   3   2s1/2 -1/2  -1   7     -42.98343840      -180155.023    -0.998
   3   2s1/2  1/2  -1   3     -42.98191739       180163.332     0.998
                                                      8.309    -0.000

   3   2p3/2 -3/2  -2   9     -35.58741402       -30275.679    -0.998
   3   2p3/2 -1/2  -2   3     -35.58701257       -10111.740    -0.331
   3   2p1/2 -1/2   1   5     -36.10691474       -52995.070     0.330
   3   2p3/2  1/2  -2   3     -35.58661173        10072.646     0.335
   3   2p1/2  1/2   1   3     -36.10730735        53032.741    -0.334
   3   2p3/2  3/2  -2   3     -35.58621150        30277.083     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93146929       -25387.078    -1.000
   3   3s1/2  1/2  -1   3      -3.92750094        25384.576     1.000
                                                     -2.502     0.000

   3   3p3/2 -3/2  -2  14      -2.01397745        -3598.942    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262464        -1269.623    -0.275
   3   3p1/2 -1/2   1   5      -2.07285468        -6250.799     0.275
   3   3p3/2  1/2  -2   4      -2.01133017         1141.290     0.388
   3   3p1/2  1/2   1   4      -2.07415281         6379.694    -0.388
   3   3p3/2  3/2  -2   3      -2.01008709         3598.366     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.024
                                      (S)             6.057
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001263

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20408293     -2312160.258    -0.990
   4   1s1/2  1/2  -1   2    -430.20405673      2312160.404     0.990
                                                      0.146    -0.000

   4   2s1/2 -1/2  -1   7     -48.04897404      -209109.490    -0.998
   4   2s1/2  1/2  -1   3     -48.04844117       209112.283     0.998
                                                      2.793    -0.000

   4   2p3/2 -3/2  -2   9     -40.10364126       -35186.667    -0.998
   4   2p3/2 -1/2  -2   3     -40.10349896       -11735.599    -0.332
   4   2p1/2 -1/2   1   5     -40.73695837       -61877.349     0.331
   4   2p3/2  1/2  -2   3     -40.10335672        11722.349     0.333
   4   2p1/2  1/2   1   3     -40.73709774        61890.120    -0.332
   4   2p3/2  3/2  -2   3     -40.10321455        35187.139     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841806       -29939.525    -1.000
   4   3s1/2  1/2  -1   3      -4.48711424        29938.845     1.000
                                                     -0.681     0.000

   4   3p3/2 -3/2  -2  14      -2.38147729        -4284.261    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104266        -1448.818    -0.318
   4   3p1/2 -1/2   1   5      -2.45732406        -7541.136     0.318
   4   3p3/2  1/2  -2   3      -2.38061293         1408.305     0.348
   4   3p1/2  1/2   1   3      -2.45775476         7581.788    -0.348
   4   3p3/2  3/2  -2   3      -2.38018795         4284.117     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      2.248
                                      (S)             2.258
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000231

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41546956      -345275.956    -0.997
   5   1s1/2  1/2  -1   2    -109.41545967       345276.001     0.997
                                                      0.045    -0.000

   5   2s1/2 -1/2  -1  12      -6.77191603       -23352.163    -1.000
   5   2s1/2  1/2  -1   3      -6.77189936        23352.192     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98286774        -3547.490    -1.000
   5   2p3/2 -1/2  -2   3      -3.98286058        -1183.155    -0.333
   5   2p1/2 -1/2   1   5      -4.01521122        -6010.603     0.332
   5   2p3/2  1/2  -2   3      -3.98285342         1181.843     0.334
   5   2p1/2  1/2   1   3      -4.01521835         6011.906    -0.334
   5   2p3/2  3/2  -2   3      -3.98284626         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.074
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65034266     -1761354.030    -0.992
   6   1s1/2  1/2  -1   2    -355.65033014      1761354.105     0.992
                                                      0.075    -0.000

   6   2s1/2 -1/2  -1   8     -38.16310902      -154128.462    -0.999
   6   2s1/2  1/2  -1   3     -38.16284929       154129.833     0.999
                                                      1.371    -0.000

   6   2p3/2 -3/2  -2  10     -31.29571881       -25845.834    -0.998
   6   2p3/2 -1/2  -2   3     -31.29564866        -8618.909    -0.332
   6   2p1/2 -1/2   1   5     -31.71856949       -45063.695     0.331
   6   2p3/2  1/2  -2   3     -31.29557853         8611.729     0.333
   6   2p1/2  1/2   1   3     -31.71863834        45070.642    -0.332
   6   2p3/2  3/2  -2   3     -31.29550842        25846.065     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39368233       -21260.817    -1.000
   6   3s1/2  1/2  -1   3      -3.39290305        21260.729     1.000
                                                     -0.088     0.000

   6   3p3/2 -3/2  -2  15      -1.65967946        -2975.509    -1.000
   6   3p3/2 -1/2  -2   4      -1.65941646        -1005.655    -0.319
   6   3p1/2 -1/2   1   5      -1.70744394        -5188.874     0.319
   6   3p3/2  1/2  -2   3      -1.65915630          978.649     0.347
   6   3p1/2  1/2   1   3      -1.70770421         5215.881    -0.347
   6   3p3/2  3/2  -2   3      -1.65889891         2975.500     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.348
                                      (S)             1.357
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000682

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05810217     -2023734.206    -0.991
   7   1s1/2  1/2  -1   2    -392.05809256      2023734.356     0.991
                                                      0.149    -0.000

   7   2s1/2 -1/2  -1   7     -43.01415163      -180156.509    -0.998
   7   2s1/2  1/2  -1   3     -43.01329192       180161.236     0.998
                                                      4.728    -0.000

   7   2p3/2 -3/2  -2   9     -35.61808356       -30275.736    -0.998
   7   2p3/2 -1/2  -2   3     -35.61785702       -10103.104    -0.332
   7   2p1/2 -1/2   1   5     -36.13792586       -53002.871     0.331
   7   2p3/2  1/2  -2   3     -35.61763066        10081.028     0.334
   7   2p1/2  1/2   1   3     -36.13814754        53024.138    -0.333
   7   2p3/2  3/2  -2   3     -35.61740450        30276.534     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95691292       -25418.125    -1.000
   7   3s1/2  1/2  -1   3      -3.95467435        25416.629     1.000
                                                     -1.497     0.000

   7   3p3/2 -3/2  -2  14      -2.03790389        -3606.555    -1.000
   7   3p3/2 -1/2  -2   4      -2.03715460        -1240.151    -0.301
   7   3p1/2 -1/2   1   5      -2.09803326        -6296.111     0.301
   7   3p3/2  1/2  -2   4      -2.03642335         1167.862     0.364
   7   3p1/2  1/2   1   4      -2.09876660         6368.728    -0.364
   7   3p3/2  3/2  -2   3      -2.03570891         3606.222     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.364
                                      (S)             3.380
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000607

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22222035     -2312164.592    -0.990
   8   1s1/2  1/2  -1   2    -430.22225773      2312163.164     0.990
                                                     -1.428     0.000

   8   2s1/2 -1/2  -1   7     -48.06129113      -209136.739    -0.998
   8   2s1/2  1/2  -1   3     -48.07008930       209087.701     0.998
                                                    -49.038     0.000

   8   2p3/2 -3/2  -2   9     -40.11704456       -35191.415    -0.998
   8   2p3/2 -1/2  -2   4     -40.11932492       -11623.870    -0.342
   8   2p1/2 -1/2   1   5     -40.75523642       -61985.417     0.341
   8   2p3/2  1/2  -2   3     -40.12162136        11837.731     0.323
   8   2p1/2  1/2   1   3     -40.75299088        61779.963    -0.322
   8   2p3/2  3/2  -2   3     -40.12393423        35183.134     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49301028       -29942.900    -1.000
   8   3s1/2  1/2  -1   3      -4.51361620        29964.500     1.000
                                                     21.600    -0.000

   8   3p3/2 -3/2  -2  14      -2.38557070        -4285.739    -1.000
   8   3p3/2 -1/2  -2   4      -2.39118504        -1222.666    -0.533
   8   3p1/2 -1/2   1   5      -2.47677868        -7777.866     0.533
   8   3p3/2  1/2  -2   4      -2.39766155         1867.327     0.076
   8   3p1/2  1/2   1   4      -2.47027109         7128.320    -0.076
   8   3p3/2  3/2  -2   3      -2.40558618         4290.624     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -28.740
                                      (S)           -28.866
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001814


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340571757
                  INT       -0.0340571757     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002565655
                  INT       -0.0002565655     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077169
                  INT        0.0000077169     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123173849
                  INT       -0.0123173849     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023512625
                  INT       -0.0023512625     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001095361
                  INT       -0.0001095361     RAT   1.0000000000
 IT   3  charge   DNS        0.0099624898
                  INT        0.0099624898     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048711011
                  INT       -0.0048711011     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000721071
                  INT        0.0000721071     RAT   1.0000000000
 IT   4  charge   DNS        0.0165033930
                  INT        0.0165033930     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043387001
                  INT       -0.0043387001     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000242893
                  INT        0.0000242893     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338680823
                  INT       -0.0338680823     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004040754
                  INT       -0.0004040754     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000028807
                  INT       -0.0000028807     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560476822
                  INT       -0.0560476822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014848437
                  INT       -0.0014848437     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000074218
                  INT       -0.0000074218     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556888592
                  INT       -0.0556888592     RAT   1.0000000000
 IT   7  spin     DNS       -0.0012631474
                  INT       -0.0012631474     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000768379
                  INT       -0.0000768379     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441072806
                  INT       -0.0441072806     RAT   1.0000000000
 IT   8  spin     DNS        0.0064930923
                  INT        0.0064930923     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007149551
                  INT       -0.0007149551     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998294480
 <SCF>:     TOTDOSEF    27.3381297139  TOTDOSEFX   27.3381297139

 <CHRDNS>:  TOTNOS       8.9998294480  DQ          -0.0001705520
 <CHRDNS>:  TOTDOS      27.3381297139  TOTDOSX     27.3381297139


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00017055 els.
 E_F CORRECTION      0.00000624
 NEW FERMI ENERGY    0.70087464


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.62 s      0.05
  p    1.3756   1.5323    0.0329  -0.0019   0.00065 -0.00001     0.00 ns     0.00
  d    1.3445   0.3159    0.0502   0.0008  -0.00168 -0.00002    -0.01 cor    0.05
  f    0.3600   0.0596    0.0103   0.0006  -0.00036  0.00001   -0.01
 sum   3.1796   2.9604    0.0964  -0.0011  -0.00139 -0.00003    -1.64 v+c   -1.59
 E_band         1.28621438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5634    0.0026  -0.0008  -0.00000  0.00000    -4.41 s      2.33
  p    2.3265   0.6544   -0.0173  -0.0019   0.00020 -0.00005    -0.05 ns    -0.02
  d   17.5162   2.6100   -0.8912  -0.0225   0.05498 -0.00030     0.00 cor    2.32
  f    0.3588   0.0666    0.0099   0.0005  -0.00024  0.00002   -0.01
 sum  20.3309   3.8943   -0.8960  -0.0248   0.05495 -0.00033    -4.46 v+c   -2.14
 E_band         2.23375687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0013  -0.00000  0.00000    -6.82 s      6.06
  p    2.1429   0.7211   -0.0028  -0.0027   0.00032 -0.00004    -0.02 ns    -0.03
  d   16.0035   3.5946   -0.2249  -0.0606   0.01911  0.00083     0.44 cor    6.02
  f    0.3473   0.0633    0.0096   0.0005  -0.00025  0.00002   -0.01
 sum  18.6187   4.9860   -0.2153  -0.0641   0.01918  0.00081    -6.40 v+c   -0.38
 E_band         2.88149663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6413    0.0027  -0.0008  -0.00000  0.00000    -4.42 s      2.26
  p    2.0738   0.7643    0.0012  -0.0020   0.00039 -0.00004    -0.02 ns    -0.01
  d   13.6636   4.5968    0.1070  -0.0407   0.00923  0.00034     0.30 cor    2.25
  f    0.3356   0.0605    0.0095   0.0005  -0.00023  0.00002   -0.01
 sum  16.1972   6.0629    0.1205  -0.0431   0.00939  0.00031    -4.15 v+c   -1.90
 E_band         3.50857807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0377    0.0118   0.0002  -0.00000 -0.00000     0.70 s      0.07
  p    1.3076   1.5379    0.0314  -0.0012  -0.00033  0.00001     0.01 ns     0.00
  d    1.7670   0.3787   -0.0185  -0.0017   0.00042 -0.00003     0.01 cor    0.07
  f    0.2966   0.0634   -0.0006  -0.0004  -0.00014 -0.00001    0.01
 sum   3.6146   3.0176    0.0240  -0.0031  -0.00005 -0.00003     0.73 v+c    0.80
 E_band         1.25943980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0086  -0.0004  -0.00000  0.00000    -1.96 s      1.36
  p    1.6886   0.7343    0.0121  -0.0020  -0.00050  0.00001     0.02 ns    -0.01
  d   10.6917   2.5892    0.2726  -0.0092  -0.01165  0.00001     0.03 cor    1.35
  f    0.3243   0.0693   -0.0001  -0.0004  -0.00015 -0.00001    0.01
 sum  12.9009   3.9425    0.2933  -0.0120  -0.01231  0.00001    -1.90 v+c   -0.55
 E_band         2.15493875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0089  -0.0006  -0.00000  0.00000    -2.94 s      3.38
  p    1.6165   0.7912    0.0164  -0.0023  -0.00051  0.00001     0.03 ns    -0.02
  d   15.8991   3.5849    0.4898  -0.0209  -0.01875  0.00007     0.09 cor    3.36
  f    0.3113   0.0663   -0.0003  -0.0004  -0.00015 -0.00001    0.00
 sum  18.0275   5.0325    0.5149  -0.0242  -0.01941  0.00007    -2.82 v+c    0.54
 E_band         2.79606226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0091   0.0027  -0.00000 -0.00000    15.62 s    -28.87
  p    1.6090   0.8219    0.0132   0.0026  -0.00044 -0.00003    -0.07 ns     0.13
  d   21.5573   4.6089    1.3034   0.2853   0.08762 -0.00452    -2.95 cor  -28.74
  f    0.2988   0.0633    0.0001  -0.0003  -0.00014 -0.00001   -0.00
 sum  23.6723   6.1124    1.3258   0.2902   0.08704 -0.00455    12.60 v+c  -16.14
 E_band         3.44790171 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3381   9.0000             0.0264           -0.00079
 E_band         4.87964041 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960387051797227     
 <SCF>:   QEL    21.894348437077422     
 <SCF>:   QEL    22.985962465292708     
 <SCF>:   QEL    24.062874397919551     
 <SCF>:   QEL    13.017623183029018     
 <SCF>:   QEL    21.942512615592246     
 <SCF>:   QEL    23.032504895294146     
 <SCF>:   QEL    24.112389823013991     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961   0.00000    1  -0.00962   0.00674
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00962   0.00674
       3   721  23  22.98596  -0.01404   0.00000    1  -0.00962   0.00674
       4   721  24  24.06287   0.06287   0.00000    1  -0.00962   0.00674
       5   721  13  13.01762   0.01762  -0.00000    2   0.00962  -0.00674
       6   721  22  21.94251  -0.05749   0.00000    2   0.00962  -0.00674
       7   721  23  23.03250   0.03250  -0.00000    2   0.00962  -0.00674
       8   721  24  24.11239   0.11239   0.00000    2   0.00962  -0.00674

     total energy       -3090.30455415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  6.0957D-04     B =  6.0759D-04
     rms-error for type  2:  V =  2.2093D-03     B =  8.9871D-04
     rms-error for type  3:  V =  7.6549D-04     B =  7.6716D-04
     rms-error for type  4:  V =  9.0714D-04     B =  2.2183D-03
     rms-error for type  5:  V =  1.0660D-03     B =  2.2772D-04
     rms-error for type  6:  V =  2.3862D-04     B =  1.3190D-03
     rms-error for type  7:  V =  4.6342D-04     B =  2.7896D-03
     rms-error for type  8:  V =  7.3157D-04     B =  4.4110D-04
     iter.  30     average:  V =  2.2093D-03     B =  2.7896D-03

     execution time for last iteration        14.180 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  30 ERR 0.221E-02 0.279E-02 EF  0.70087  0.00001 D  27.338 M   0.0264  -0.0008
     ETOT      -3090.30455415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386497     2     2    core     -
          Al     1  13   2  s  1/2      -6.750456     2     4    core     -
          Al     1  13   2  p  1/2      -3.993515
          Al     1  13   2  p  3/2      -3.961195     6    10    core     -

          Ti     2  22   1  s  1/2    -355.617396     2     2    core     -
          Ti     2  22   2  s  1/2     -38.127159     2     4    core     -
          Ti     2  22   2  p  1/2     -31.683108
          Ti     2  22   2  p  3/2     -31.260101     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364742     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681055
          Ti     2  22   3  p  3/2      -1.632974     6    18    core     -

          V      3  23   1  s  1/2    -392.028238     2     2    core     -
          V      3  23   2  s  1/2     -42.982880     2     4    core     -
          V      3  23   2  p  1/2     -36.107329
          V      3  23   2  p  3/2     -35.587030     6    10    core     -
          V      3  23   3  s  1/2      -3.929510     2    12    core     -
          V      3  23   3  p  1/2      -2.073468
          V      3  23   3  p  3/2      -2.012050     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204291     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048837     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737171
          Cr     4  24   2  p  3/2     -40.103570     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457540
          Cr     4  24   3  p  3/2      -2.380838     6    18    core     -

          Al     5  13   1  s  1/2    -109.415497     2     2    core     -
          Al     5  13   2  s  1/2      -6.771875     2     4    core     -
          Al     5  13   2  p  1/2      -4.015186
          Al     5  13   2  p  3/2      -3.982829     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650581     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163115     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718754
          Ti     6  22   2  p  3/2     -31.295762     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393319     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707595
          Ti     6  22   3  p  3/2      -1.659313     6    18    core     -

          V      7  23   1  s  1/2    -392.058304     2     2    core     -
          V      7  23   2  s  1/2     -43.013841     2     4    core     -
          V      7  23   2  p  1/2     -36.138167
          V      7  23   2  p  3/2     -35.617874     6    10    core     -
          V      7  23   3  s  1/2      -3.955813     2    12    core     -
          V      7  23   3  p  1/2      -2.098400
          V      7  23   3  p  3/2      -2.036824     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222486     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065834     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754256
          Cr     8  24   2  p  3/2     -40.120647     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503331     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472387
          Cr     8  24   3  p  3/2      -2.395595     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38650876      -345271.557    -0.997
   1   1s1/2  1/2  -1   2    -109.38648602       345271.595     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75046863       -23336.144    -1.000
   1   2s1/2  1/2  -1   3      -6.75044286        23336.138     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96121047        -3543.659    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119995        -1182.186    -0.332
   1   2p1/2 -1/2   1   5      -3.99350964        -6003.862     0.332
   1   2p3/2  1/2  -2   3      -3.96118944         1180.257     0.334
   1   2p1/2  1/2   1   3      -3.99352015         6005.787    -0.334
   1   2p3/2  3/2  -2   3      -3.96117893         3543.662     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61740379     -1761356.478    -0.992
   2   1s1/2  1/2  -1   2    -355.61738772      1761356.575     0.992
                                                      0.097    -0.000

   2   2s1/2 -1/2  -1   8     -38.12739706      -154129.994    -0.999
   2   2s1/2  1/2  -1   3     -38.12692176       154132.520     0.999
                                                      2.527    -0.000

   2   2p3/2 -3/2  -2  10     -31.26029209       -25846.577    -0.998
   2   2p3/2 -1/2  -2   3     -31.26016470        -8622.123    -0.332
   2   2p1/2 -1/2   1   5     -31.68304547       -45062.354     0.331
   2   2p3/2  1/2  -2   3     -31.26003737         8609.088     0.334
   2   2p1/2  1/2   1   3     -31.68317042        45074.957    -0.333
   2   2p3/2  3/2  -2   3     -31.25991012        25847.004     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36544701       -21218.632    -1.000
   2   3s1/2  1/2  -1   3      -3.36403788        21218.365     1.000
                                                     -0.267     0.000

   2   3p3/2 -3/2  -2  14      -1.63367445        -2965.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63319861        -1013.835    -0.307
   2   3p1/2 -1/2   1   5      -1.68083081        -5160.644     0.307
   2   3p3/2  1/2  -2   4      -1.63273210          965.332     0.359
   2   3p1/2  1/2   1   4      -1.68129781         5209.199    -0.359
   2   3p3/2  3/2  -2   3      -1.63227440         2965.640     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.338
                                      (S)             2.357
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001239

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02824709     -2023734.071    -0.991
   3   1s1/2  1/2  -1   2    -392.02822903      2023734.322     0.991
                                                      0.251    -0.000

   3   2s1/2 -1/2  -1   7     -42.98365630      -180155.228    -0.998
   3   2s1/2  1/2  -1   3     -42.98210466       180163.724     0.998
                                                      8.496    -0.000

   3   2p3/2 -3/2  -2   9     -35.58764261       -30275.725    -0.998
   3   2p3/2 -1/2  -2   3     -35.58723343       -10112.139    -0.331
   3   2p1/2 -1/2   1   5     -36.10712918       -52994.814     0.330
   3   2p3/2  1/2  -2   3     -35.58682488        10072.294     0.335
   3   2p1/2  1/2   1   3     -36.10752932        53033.204    -0.334
   3   2p3/2  3/2  -2   3     -35.58641695        30277.161     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93153435       -25387.470    -1.000
   3   3s1/2  1/2  -1   3      -3.92748653        25384.892     1.000
                                                     -2.578     0.000

   3   3p3/2 -3/2  -2  14      -2.01403343        -3599.023    -1.000
   3   3p3/2 -1/2  -2   4      -2.01265288        -1271.147    -0.274
   3   3p1/2 -1/2   1   5      -2.07286313        -6249.414     0.274
   3   3p3/2  1/2  -2   4      -2.01133306         1140.282     0.389
   3   3p1/2  1/2   1   4      -2.07418672         6380.860    -0.389
   3   3p3/2  3/2  -2   3      -2.01006660         3598.427     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.136
                                      (S)             6.170
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001276

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20430355     -2312160.284    -0.990
   4   1s1/2  1/2  -1   2    -430.20427756      2312160.586     0.990
                                                      0.303    -0.000

   4   2s1/2 -1/2  -1   7     -48.04961542      -209106.878    -0.998
   4   2s1/2  1/2  -1   3     -48.04805877       209115.421     0.998
                                                      8.543    -0.000

   4   2p3/2 -3/2  -2   9     -40.10418312       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10377374       -11748.078    -0.331
   4   2p1/2 -1/2   1   5     -40.73697147       -61865.473     0.330
   4   2p3/2  1/2  -2   3     -40.10336488        11710.001     0.334
   4   2p1/2  1/2   1   3     -40.73737150        61902.086    -0.333
   4   2p3/2  3/2  -2   3     -40.10295653        35187.677     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962238       -29940.965    -1.000
   4   3s1/2  1/2  -1   3      -4.48592066        29937.684     1.000
                                                     -3.281     0.000

   4   3p3/2 -3/2  -2  14      -2.38264546        -4284.578    -1.000
   4   3p3/2 -1/2  -2   4      -2.38140164        -1488.856    -0.290
   4   3p1/2 -1/2   1   5      -2.45697365        -7500.855     0.290
   4   3p3/2  1/2  -2   4      -2.38019760         1375.117     0.374
   4   3p1/2  1/2   1   4      -2.45818240         7615.322    -0.374
   4   3p3/2  3/2  -2   3      -2.37902976         4283.847     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      5.539
                                      (S)             5.564
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000501

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41549665      -345276.020    -0.997
   5   1s1/2  1/2  -1   2    -109.41549765       345276.051     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.77187718       -23352.172    -1.000
   5   2s1/2  1/2  -1   2      -6.77187308        23352.203     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98283168        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98282956        -1182.694    -0.333
   5   2p1/2 -1/2   1   5      -4.01518530        -6011.074     0.333
   5   2p3/2  1/2  -2   3      -3.98282744         1182.306     0.333
   5   2p1/2  1/2   1   3      -4.01518740         6011.455    -0.333
   5   2p3/2  3/2  -2   2      -3.98282532         3547.504     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65058641     -1761354.161    -0.992
   6   1s1/2  1/2  -1   2    -355.65057530      1761354.232     0.992
                                                      0.071    -0.000

   6   2s1/2 -1/2  -1   8     -38.16321105      -154128.881    -0.999
   6   2s1/2  1/2  -1   3     -38.16301911       154129.889     0.999
                                                      1.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29584062       -25845.917    -0.998
   6   2p3/2 -1/2  -2   3     -31.29578846        -8618.005    -0.332
   6   2p1/2 -1/2   1   5     -31.71872802       -45064.675     0.332
   6   2p3/2  1/2  -2   3     -31.29573631         8612.666     0.333
   6   2p1/2  1/2   1   3     -31.71877924        45069.844    -0.332
   6   2p3/2  3/2  -2   3     -31.29568417        25846.086     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39361018       -21260.943    -1.000
   6   3s1/2  1/2  -1   3      -3.39302847        21260.903     1.000
                                                     -0.040     0.000

   6   3p3/2 -3/2  -2  15      -1.65960511        -2975.532    -1.000
   6   3p3/2 -1/2  -2   4      -1.65940847        -1002.145    -0.322
   6   3p1/2 -1/2   1   5      -1.70749917        -5192.452     0.322
   6   3p3/2  1/2  -2   3      -1.65921343          981.901     0.344
   6   3p1/2  1/2   1   3      -1.70769423         5212.685    -0.344
   6   3p3/2  3/2  -2   3      -1.65901994         2975.537     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.032
                                      (S)             1.040
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000558

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05830731     -2023734.324    -0.991
   7   1s1/2  1/2  -1   2    -392.05830101      2023734.450     0.991
                                                      0.126    -0.000

   7   2s1/2 -1/2  -1   7     -43.01419333      -180157.136    -0.998
   7   2s1/2  1/2  -1   3     -43.01348802       180161.033     0.998
                                                      3.897    -0.000

   7   2p3/2 -3/2  -2   9     -35.61815216       -30275.852    -0.998
   7   2p3/2 -1/2  -2   3     -35.61796649       -10101.122    -0.332
   7   2p1/2 -1/2   1   5     -36.13807647       -53004.875     0.331
   7   2p3/2  1/2  -2   3     -35.61778094        10083.027     0.334
   7   2p1/2  1/2   1   3     -36.13825816        53022.305    -0.333
   7   2p3/2  3/2  -2   3     -35.61759553        30276.509     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95673265       -25418.146    -1.000
   7   3s1/2  1/2  -1   3      -3.95489355        25416.895     1.000
                                                     -1.250     0.000

   7   3p3/2 -3/2  -2  14      -2.03772523        -3606.555    -1.000
   7   3p3/2 -1/2  -2   4      -2.03711223        -1233.097    -0.307
   7   3p1/2 -1/2   1   5      -2.09811060        -6303.252     0.307
   7   3p3/2  1/2  -2   4      -2.03651134         1173.715     0.359
   7   3p1/2  1/2   1   4      -2.09871323         6362.904    -0.359
   7   3p3/2  3/2  -2   3      -2.03592187         3606.279     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.759
                                      (S)             2.773
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000508

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22246607     -2312164.686    -0.990
   8   1s1/2  1/2  -1   2    -430.22250547      2312163.315     0.990
                                                     -1.371     0.000

   8   2s1/2 -1/2  -1   7     -48.06162427      -209135.953    -0.998
   8   2s1/2  1/2  -1   3     -48.07004476       209089.046     0.998
                                                    -46.906     0.000

   8   2p3/2 -3/2  -2   9     -40.11734967       -35191.293    -0.998
   8   2p3/2 -1/2  -2   4     -40.11953323       -11628.317    -0.342
   8   2p1/2 -1/2   1   5     -40.75534613       -61981.273     0.341
   8   2p3/2  1/2  -2   3     -40.12173153        11833.037     0.323
   8   2p1/2  1/2   1   3     -40.75319651        61784.594    -0.322
   8   2p3/2  3/2  -2   3     -40.12394487        35183.372     0.998
                                                      0.120     0.000

   8   3s1/2 -1/2  -1  11      -4.49346968       -29943.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51319232        29964.157     1.000
                                                     20.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38601653        -4285.872    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142959        -1227.667    -0.526
   8   3p1/2 -1/2   1   5      -2.47656865        -7772.807     0.526
   8   3p3/2  1/2  -2   4      -2.39764396         1843.625     0.088
   8   3p1/2  1/2   1   4      -2.47032458         7152.183    -0.088
   8   3p3/2  3/2  -2   3      -2.40517509         4290.540     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -27.522
                                      (S)           -27.642
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001743


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340641974
                  INT       -0.0340641974     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002078041
                  INT       -0.0002078041     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074172
                  INT        0.0000074172     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122505699
                  INT       -0.0122505699     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024472688
                  INT       -0.0024472688     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000886683
                  INT       -0.0000886683     RAT   1.0000000000
 IT   3  charge   DNS        0.0099989965
                  INT        0.0099989965     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049164681
                  INT       -0.0049164681     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000816603
                  INT        0.0000816603     RAT   1.0000000000
 IT   4  charge   DNS        0.0164607227
                  INT        0.0164607227     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041758700
                  INT       -0.0041758700     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000058464
                  INT        0.0000058464     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338687169
                  INT       -0.0338687169     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003768910
                  INT       -0.0003768910     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000007429
                  INT       -0.0000007429     RAT   1.0000000001
 IT   6  charge   DNS       -0.0560714760
                  INT       -0.0560714760     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012831062
                  INT       -0.0012831062     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000023479
                  INT       -0.0000023479     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557230408
                  INT       -0.0557230408     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008179168
                  INT       -0.0008179168     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000830437
                  INT       -0.0000830437     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441682544
                  INT       -0.0441682544     RAT   1.0000000000
 IT   8  spin     DNS        0.0068395477
                  INT        0.0068395477     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006973828
                  INT       -0.0006973828     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000090792
 <SCF>:     TOTDOSEF    27.3250218731  TOTDOSEFX   27.3250218731

 <CHRDNS>:  TOTNOS       9.0000090792  DQ           0.0000090792
 <CHRDNS>:  TOTDOS      27.3250218731  TOTDOSX     27.3250218731


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000908 els.
 E_F CORRECTION     -0.00000033
 NEW FERMI ENERGY    0.70087431


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0030  -0.0005  -0.00000  0.00000    -1.47 s      0.03
  p    1.3748   1.5322    0.0368  -0.0015   0.00062 -0.00002     0.00 ns     0.00
  d    1.3442   0.3159    0.0517   0.0008  -0.00151 -0.00002    -0.01 cor    0.03
  f    0.3600   0.0596    0.0110   0.0006  -0.00033  0.00001   -0.01
 sum   3.1783   2.9604    0.1025  -0.0005  -0.00122 -0.00002    -1.49 v+c   -1.46
 E_band         1.28619435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0028  -0.0008  -0.00000  0.00000    -4.00 s      2.36
  p    2.3248   0.6544   -0.0043  -0.0018   0.00012 -0.00005    -0.05 ns    -0.02
  d   17.5170   2.6100   -0.8904  -0.0222   0.05376 -0.00024     0.02 cor    2.34
  f    0.3587   0.0666    0.0105   0.0005  -0.00021  0.00002   -0.01
 sum  20.3297   3.8943   -0.8814  -0.0242   0.05367 -0.00027    -4.04 v+c   -1.70
 E_band         2.23378299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6069    0.0030  -0.0012  -0.00000  0.00000    -6.49 s      6.17
  p    2.1413   0.7211    0.0089  -0.0025   0.00023 -0.00004    -0.02 ns    -0.03
  d   15.9944   3.5946   -0.2042  -0.0610   0.01520  0.00088     0.46 cor    6.14
  f    0.3473   0.0633    0.0102   0.0005  -0.00022  0.00002   -0.01
 sum  18.6078   4.9859   -0.1821  -0.0642   0.01521  0.00086    -6.06 v+c    0.08
 E_band         2.88149132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0030  -0.0011  -0.00000  0.00000    -5.98 s      5.56
  p    2.0721   0.7644    0.0131  -0.0023   0.00028 -0.00004    -0.01 ns    -0.03
  d   13.6441   4.5967    0.2363  -0.0639  -0.00060  0.00055     0.48 cor    5.54
  f    0.3356   0.0605    0.0101   0.0005  -0.00020  0.00002   -0.01
 sum  16.1759   6.0629    0.2624  -0.0668  -0.00052  0.00053    -5.53 v+c    0.01
 E_band         3.50848916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0377    0.0117   0.0003  -0.00000 -0.00000     1.17 s      0.06
  p    1.3070   1.5379    0.0347  -0.0007  -0.00039  0.00001     0.01 ns     0.00
  d    1.7662   0.3787   -0.0120  -0.0019   0.00087 -0.00002     0.02 cor    0.06
  f    0.2964   0.0634    0.0004  -0.0005  -0.00003 -0.00001    0.01
 sum   3.6129   3.0176    0.0348  -0.0027   0.00046 -0.00002     1.20 v+c    1.26
 E_band         1.25943305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0003  -0.00000  0.00000    -1.36 s      1.04
  p    1.6876   0.7343    0.0212  -0.0019  -0.00059  0.00001     0.02 ns    -0.01
  d   10.6891   2.5892    0.3153  -0.0064  -0.01351  0.00004     0.03 cor    1.03
  f    0.3241   0.0693    0.0011  -0.0005  -0.00004 -0.00001    0.01
 sum  12.8971   3.9425    0.3467  -0.0091  -0.01414  0.00004    -1.30 v+c   -0.27
 E_band         2.15491827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093  -0.0005  -0.00000  0.00000    -2.13 s      2.77
  p    1.6156   0.7912    0.0246  -0.0021  -0.00059  0.00001     0.03 ns    -0.01
  d   15.8989   3.5850    0.5365  -0.0139  -0.02021 -0.00001     0.04 cor    2.76
  f    0.3111   0.0662    0.0009  -0.0005  -0.00004 -0.00001    0.01
 sum  18.0260   5.0325    0.5713  -0.0169  -0.02084 -0.00001    -2.05 v+c    0.71
 E_band         2.79605721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0026  -0.00000 -0.00000    15.41 s    -27.64
  p    1.6080   0.8219    0.0214   0.0025  -0.00053 -0.00002    -0.06 ns     0.12
  d   21.5488   4.6089    1.2816   0.2776   0.08477 -0.00435    -2.85 cor  -27.52
  f    0.2987   0.0633    0.0012  -0.0003  -0.00003 -0.00001   -0.00
 sum  23.6625   6.1125    1.3137   0.2824   0.08421 -0.00438    12.50 v+c  -15.03
 E_band         3.44800733 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3250   9.0000             0.0220           -0.00068
 E_band         4.87961975 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960356906788954     
 <SCF>:   QEL    21.894337161263323     
 <SCF>:   QEL    22.985898841713002     
 <SCF>:   QEL    24.062892568722521     
 <SCF>:   QEL    13.017631760941764     
 <SCF>:   QEL    21.942497827623800     
 <SCF>:   QEL    23.032510658712539     
 <SCF>:   QEL    24.112511395043860     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96036  -0.03964   0.00000    1  -0.00964   0.00675
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00964   0.00675
       3   721  23  22.98590  -0.01410   0.00000    1  -0.00964   0.00675
       4   721  24  24.06289   0.06289  -0.00000    1  -0.00964   0.00675
       5   721  13  13.01763   0.01763   0.00000    2   0.00964  -0.00675
       6   721  22  21.94250  -0.05750  -0.00000    2   0.00964  -0.00675
       7   721  23  23.03251   0.03251  -0.00000    2   0.00964  -0.00675
       8   721  24  24.11251   0.11251   0.00000    2   0.00964  -0.00675

     total energy       -3090.30455803

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  6.4567D-04     B =  5.1388D-04
     rms-error for type  2:  V =  1.6791D-03     B =  1.1087D-03
     rms-error for type  3:  V =  6.4812D-04     B =  9.2648D-04
     rms-error for type  4:  V =  5.7265D-04     B =  1.0051D-03
     rms-error for type  5:  V =  1.1185D-03     B =  1.6685D-04
     rms-error for type  6:  V =  3.5494D-04     B =  1.2251D-03
     rms-error for type  7:  V =  6.6449D-04     B =  2.9482D-03
     rms-error for type  8:  V =  2.1427D-03     B =  6.7180D-04
     iter.  31     average:  V =  2.1427D-03     B =  2.9482D-03

     execution time for last iteration        14.183 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  31 ERR 0.214E-02 0.295E-02 EF  0.70087 -0.00000 D  27.325 M   0.0220  -0.0007
     ETOT      -3090.30455803    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386482     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.617352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.127128     2     4    core     -
          Ti     2  22   2  p  1/2     -31.683075
          Ti     2  22   2  p  3/2     -31.260068     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.028202     2     2    core     -
          V      3  23   2  s  1/2     -42.982854     2     4    core     -
          V      3  23   2  p  1/2     -36.107300
          V      3  23   2  p  3/2     -35.587002     6    10    core     -
          V      3  23   3  s  1/2      -3.929500     2    12    core     -
          V      3  23   3  p  1/2      -2.073458
          V      3  23   3  p  3/2      -2.012041     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204293     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048841     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737175
          Cr     4  24   2  p  3/2     -40.103573     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487767     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457535
          Cr     4  24   3  p  3/2      -2.380833     6    18    core     -

          Al     5  13   1  s  1/2    -109.415487     2     2    core     -
          Al     5  13   2  s  1/2      -6.771859     2     4    core     -
          Al     5  13   2  p  1/2      -4.015171
          Al     5  13   2  p  3/2      -3.982813     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650563     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163102     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718740
          Ti     6  22   2  p  3/2     -31.295749     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393312     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.058289     2     2    core     -
          V      7  23   2  s  1/2     -43.013829     2     4    core     -
          V      7  23   2  p  1/2     -36.138155
          V      7  23   2  p  3/2     -35.617862     6    10    core     -
          V      7  23   3  s  1/2      -3.955806     2    12    core     -
          V      7  23   3  p  1/2      -2.098393
          V      7  23   3  p  3/2      -2.036817     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222493     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065844     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754265
          Cr     8  24   2  p  3/2     -40.120656     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503327     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472383
          Cr     8  24   3  p  3/2      -2.395591     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38649312      -345271.549    -0.997
   1   1s1/2  1/2  -1   2    -109.38647057       345271.587     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045144       -23336.144    -1.000
   1   2s1/2  1/2  -1   3      -6.75042593        23336.137     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96119399        -3543.659    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118357        -1182.176    -0.332
   1   2p1/2 -1/2   1   5      -3.99349337        -6003.871     0.332
   1   2p3/2  1/2  -2   3      -3.96117317         1180.267     0.334
   1   2p1/2  1/2   1   3      -3.99350377         6005.777    -0.334
   1   2p3/2  3/2  -2   3      -3.96116277         3543.662     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61736026     -1761356.461    -0.992
   2   1s1/2  1/2  -1   2    -355.61734431      1761356.557     0.992
                                                      0.096    -0.000

   2   2s1/2 -1/2  -1   8     -38.12736520      -154129.966    -0.999
   2   2s1/2  1/2  -1   3     -38.12689103       154132.487     0.999
                                                      2.521    -0.000

   2   2p3/2 -3/2  -2  10     -31.26025892       -25846.571    -0.998
   2   2p3/2 -1/2  -2   3     -31.26013183        -8622.105    -0.332
   2   2p1/2 -1/2   1   5     -31.68301280       -45062.359     0.331
   2   2p3/2  1/2  -2   3     -31.26000482         8609.102     0.334
   2   2p1/2  1/2   1   3     -31.68313745        45074.931    -0.333
   2   2p3/2  3/2  -2   3     -31.25987788        25846.998     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36543213       -21218.592    -1.000
   2   3s1/2  1/2  -1   3      -3.36402644        21218.324     1.000
                                                     -0.267     0.000

   2   3p3/2 -3/2  -2  14      -1.63366090        -2965.697    -1.000
   2   3p3/2 -1/2  -2   4      -1.63318627        -1013.766    -0.307
   2   3p1/2 -1/2   1   5      -1.68081939        -5160.695     0.307
   2   3p3/2  1/2  -2   4      -1.63272093          965.385     0.359
   2   3p1/2  1/2   1   4      -1.68128523         5209.128    -0.359
   2   3p3/2  3/2  -2   3      -1.63226434         2965.631     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.332
                                      (S)             2.350
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001235

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02821076     -2023734.057    -0.991
   3   1s1/2  1/2  -1   2    -392.02819280      2023734.307     0.991
                                                      0.251    -0.000

   3   2s1/2 -1/2  -1   7     -42.98362885      -180155.204    -0.998
   3   2s1/2  1/2  -1   3     -42.98207830       180163.695     0.998
                                                      8.491    -0.000

   3   2p3/2 -3/2  -2   9     -35.58761411       -30275.720    -0.998
   3   2p3/2 -1/2  -2   3     -35.58720523       -10112.122    -0.331
   3   2p1/2 -1/2   1   5     -36.10710118       -52994.819     0.330
   3   2p3/2  1/2  -2   3     -35.58679698        10072.307     0.335
   3   2p1/2  1/2   1   3     -36.10750103        53033.181    -0.334
   3   2p3/2  3/2  -2   3     -35.58638936        30277.155     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93152239       -25387.430    -1.000
   3   3s1/2  1/2  -1   3      -3.92747758        25384.853     1.000
                                                     -2.577     0.000

   3   3p3/2 -3/2  -2  14      -2.01402260        -3599.015    -1.000
   3   3p3/2 -1/2  -2   4      -2.01264315        -1271.085    -0.274
   3   3p1/2 -1/2   1   5      -2.07285407        -6249.459     0.274
   3   3p3/2  1/2  -2   4      -2.01132433         1140.319     0.389
   3   3p1/2  1/2   1   4      -2.07417667         6380.805    -0.389
   3   3p3/2  3/2  -2   3      -2.01005880         3598.419     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.131
                                      (S)             6.165
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001274

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20430569     -2312160.278    -0.990
   4   1s1/2  1/2  -1   2    -430.20427975      2312160.585     0.990
                                                      0.307    -0.000

   4   2s1/2 -1/2  -1   7     -48.04963421      -209106.793    -0.998
   4   2s1/2  1/2  -1   3     -48.04804732       209115.507     0.998
                                                      8.713    -0.000

   4   2p3/2 -3/2  -2   9     -40.10419853       -35186.221    -0.998
   4   2p3/2 -1/2  -2   3     -40.10378126       -11748.446    -0.331
   4   2p1/2 -1/2   1   5     -40.73697125       -61865.119     0.330
   4   2p3/2  1/2  -2   3     -40.10336453        11709.637     0.334
   4   2p1/2  1/2   1   3     -40.73737897        61902.436    -0.333
   4   2p3/2  3/2  -2   3     -40.10294833        35187.692     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.48965261       -29941.031    -1.000
   4   3s1/2  1/2  -1   3      -4.48588081        29937.666     1.000
                                                     -3.365     0.000

   4   3p3/2 -3/2  -2  14      -2.38267433        -4284.592    -1.000
   4   3p3/2 -1/2  -2   4      -2.38140645        -1490.073    -0.289
   4   3p1/2 -1/2   1   5      -2.45695883        -7499.637     0.289
   4   3p3/2  1/2  -2   4      -2.38017989         1374.198     0.375
   4   3p1/2  1/2   1   4      -2.45819022         7616.259    -0.375
   4   3p3/2  3/2  -2   3      -2.37899088         4283.842     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      5.630
                                      (S)             5.655
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000508

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41548641      -345276.015    -0.997
   5   1s1/2  1/2  -1   2    -109.41548772       345276.045     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.77186093       -23352.177    -1.000
   5   2s1/2  1/2  -1   2      -6.77185718        23352.207     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98281644        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98281447        -1182.682    -0.333
   5   2p1/2 -1/2   1   5      -4.01517036        -6011.090     0.333
   5   2p3/2  1/2  -2   3      -3.98281249         1182.319     0.333
   5   2p1/2  1/2   1   3      -4.01517231         6011.444    -0.333
   5   2p3/2  3/2  -2   2      -3.98281051         3547.505     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65056844     -1761354.151    -0.992
   6   1s1/2  1/2  -1   2    -355.65055730      1761354.222     0.992
                                                      0.071    -0.000

   6   2s1/2 -1/2  -1   8     -38.16319608      -154128.880    -0.999
   6   2s1/2  1/2  -1   3     -38.16300809       154129.866     0.999
                                                      0.986    -0.000

   6   2p3/2 -3/2  -2  10     -31.29582559       -25845.917    -0.998
   6   2p3/2 -1/2  -2   3     -31.29577446        -8617.951    -0.332
   6   2p1/2 -1/2   1   5     -31.71871500       -45064.722     0.332
   6   2p3/2  1/2  -2   3     -31.29572334         8612.718     0.333
   6   2p1/2  1/2   1   3     -31.71876521        45069.789    -0.332
   6   2p3/2  3/2  -2   3     -31.29567224        25846.082     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39359746       -21260.927    -1.000
   6   3s1/2  1/2  -1   3      -3.39302742        21260.890     1.000
                                                     -0.037     0.000

   6   3p3/2 -3/2  -2  15      -1.65959309        -2975.528    -1.000
   6   3p3/2 -1/2  -2   4      -1.65940036        -1001.937    -0.323
   6   3p1/2 -1/2   1   5      -1.70749473        -5192.653     0.322
   6   3p3/2  1/2  -2   3      -1.65920917          982.093     0.344
   6   3p1/2  1/2   1   3      -1.70768594         5212.486    -0.344
   6   3p3/2  3/2  -2   3      -1.65901947         2975.533     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.013
                                      (S)             1.020
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000550

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05829181     -2023734.316    -0.991
   7   1s1/2  1/2  -1   2    -392.05828555      2023734.440     0.991
                                                      0.124    -0.000

   7   2s1/2 -1/2  -1   7     -43.01417397      -180157.168    -0.998
   7   2s1/2  1/2  -1   3     -43.01348380       180160.981     0.998
                                                      3.813    -0.000

   7   2p3/2 -3/2  -2   9     -35.61813407       -30275.857    -0.998
   7   2p3/2 -1/2  -2   3     -35.61795237       -10100.927    -0.332
   7   2p1/2 -1/2   1   5     -36.13806623       -53005.059     0.331
   7   2p3/2  1/2  -2   3     -35.61777079        10083.219     0.334
   7   2p1/2  1/2   1   3     -36.13824404        53022.116    -0.333
   7   2p3/2  3/2  -2   3     -35.61758934        30276.500     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95670579       -25418.122    -1.000
   7   3s1/2  1/2  -1   3      -3.95490590        25416.899     1.000
                                                     -1.223     0.000

   7   3p3/2 -3/2  -2  14      -2.03769923        -3606.549    -1.000
   7   3p3/2 -1/2  -2   4      -2.03709952        -1232.411    -0.307
   7   3p1/2 -1/2   1   5      -2.09810965        -6303.936     0.307
   7   3p3/2  1/2  -2   4      -2.03651140         1174.293     0.358
   7   3p1/2  1/2   1   4      -2.09869946         6362.318    -0.358
   7   3p3/2  3/2  -2   3      -2.03593423         3606.280     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.701
                                      (S)             2.714
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000499

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22247371     -2312164.680    -0.990
   8   1s1/2  1/2  -1   2    -430.22251321      2312163.310     0.990
                                                     -1.370     0.000

   8   2s1/2 -1/2  -1   7     -48.06163747      -209135.933    -0.998
   8   2s1/2  1/2  -1   3     -48.07005016       209089.072     0.998
                                                    -46.861     0.000

   8   2p3/2 -3/2  -2   9     -40.11736200       -35191.289    -0.998
   8   2p3/2 -1/2  -2   4     -40.11954357       -11628.408    -0.342
   8   2p1/2 -1/2   1   5     -40.75535442       -61981.187     0.341
   8   2p3/2  1/2  -2   3     -40.12173985        11832.941     0.323
   8   2p1/2  1/2   1   3     -40.75320678        61784.688    -0.322
   8   2p3/2  3/2  -2   3     -40.12395115        35183.376     0.998
                                                      0.120     0.000

   8   3s1/2 -1/2  -1  11      -4.49347479       -29943.576    -1.000
   8   3s1/2  1/2  -1   3      -4.51317974        29964.185     1.000
                                                     20.609    -0.000

   8   3p3/2 -3/2  -2  14      -2.38602067        -4285.883    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142971        -1227.771    -0.526
   8   3p1/2 -1/2   1   5      -2.47655996        -7772.716     0.526
   8   3p3/2  1/2  -2   4      -2.39763887         1843.162     0.088
   8   3p1/2  1/2   1   4      -2.47032113         7152.665    -0.088
   8   3p3/2  3/2  -2   3      -2.40516227         4290.544     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.502
                                      (S)           -27.623
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001742


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340628765
                  INT       -0.0340628765     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002077703
                  INT       -0.0002077703     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074238
                  INT        0.0000074238     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122565516
                  INT       -0.0122565516     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024441311
                  INT       -0.0024441311     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000887509
                  INT       -0.0000887509     RAT   1.0000000000
 IT   3  charge   DNS        0.0100013860
                  INT        0.0100013860     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049213997
                  INT       -0.0049213997     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000818557
                  INT        0.0000818557     RAT   1.0000000000
 IT   4  charge   DNS        0.0164659533
                  INT        0.0164659533     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041791149
                  INT       -0.0041791149     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000053249
                  INT        0.0000053249     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338679026
                  INT       -0.0338679026     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003768977
                  INT       -0.0003768977     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006820
                  INT       -0.0000006820     RAT   1.0000000001
 IT   6  charge   DNS       -0.0560678957
                  INT       -0.0560678957     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012813603
                  INT       -0.0012813603     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000021540
                  INT       -0.0000021540     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557175624
                  INT       -0.0557175624     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008081174
                  INT       -0.0008081174     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000835732
                  INT       -0.0000835732     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441630605
                  INT       -0.0441630605     RAT   1.0000000000
 IT   8  spin     DNS        0.0068441212
                  INT        0.0068441212     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006972355
                  INT       -0.0006972355     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998938977
 <SCF>:     TOTDOSEF    27.3260165070  TOTDOSEFX   27.3260165070

 <CHRDNS>:  TOTNOS       8.9998938977  DQ          -0.0001061023
 <CHRDNS>:  TOTDOS      27.3260165070  TOTDOSX     27.3260165070


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010610 els.
 E_F CORRECTION      0.00000388
 NEW FERMI ENERGY    0.70087819


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0030  -0.0005  -0.00000  0.00000    -1.48 s      0.03
  p    1.3749   1.5322    0.0368  -0.0015   0.00062 -0.00002     0.00 ns     0.00
  d    1.3441   0.3159    0.0518   0.0009  -0.00150 -0.00002    -0.01 cor    0.03
  f    0.3599   0.0596    0.0110   0.0006  -0.00033  0.00001   -0.01
 sum   3.1783   2.9604    0.1026  -0.0005  -0.00121 -0.00002    -1.49 v+c   -1.46
 E_band         1.28620563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0028  -0.0008  -0.00000  0.00000    -3.99 s      2.35
  p    2.3251   0.6544   -0.0042  -0.0018   0.00011 -0.00005    -0.05 ns    -0.02
  d   17.5187   2.6100   -0.8926  -0.0222   0.05377 -0.00024     0.02 cor    2.33
  f    0.3587   0.0666    0.0105   0.0005  -0.00020  0.00002   -0.01
 sum  20.3317   3.8943   -0.8834  -0.0242   0.05368 -0.00027    -4.03 v+c   -1.70
 E_band         2.23377988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0030  -0.0012  -0.00000  0.00000    -6.48 s      6.16
  p    2.1415   0.7211    0.0090  -0.0025   0.00022 -0.00004    -0.02 ns    -0.03
  d   15.9961   3.5946   -0.2059  -0.0610   0.01517  0.00089     0.46 cor    6.13
  f    0.3473   0.0633    0.0103   0.0005  -0.00021  0.00002   -0.01
 sum  18.6098   4.9859   -0.1837  -0.0642   0.01517  0.00086    -6.05 v+c    0.08
 E_band         2.88150749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0030  -0.0011  -0.00000  0.00000    -6.03 s      5.66
  p    2.0724   0.7644    0.0132  -0.0023   0.00028 -0.00004    -0.01 ns    -0.03
  d   13.6451   4.5967    0.2388  -0.0647  -0.00087  0.00056     0.48 cor    5.63
  f    0.3356   0.0605    0.0101   0.0005  -0.00020  0.00002   -0.01
 sum  16.1772   6.0629    0.2651  -0.0676  -0.00079  0.00054    -5.57 v+c    0.06
 E_band         3.50850484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0377    0.0117   0.0003  -0.00000 -0.00000     1.18 s      0.06
  p    1.3071   1.5379    0.0347  -0.0007  -0.00039  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0120  -0.0019   0.00089 -0.00002     0.02 cor    0.06
  f    0.2964   0.0634    0.0004  -0.0005  -0.00003 -0.00001    0.01
 sum   3.6131   3.0176    0.0349  -0.0027   0.00047 -0.00002     1.21 v+c    1.27
 E_band         1.25944614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0003  -0.00000  0.00000    -1.34 s      1.02
  p    1.6878   0.7343    0.0213  -0.0019  -0.00059  0.00001     0.02 ns    -0.01
  d   10.6894   2.5892    0.3165  -0.0063  -0.01359  0.00004     0.03 cor    1.01
  f    0.3241   0.0693    0.0011  -0.0005  -0.00003 -0.00001    0.01
 sum  12.8976   3.9425    0.3479  -0.0090  -0.01421  0.00004    -1.28 v+c   -0.27
 E_band         2.15494134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093  -0.0005  -0.00000  0.00000    -2.09 s      2.71
  p    1.6158   0.7912    0.0247  -0.0021  -0.00060  0.00001     0.03 ns    -0.01
  d   15.8988   3.5850    0.5388  -0.0134  -0.02030 -0.00002     0.04 cor    2.70
  f    0.3111   0.0662    0.0009  -0.0005  -0.00003 -0.00001    0.01
 sum  18.0262   5.0325    0.5737  -0.0165  -0.02093 -0.00002    -2.01 v+c    0.69
 E_band         2.79606897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0026  -0.00000 -0.00000    15.41 s    -27.62
  p    1.6082   0.8219    0.0215   0.0025  -0.00053 -0.00002    -0.06 ns     0.12
  d   21.5481   4.6089    1.2819   0.2775   0.08461 -0.00435    -2.85 cor  -27.50
  f    0.2987   0.0633    0.0012  -0.0003  -0.00003 -0.00001   -0.00
 sum  23.6620   6.1125    1.3141   0.2823   0.08405 -0.00438    12.49 v+c  -15.01
 E_band         3.44801353 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3260   9.0000             0.0219           -0.00068
 E_band         4.87964816 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960360347692127     
 <SCF>:   QEL    21.894312838353471     
 <SCF>:   QEL    22.985902814561282     
 <SCF>:   QEL    24.062886456320555     
 <SCF>:   QEL    13.017641058663505     
 <SCF>:   QEL    21.942518614099114     
 <SCF>:   QEL    23.032504546258192     
 <SCF>:   QEL    24.112478859033402     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96036  -0.03964   0.00000    1  -0.00964   0.00675
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00964   0.00675
       3   721  23  22.98590  -0.01410   0.00000    1  -0.00964   0.00675
       4   721  24  24.06289   0.06289   0.00000    1  -0.00964   0.00675
       5   721  13  13.01764   0.01764  -0.00000    2   0.00964  -0.00675
       6   721  22  21.94252  -0.05748  -0.00000    2   0.00964  -0.00675
       7   721  23  23.03250   0.03250   0.00000    2   0.00964  -0.00675
       8   721  24  24.11248   0.11248   0.00000    2   0.00964  -0.00675

     total energy       -3090.30455806

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  6.0684D-04     B =  5.0268D-04
     rms-error for type  2:  V =  1.4328D-03     B =  1.0995D-03
     rms-error for type  3:  V =  6.1124D-04     B =  9.1129D-04
     rms-error for type  4:  V =  5.9142D-04     B =  9.8284D-04
     rms-error for type  5:  V =  1.0311D-03     B =  1.6072D-04
     rms-error for type  6:  V =  1.7049D-04     B =  1.1976D-03
     rms-error for type  7:  V =  7.4095D-04     B =  2.9177D-03
     rms-error for type  8:  V =  1.6730D-03     B =  6.6344D-04
     iter.  32     average:  V =  1.6730D-03     B =  2.9177D-03

     execution time for last iteration        14.185 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  32 ERR 0.167E-02 0.292E-02 EF  0.70088  0.00000 D  27.326 M   0.0219  -0.0007
     ETOT      -3090.30455806    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386430     2     2    core     -
          Al     1  13   2  s  1/2      -6.750467     2     4    core     -
          Al     1  13   2  p  1/2      -3.993524
          Al     1  13   2  p  3/2      -3.961204     6    10    core     -

          Ti     2  22   1  s  1/2    -355.617013     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126991     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682913
          Ti     2  22   2  p  3/2     -31.259908     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681042
          Ti     2  22   3  p  3/2      -1.632962     6    18    core     -

          V      3  23   1  s  1/2    -392.027744     2     2    core     -
          V      3  23   2  s  1/2     -42.982627     2     4    core     -
          V      3  23   2  p  1/2     -36.107044
          V      3  23   2  p  3/2     -35.586748     6    10    core     -
          V      3  23   3  s  1/2      -3.929483     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203621     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048520     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736807
          Cr     4  24   2  p  3/2     -40.103210     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487752     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457522
          Cr     4  24   3  p  3/2      -2.380821     6    18    core     -

          Al     5  13   1  s  1/2    -109.415413     2     2    core     -
          Al     5  13   2  s  1/2      -6.771845     2     4    core     -
          Al     5  13   2  p  1/2      -4.015155
          Al     5  13   2  p  3/2      -3.982798     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650342     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163025     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718647
          Ti     6  22   2  p  3/2     -31.295657     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707586
          Ti     6  22   3  p  3/2      -1.659303     6    18    core     -

          V      7  23   1  s  1/2    -392.058005     2     2    core     -
          V      7  23   2  s  1/2     -43.013707     2     4    core     -
          V      7  23   2  p  1/2     -36.138013
          V      7  23   2  p  3/2     -35.617721     6    10    core     -
          V      7  23   3  s  1/2      -3.955798     2    12    core     -
          V      7  23   3  p  1/2      -2.098386
          V      7  23   3  p  3/2      -2.036809     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221967     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065618     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754001
          Cr     8  24   2  p  3/2     -40.120395     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503319     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472373
          Cr     8  24   3  p  3/2      -2.395582     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38644230      -345271.448    -0.997
   1   1s1/2  1/2  -1   2    -109.38641771       345271.488     0.997
                                                      0.041    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048149       -23336.118    -1.000
   1   2s1/2  1/2  -1   3      -6.75045350        23336.110     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122113        -3543.649    -1.000
   1   2p3/2 -1/2  -2   4      -3.96120974        -1182.263    -0.332
   1   2p1/2 -1/2   1   5      -3.99351845        -6003.765     0.332
   1   2p3/2  1/2  -2   3      -3.96119835         1180.174     0.334
   1   2p1/2  1/2   1   3      -3.99352983         6005.850    -0.334
   1   2p3/2  3/2  -2   3      -3.96118698         3543.652     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61702081     -1761356.195    -0.992
   2   1s1/2  1/2  -1   2    -355.61700475      1761356.287     0.992
                                                      0.092    -0.000

   2   2s1/2 -1/2  -1   8     -38.12722410      -154129.590    -0.999
   2   2s1/2  1/2  -1   3     -38.12675715       154132.070     0.999
                                                      2.480    -0.000

   2   2p3/2 -3/2  -2  10     -31.26009599       -25846.485    -0.998
   2   2p3/2 -1/2  -2   3     -31.25997083        -8621.976    -0.332
   2   2p1/2 -1/2   1   5     -31.68285204       -45062.298     0.331
   2   2p3/2  1/2  -2   3     -31.25984573         8609.170     0.334
   2   2p1/2  1/2   1   3     -31.68297481        45074.680    -0.333
   2   2p3/2  3/2  -2   3     -31.25972071        25846.904     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36541949       -21218.491    -1.000
   2   3s1/2  1/2  -1   3      -3.36403661        21218.223     1.000
                                                     -0.267     0.000

   2   3p3/2 -3/2  -2  14      -1.63364889        -2965.678    -1.000
   2   3p3/2 -1/2  -2   4      -1.63318219        -1013.330    -0.307
   2   3p1/2 -1/2   1   5      -1.68082203        -5161.092     0.307
   2   3p3/2  1/2  -2   4      -1.63272446          965.742     0.358
   2   3p1/2  1/2   1   4      -1.68128024         5208.732    -0.358
   2   3p3/2  3/2  -2   3      -1.63227522         2965.612     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.288
                                      (S)             2.305
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001211

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02775354     -2023733.747    -0.991
   3   1s1/2  1/2  -1   2    -392.02773506      2023733.995     0.991
                                                      0.248    -0.000

   3   2s1/2 -1/2  -1   7     -42.98339387      -180154.738    -0.998
   3   2s1/2  1/2  -1   3     -42.98186006       180163.132     0.998
                                                      8.394    -0.000

   3   2p3/2 -3/2  -2   9     -35.58735373       -30275.615    -0.998
   3   2p3/2 -1/2  -2   3     -35.58694920       -10111.872    -0.331
   3   2p1/2 -1/2   1   5     -36.10684726       -52994.828     0.330
   3   2p3/2  1/2  -2   3     -35.58654528        10072.479     0.335
   3   2p1/2  1/2   1   3     -36.10724286        53032.784    -0.334
   3   2p3/2  3/2  -2   3     -35.58614198        30277.034     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93148312       -25387.140    -1.000
   3   3s1/2  1/2  -1   3      -3.92748269        25384.595     1.000
                                                     -2.545     0.000

   3   3p3/2 -3/2  -2  14      -2.01398810        -3598.957    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262438        -1270.216    -0.275
   3   3p1/2 -1/2   1   5      -2.07284627        -6250.219     0.274
   3   3p3/2  1/2  -2   4      -2.01131994         1140.886     0.388
   3   3p1/2  1/2   1   4      -2.07415444         6380.122    -0.388
   3   3p3/2  3/2  -2   3      -2.01006767         3598.369     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.063
                                      (S)             6.096
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001260

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20363407     -2312159.815    -0.990
   4   1s1/2  1/2  -1   2    -430.20360804      2312160.092     0.990
                                                      0.277    -0.000

   4   2s1/2 -1/2  -1   7     -48.04921791      -209106.503    -0.998
   4   2s1/2  1/2  -1   3     -48.04782175       209114.147     0.998
                                                      7.644    -0.000

   4   2p3/2 -3/2  -2   9     -40.10376013       -35186.131    -0.998
   4   2p3/2 -1/2  -2   3     -40.10339267       -11746.061    -0.331
   4   2p1/2 -1/2   1   5     -40.73662794       -61867.040     0.330
   4   2p3/2  1/2  -2   3     -40.10302562        11711.878     0.334
   4   2p1/2  1/2   1   3     -40.73698709        61899.913    -0.333
   4   2p3/2  3/2  -2   3     -40.10265899        35187.422     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.48941238       -29940.449    -1.000
   4   3s1/2  1/2  -1   3      -4.48609072        29937.537     1.000
                                                     -2.911     0.000

   4   3p3/2 -3/2  -2  14      -2.38244354        -4284.472    -1.000
   4   3p3/2 -1/2  -2   4      -2.38133061        -1482.244    -0.295
   4   3p1/2 -1/2   1   5      -2.45700994        -7507.372     0.295
   4   3p3/2  1/2  -2   4      -2.38024960         1380.166     0.370
   4   3p1/2  1/2   1   4      -2.45809513         7610.095    -0.370
   4   3p3/2  3/2  -2   3      -2.37919790         4283.824     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      4.987
                                      (S)             5.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000453

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41541358      -345275.928    -0.997
   5   1s1/2  1/2  -1   2    -109.41541258       345275.961     0.997
                                                      0.034    -0.000

   5   2s1/2 -1/2  -1  12      -6.77184787       -23352.166    -1.000
   5   2s1/2  1/2  -1   2      -6.77184143        23352.196     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98280219        -3547.491    -1.000
   5   2p3/2 -1/2  -2   3      -3.98279915        -1182.777    -0.333
   5   2p1/2 -1/2   1   5      -4.01515391        -6010.982     0.333
   5   2p3/2  1/2  -2   3      -3.98279611         1182.220     0.333
   5   2p1/2  1/2   1   3      -4.01515693         6011.531    -0.333
   5   2p3/2  3/2  -2   2      -3.98279307         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65034832     -1761353.949    -0.992
   6   1s1/2  1/2  -1   2    -355.65033651      1761354.019     0.992
                                                      0.071    -0.000

   6   2s1/2 -1/2  -1   8     -38.16312062      -154128.608    -0.999
   6   2s1/2  1/2  -1   3     -38.16293034       154129.602     0.999
                                                      0.994    -0.000

   6   2p3/2 -3/2  -2  10     -31.29573444       -25845.854    -0.998
   6   2p3/2 -1/2  -2   3     -31.29568264        -8617.965    -0.332
   6   2p1/2 -1/2   1   5     -31.71862138       -45064.581     0.332
   6   2p3/2  1/2  -2   3     -31.29563085         8612.663     0.333
   6   2p1/2  1/2   1   3     -31.71867225        45069.715    -0.332
   6   2p3/2  3/2  -2   3     -31.29557908        25846.021     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39359788       -21260.911    -1.000
   6   3s1/2  1/2  -1   3      -3.39302224        21260.874     1.000
                                                     -0.038     0.000

   6   3p3/2 -3/2  -2  15      -1.65959292        -2975.525    -1.000
   6   3p3/2 -1/2  -2   4      -1.65939833        -1002.034    -0.323
   6   3p1/2 -1/2   1   5      -1.70749086        -5192.549     0.322
   6   3p3/2  1/2  -2   3      -1.65920531          982.000     0.344
   6   3p1/2  1/2   1   3      -1.70768390         5212.571    -0.344
   6   3p3/2  3/2  -2   3      -1.65901381         2975.530     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.020
                                      (S)             1.027
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000551

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05800826     -2023734.087    -0.991
   7   1s1/2  1/2  -1   2    -392.05800103      2023734.208     0.991
                                                      0.121    -0.000

   7   2s1/2 -1/2  -1   7     -43.01403719      -180156.913    -0.998
   7   2s1/2  1/2  -1   3     -43.01337606       180160.557     0.998
                                                      3.645    -0.000

   7   2p3/2 -3/2  -2   9     -35.61798212       -30275.796    -0.998
   7   2p3/2 -1/2  -2   3     -35.61780792       -10100.536    -0.332
   7   2p1/2 -1/2   1   5     -36.13792771       -53005.279     0.331
   7   2p3/2  1/2  -2   3     -35.61763383        10083.558     0.334
   7   2p1/2  1/2   1   3     -36.13809820        53021.635    -0.333
   7   2p3/2  3/2  -2   3     -35.61745986        30276.410     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95665991       -25417.997    -1.000
   7   3s1/2  1/2  -1   3      -3.95493556        25416.836     1.000
                                                     -1.161     0.000

   7   3p3/2 -3/2  -2  14      -2.03765520        -3606.523    -1.000
   7   3p3/2 -1/2  -2   4      -2.03708093        -1231.094    -0.308
   7   3p1/2 -1/2   1   5      -2.09811340        -6305.221     0.308
   7   3p3/2  1/2  -2   4      -2.03651730         1175.399     0.357
   7   3p1/2  1/2   1   4      -2.09867864         6361.165    -0.357
   7   3p3/2  3/2  -2   3      -2.03596373         3606.268     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.592
                                      (S)             2.605
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000481

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22194700     -2312164.264    -0.990
   8   1s1/2  1/2  -1   2    -430.22198612      2312162.880     0.990
                                                     -1.384     0.000

   8   2s1/2 -1/2  -1   7     -48.06136792      -209135.502    -0.998
   8   2s1/2  1/2  -1   3     -48.06986947       209088.143     0.998
                                                    -47.359     0.000

   8   2p3/2 -3/2  -2   9     -40.11706597       -35191.181    -0.998
   8   2p3/2 -1/2  -2   4     -40.11927035       -11627.314    -0.342
   8   2p1/2 -1/2   1   5     -40.75510167       -61981.925     0.341
   8   2p3/2  1/2  -2   3     -40.12148975        11834.000     0.323
   8   2p1/2  1/2   1   3     -40.75293143        61783.358    -0.322
   8   2p3/2  3/2  -2   3     -40.12372450        35183.183     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49336160       -29943.329    -1.000
   8   3s1/2  1/2  -1   3      -4.51327593        29964.136     1.000
                                                     20.807    -0.000

   8   3p3/2 -3/2  -2  14      -2.38590957        -4285.833    -1.000
   8   3p3/2 -1/2  -2   4      -2.39136685        -1226.546    -0.528
   8   3p1/2 -1/2   1   5      -2.47660432        -7773.904     0.527
   8   3p3/2  1/2  -2   4      -2.39763863         1848.761     0.085
   8   3p1/2  1/2   1   4      -2.47030259         7146.984    -0.085
   8   3p3/2  3/2  -2   3      -2.40525526         4290.539     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.814
                                      (S)           -27.936
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001761


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340634200
                  INT       -0.0340634200     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002237006
                  INT       -0.0002237006     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000075865
                  INT        0.0000075865     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122664742
                  INT       -0.0122664742     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024055139
                  INT       -0.0024055139     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000957170
                  INT       -0.0000957170     RAT   1.0000000000
 IT   3  charge   DNS        0.0099941882
                  INT        0.0099941882     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049352705
                  INT       -0.0049352705     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000797385
                  INT        0.0000797385     RAT   1.0000000000
 IT   4  charge   DNS        0.0164664415
                  INT        0.0164664415     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042525175
                  INT       -0.0042525175     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000089005
                  INT        0.0000089005     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338690807
                  INT       -0.0338690807     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003865223
                  INT       -0.0003865223     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010854
                  INT       -0.0000010854     RAT   0.9999999999
 IT   6  charge   DNS       -0.0560684512
                  INT       -0.0560684512     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013403411
                  INT       -0.0013403411     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000030898
                  INT       -0.0000030898     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557166312
                  INT       -0.0557166312     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009047780
                  INT       -0.0009047780     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000848196
                  INT       -0.0000848196     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441555108
                  INT       -0.0441555108     RAT   1.0000000000
 IT   8  spin     DNS        0.0067583129
                  INT        0.0067583129     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007036412
                  INT       -0.0007036412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000644222
 <SCF>:     TOTDOSEF    27.3270170114  TOTDOSEFX   27.3270170114

 <CHRDNS>:  TOTNOS       9.0000644222  DQ           0.0000644222
 <CHRDNS>:  TOTDOS      27.3270170114  TOTDOSX     27.3270170114


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006442 els.
 E_F CORRECTION     -0.00000236
 NEW FERMI ENERGY    0.70087584


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0030  -0.0006  -0.00000  0.00000    -1.55 s      0.03
  p    1.3749   1.5323    0.0357  -0.0016   0.00062 -0.00002     0.00 ns     0.00
  d    1.3443   0.3159    0.0518   0.0009  -0.00154 -0.00002    -0.01 cor    0.03
  f    0.3600   0.0596    0.0109   0.0006  -0.00033  0.00001   -0.01
 sum   3.1785   2.9604    0.1015  -0.0006  -0.00124 -0.00002    -1.57 v+c   -1.54
 E_band         1.28620668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0027  -0.0008  -0.00000  0.00000    -4.08 s      2.31
  p    2.3251   0.6544   -0.0081  -0.0018   0.00012 -0.00005    -0.05 ns    -0.02
  d   17.5176   2.6099   -0.9040  -0.0220   0.05436 -0.00026     0.01 cor    2.29
  f    0.3587   0.0666    0.0104   0.0006  -0.00020  0.00002   -0.01
 sum  20.3306   3.8943   -0.8990  -0.0240   0.05428 -0.00029    -4.12 v+c   -1.84
 E_band         2.23373829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0029  -0.0012  -0.00000  0.00000    -6.56 s      6.10
  p    2.1415   0.7211    0.0055  -0.0025   0.00024 -0.00004    -0.02 ns    -0.03
  d   15.9953   3.5946   -0.2211  -0.0608   0.01634  0.00087     0.45 cor    6.06
  f    0.3473   0.0633    0.0102   0.0005  -0.00021  0.00002   -0.01
 sum  18.6089   4.9859   -0.2025  -0.0640   0.01636  0.00085    -6.13 v+c   -0.07
 E_band         2.88150052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0029  -0.0011  -0.00000  0.00000    -5.76 s      5.01
  p    2.0723   0.7644    0.0098  -0.0022   0.00029 -0.00004    -0.02 ns    -0.02
  d   13.6459   4.5968    0.2088  -0.0606   0.00106  0.00052     0.45 cor    4.99
  f    0.3356   0.0605    0.0100   0.0005  -0.00020  0.00002   -0.01
 sum  16.1780   6.0629    0.2315  -0.0633   0.00115  0.00050    -5.34 v+c   -0.35
 E_band         3.50854104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0377    0.0118   0.0003  -0.00000 -0.00000     1.07 s      0.06
  p    1.3070   1.5379    0.0338  -0.0008  -0.00038  0.00001     0.01 ns     0.00
  d    1.7664   0.3787   -0.0138  -0.0019   0.00079 -0.00002     0.01 cor    0.06
  f    0.2964   0.0634    0.0001  -0.0004  -0.00005 -0.00001    0.01
 sum   3.6132   3.0176    0.0320  -0.0028   0.00035 -0.00002     1.10 v+c    1.16
 E_band         1.25943618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0003  -0.00000  0.00000    -1.45 s      1.03
  p    1.6877   0.7343    0.0188  -0.0019  -0.00058  0.00001     0.02 ns    -0.01
  d   10.6896   2.5892    0.3083  -0.0067  -0.01337  0.00003     0.03 cor    1.02
  f    0.3241   0.0693    0.0008  -0.0005  -0.00006 -0.00001    0.01
 sum  12.8977   3.9425    0.3369  -0.0094  -0.01401  0.00003    -1.39 v+c   -0.37
 E_band         2.15493519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093  -0.0005  -0.00000  0.00000    -2.13 s      2.61
  p    1.6157   0.7912    0.0224  -0.0021  -0.00058  0.00001     0.03 ns    -0.01
  d   15.8992   3.5849    0.5358  -0.0134  -0.02026 -0.00004     0.03 cor    2.59
  f    0.3111   0.0663    0.0005  -0.0005  -0.00006 -0.00001    0.01
 sum  18.0264   5.0325    0.5680  -0.0164  -0.02091 -0.00004    -2.07 v+c    0.52
 E_band         2.79605508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0026  -0.00000 -0.00000    15.47 s    -27.94
  p    1.6081   0.8219    0.0193   0.0026  -0.00052 -0.00003    -0.06 ns     0.12
  d   21.5514   4.6088    1.2926   0.2794   0.08492 -0.00440    -2.88 cor  -27.81
  f    0.2987   0.0633    0.0009  -0.0003  -0.00005 -0.00001   -0.00
 sum  23.6653   6.1124    1.3222   0.2843   0.08435 -0.00443    12.52 v+c  -15.29
 E_band         3.44793576 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3270   9.0000             0.0234           -0.00072
 E_band         4.87963036 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960377404736153     
 <SCF>:   QEL    21.894253999469726     
 <SCF>:   QEL    22.985918488595850     
 <SCF>:   QEL    24.062947613201757     
 <SCF>:   QEL    13.017624562678172     
 <SCF>:   QEL    21.942518133776758     
 <SCF>:   QEL    23.032502105831959     
 <SCF>:   QEL    24.112373762417921     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96038  -0.03962  -0.00000    1  -0.00962   0.00674
       2   721  22  21.89425  -0.10575   0.00000    1  -0.00962   0.00674
       3   721  23  22.98592  -0.01408  -0.00000    1  -0.00962   0.00674
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00962   0.00674
       5   721  13  13.01762   0.01762  -0.00000    2   0.00962  -0.00674
       6   721  22  21.94252  -0.05748   0.00000    2   0.00962  -0.00674
       7   721  23  23.03250   0.03250  -0.00000    2   0.00962  -0.00674
       8   721  24  24.11237   0.11237   0.00000    2   0.00962  -0.00674

     total energy       -3090.30455811

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  5.7018D-04     B =  4.7333D-04
     rms-error for type  2:  V =  5.3644D-04     B =  9.6603D-04
     rms-error for type  3:  V =  4.8238D-04     B =  7.6920D-04
     rms-error for type  4:  V =  5.5481D-04     B =  1.2357D-03
     rms-error for type  5:  V =  8.0721D-04     B =  1.4093D-04
     rms-error for type  6:  V =  2.3989D-04     B =  1.0791D-03
     rms-error for type  7:  V =  4.3095D-04     B =  2.6963D-03
     rms-error for type  8:  V =  5.3159D-04     B =  4.4557D-04
     iter.  33     average:  V =  8.0721D-04     B =  2.6963D-03

     execution time for last iteration        14.178 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  33 ERR 0.807E-03 0.270E-02 EF  0.70088 -0.00000 D  27.327 M   0.0234  -0.0007
     ETOT      -3090.30455811    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386426     2     2    core     -
          Al     1  13   2  s  1/2      -6.750452     2     4    core     -
          Al     1  13   2  p  1/2      -3.993510
          Al     1  13   2  p  3/2      -3.961190     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616981     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126987     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682907
          Ti     2  22   2  p  3/2     -31.259902     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681041
          Ti     2  22   3  p  3/2      -1.632961     6    18    core     -

          V      3  23   1  s  1/2    -392.027683     2     2    core     -
          V      3  23   2  s  1/2     -42.982604     2     4    core     -
          V      3  23   2  p  1/2     -36.107017
          V      3  23   2  p  3/2     -35.586720     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012024     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203544     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048503     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736783
          Cr     4  24   2  p  3/2     -40.103186     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487751     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457520
          Cr     4  24   3  p  3/2      -2.380819     6    18    core     -

          Al     5  13   1  s  1/2    -109.415388     2     2    core     -
          Al     5  13   2  s  1/2      -6.771808     2     4    core     -
          Al     5  13   2  p  1/2      -4.015121
          Al     5  13   2  p  3/2      -3.982763     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650329     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163027     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718647
          Ti     6  22   2  p  3/2     -31.295657     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057979     2     2    core     -
          V      7  23   2  s  1/2     -43.013702     2     4    core     -
          V      7  23   2  p  1/2     -36.138006
          V      7  23   2  p  3/2     -35.617715     6    10    core     -
          V      7  23   3  s  1/2      -3.955797     2    12    core     -
          V      7  23   3  p  1/2      -2.098385
          V      7  23   3  p  3/2      -2.036809     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221929     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065631     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754008
          Cr     8  24   2  p  3/2     -40.120402     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503325     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472378
          Cr     8  24   3  p  3/2      -2.395587     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38643751      -345271.437    -0.997
   1   1s1/2  1/2  -1   2    -109.38641512       345271.472     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75046419       -23336.131    -1.000
   1   2s1/2  1/2  -1   3      -6.75043898        23336.123     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96120569        -3543.652    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119545        -1182.157    -0.332
   1   2p1/2 -1/2   1   5      -3.99350535        -6003.876     0.332
   1   2p3/2  1/2  -2   3      -3.96118523         1180.281     0.334
   1   2p1/2  1/2   1   3      -3.99351558         6005.750    -0.334
   1   2p3/2  3/2  -2   3      -3.96117501         3543.655     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61698822     -1761356.148    -0.992
   2   1s1/2  1/2  -1   2    -355.61697292      1761356.239     0.992
                                                      0.091    -0.000

   2   2s1/2 -1/2  -1   8     -38.12721887      -154129.549    -0.999
   2   2s1/2  1/2  -1   3     -38.12675523       154132.016     0.999
                                                      2.466    -0.000

   2   2p3/2 -3/2  -2  10     -31.26008819       -25846.475    -0.998
   2   2p3/2 -1/2  -2   3     -31.25996398        -8621.924    -0.332
   2   2p1/2 -1/2   1   5     -31.68284593       -45062.327     0.331
   2   2p3/2  1/2  -2   3     -31.25983984         8609.215     0.334
   2   2p1/2  1/2   1   3     -31.68296776        45074.613    -0.333
   2   2p3/2  3/2  -2   3     -31.25971577        25846.892     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36541420       -21218.520    -1.000
   2   3s1/2  1/2  -1   3      -3.36404126        21218.250     1.000
                                                     -0.270     0.000

   2   3p3/2 -3/2  -2  14      -1.63364254        -2965.685    -1.000
   2   3p3/2 -1/2  -2   4      -1.63317939        -1013.140    -0.308
   2   3p1/2 -1/2   1   5      -1.68082247        -5161.293     0.308
   2   3p3/2  1/2  -2   4      -1.63272508          965.907     0.358
   2   3p1/2  1/2   1   4      -1.68127728         5208.580    -0.358
   2   3p3/2  3/2  -2   3      -1.63227912         2965.617     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.270
                                      (S)             2.288
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001195

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02769138     -2023733.685    -0.991
   3   1s1/2  1/2  -1   2    -392.02767374      2023733.932     0.991
                                                      0.246    -0.000

   3   2s1/2 -1/2  -1   7     -42.98337195      -180154.652    -0.998
   3   2s1/2  1/2  -1   3     -42.98183556       180163.065     0.998
                                                      8.413    -0.000

   3   2p3/2 -3/2  -2   9     -35.58732725       -30275.596    -0.998
   3   2p3/2 -1/2  -2   3     -35.58692214       -10111.895    -0.331
   3   2p1/2 -1/2   1   5     -36.10681930       -52994.771     0.330
   3   2p3/2  1/2  -2   3     -35.58651765        10072.445     0.335
   3   2p1/2  1/2   1   3     -36.10721546        53032.780    -0.334
   3   2p3/2  3/2  -2   3     -35.58611377        30277.019     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93148247       -25387.143    -1.000
   3   3s1/2  1/2  -1   3      -3.92747589        25384.586     1.000
                                                     -2.557     0.000

   3   3p3/2 -3/2  -2  14      -2.01398704        -3598.958    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262132        -1270.324    -0.275
   3   3p1/2 -1/2   1   5      -2.07284167        -6250.107     0.274
   3   3p3/2  1/2  -2   4      -2.01131505         1140.811     0.388
   3   3p1/2  1/2   1   4      -2.07415169         6380.197    -0.388
   3   3p3/2  3/2  -2   3      -2.01006110         3598.366     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.069
                                      (S)             6.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001257

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20355695     -2312159.700    -0.990
   4   1s1/2  1/2  -1   2    -430.20353100      2312160.023     0.990
                                                      0.323    -0.000

   4   2s1/2 -1/2  -1   7     -48.04935247      -209105.536    -0.998
   4   2s1/2  1/2  -1   3     -48.04765365       209114.880     0.998
                                                      9.345    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385484       -35185.961    -0.998
   4   2p3/2 -1/2  -2   3     -40.10340837       -11749.741    -0.331
   4   2p1/2 -1/2   1   5     -40.73656556       -61863.448     0.330
   4   2p3/2  1/2  -2   3     -40.10296251        11708.220     0.334
   4   2p1/2  1/2   1   3     -40.73700175        61903.368    -0.333
   4   2p3/2  3/2  -2   3     -40.10251727        35187.538     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.48976481       -29940.872    -1.000
   4   3s1/2  1/2  -1   3      -4.48573646        29937.173     1.000
                                                     -3.699     0.000

   4   3p3/2 -3/2  -2  14      -2.38278442        -4284.566    -1.000
   4   3p3/2 -1/2  -2   4      -2.38142856        -1494.511    -0.286
   4   3p1/2 -1/2   1   5      -2.45690834        -7495.026     0.286
   4   3p3/2  1/2  -2   4      -2.38011990         1370.843     0.378
   4   3p1/2  1/2   1   4      -2.45822231         7619.517    -0.377
   4   3p3/2  3/2  -2   3      -2.37885385         4283.740     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      5.941
                                      (S)             5.968
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000530

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41538651      -345275.915    -0.997
   5   1s1/2  1/2  -1   2    -109.41538858       345275.945     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.77180930       -23352.174    -1.000
   5   2s1/2  1/2  -1   2      -6.77180638        23352.204     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98276554        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98276392        -1182.647    -0.333
   5   2p1/2 -1/2   1   5      -4.01512012        -6011.115     0.333
   5   2p3/2  1/2  -2   3      -3.98276230         1182.351     0.333
   5   2p1/2  1/2   1   3      -4.01512172         6011.404    -0.333
   5   2p3/2  3/2  -2   2      -3.98276068         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65033512     -1761353.918    -0.992
   6   1s1/2  1/2  -1   2    -355.65032349      1761353.987     0.992
                                                      0.069    -0.000

   6   2s1/2 -1/2  -1   8     -38.16310908      -154128.657    -0.999
   6   2s1/2  1/2  -1   3     -38.16294491       154129.509     0.999
                                                      0.851    -0.000

   6   2p3/2 -3/2  -2  10     -31.29572443       -25845.861    -0.998
   6   2p3/2 -1/2  -2   3     -31.29567952        -8617.611    -0.332
   6   2p1/2 -1/2   1   5     -31.71862498       -45064.913     0.332
   6   2p3/2  1/2  -2   3     -31.29563462         8613.013     0.333
   6   2p1/2  1/2   1   3     -31.71866910        45069.367    -0.332
   6   2p3/2  3/2  -2   2     -31.29558973        25846.004     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39355810       -21260.922    -1.000
   6   3s1/2  1/2  -1   3      -3.39305916        21260.903     1.000
                                                     -0.018    -0.000

   6   3p3/2 -3/2  -2  15      -1.65955330        -2975.525    -1.000
   6   3p3/2 -1/2  -2   4      -1.65938438        -1000.679    -0.324
   6   3p1/2 -1/2   1   5      -1.70750151        -5193.912     0.324
   6   3p3/2  1/2  -2   3      -1.65921665          983.271     0.342
   6   3p1/2  1/2   1   3      -1.70766922         5211.305    -0.342
   6   3p3/2  3/2  -2   3      -1.65905006         2975.535     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.896
                                      (S)             0.902
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000501

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05798237     -2023734.050    -0.991
   7   1s1/2  1/2  -1   2    -392.05797590      2023734.160     0.991
                                                      0.110    -0.000

   7   2s1/2 -1/2  -1   7     -43.01399202      -180157.098    -0.998
   7   2s1/2  1/2  -1   3     -43.01341267       180160.295     0.998
                                                      3.197    -0.000

   7   2p3/2 -3/2  -2   9     -35.61794356       -30275.825    -0.998
   7   2p3/2 -1/2  -2   3     -35.61779089       -10099.482    -0.332
   7   2p1/2 -1/2   1   5     -36.13793173       -53006.277     0.331
   7   2p3/2  1/2  -2   3     -35.61763830        10084.600     0.333
   7   2p1/2  1/2   1   3     -36.13808117        53020.612    -0.333
   7   2p3/2  3/2  -2   3     -35.61748580        30276.364     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95655332       -25417.944    -1.000
   7   3s1/2  1/2  -1   3      -3.95504077        25416.924     1.000
                                                     -1.020     0.000

   7   3p3/2 -3/2  -2  14      -2.03755061        -3606.509    -1.000
   7   3p3/2 -1/2  -2   4      -2.03704786        -1227.423    -0.312
   7   3p1/2 -1/2   1   5      -2.09814476        -6308.913     0.311
   7   3p3/2  1/2  -2   3      -2.03655327         1178.559     0.354
   7   3p1/2  1/2   1   3      -2.09864075         6357.995    -0.354
   7   3p3/2  3/2  -2   3      -2.03606646         3606.287     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.275
                                      (S)             2.287
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000430

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22190952     -2312164.176    -0.990
   8   1s1/2  1/2  -1   2    -430.22194929      2312162.807     0.990
                                                     -1.369     0.000

   8   2s1/2 -1/2  -1   7     -48.06142991      -209135.135    -0.998
   8   2s1/2  1/2  -1   3     -48.06983205       209088.340     0.998
                                                    -46.795     0.000

   8   2p3/2 -3/2  -2   9     -40.11711175       -35191.113    -0.998
   8   2p3/2 -1/2  -2   4     -40.11929066       -11628.472    -0.342
   8   2p1/2 -1/2   1   5     -40.75509533       -61980.772     0.341
   8   2p3/2  1/2  -2   3     -40.12148425        11832.754     0.323
   8   2p1/2  1/2   1   3     -40.75295031        61784.512    -0.322
   8   2p3/2  3/2  -2   3     -40.12369283        35183.210     0.998
                                                      0.120     0.000

   8   3s1/2 -1/2  -1  11      -4.49348373       -29943.551    -1.000
   8   3s1/2  1/2  -1   3      -4.51316691        29964.086     1.000
                                                     20.535    -0.000

   8   3p3/2 -3/2  -2  14      -2.38602616        -4285.880    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143057        -1227.886    -0.526
   8   3p1/2 -1/2   1   5      -2.47655020        -7772.567     0.525
   8   3p3/2  1/2  -2   4      -2.39763373         1842.622     0.088
   8   3p1/2  1/2   1   4      -2.47031749         7153.188    -0.088
   8   3p3/2  3/2  -2   3      -2.40514819         4290.525     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.509
                                      (S)           -27.630
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001744


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340630461
                  INT       -0.0340630461     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002137327
                  INT       -0.0002137327     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000075570
                  INT        0.0000075570     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122592030
                  INT       -0.0122592030     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024180727
                  INT       -0.0024180727     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000916582
                  INT       -0.0000916582     RAT   1.0000000000
 IT   3  charge   DNS        0.0100059989
                  INT        0.0100059989     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049623023
                  INT       -0.0049623023     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000823250
                  INT        0.0000823250     RAT   1.0000000000
 IT   4  charge   DNS        0.0164614832
                  INT        0.0164614832     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042315539
                  INT       -0.0042315539     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000035372
                  INT        0.0000035372     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338680311
                  INT       -0.0338680311     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003812619
                  INT       -0.0003812619     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004606
                  INT       -0.0000004606     RAT   1.0000000002
 IT   6  charge   DNS       -0.0560697619
                  INT       -0.0560697619     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012944972
                  INT       -0.0012944972     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000015127
                  INT       -0.0000015127     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557158515
                  INT       -0.0557158515     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007827212
                  INT       -0.0007827212     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880200
                  INT       -0.0000880200     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441590692
                  INT       -0.0441590692     RAT   1.0000000000
 IT   8  spin     DNS        0.0068462188
                  INT        0.0068462188     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007000808
                  INT       -0.0007000808     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999620500
 <SCF>:     TOTDOSEF    27.3259881373  TOTDOSEFX   27.3259881373

 <CHRDNS>:  TOTNOS       8.9999620500  DQ          -0.0000379500
 <CHRDNS>:  TOTDOS      27.3259881373  TOTDOSX     27.3259881373


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003795 els.
 E_F CORRECTION      0.00000139
 NEW FERMI ENERGY    0.70087723


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0030  -0.0005  -0.00000  0.00000    -1.54 s      0.03
  p    1.3749   1.5323    0.0366  -0.0014   0.00061 -0.00002     0.00 ns     0.00
  d    1.3442   0.3159    0.0525   0.0009  -0.00149 -0.00002    -0.01 cor    0.03
  f    0.3600   0.0596    0.0112   0.0007  -0.00031  0.00001   -0.01
 sum   3.1784   2.9604    0.1032  -0.0004  -0.00119 -0.00002    -1.56 v+c   -1.53
 E_band         1.28621020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0028  -0.0008  -0.00000  0.00000    -3.96 s      2.29
  p    2.3251   0.6544   -0.0052  -0.0017   0.00009 -0.00005    -0.05 ns    -0.02
  d   17.5202   2.6100   -0.9110  -0.0218   0.05420 -0.00025     0.01 cor    2.27
  f    0.3587   0.0666    0.0106   0.0006  -0.00019  0.00002   -0.01
 sum  20.3333   3.8943   -0.9028  -0.0237   0.05410 -0.00028    -4.01 v+c   -1.74
 E_band         2.23375210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0029  -0.0012  -0.00000  0.00000    -6.47 s      6.10
  p    2.1415   0.7211    0.0081  -0.0025   0.00021 -0.00004    -0.02 ns    -0.03
  d   15.9955   3.5946   -0.2223  -0.0609   0.01546  0.00088     0.45 cor    6.07
  f    0.3473   0.0633    0.0104   0.0005  -0.00020  0.00002   -0.01
 sum  18.6092   4.9859   -0.2009  -0.0640   0.01546  0.00086    -6.04 v+c    0.03
 E_band         2.88151835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0029  -0.0011  -0.00000  0.00000    -6.24 s      5.97
  p    2.0724   0.7644    0.0125  -0.0023   0.00026 -0.00004    -0.01 ns    -0.03
  d   13.6430   4.5968    0.2430  -0.0676  -0.00178  0.00058     0.50 cor    5.94
  f    0.3356   0.0605    0.0102   0.0005  -0.00019  0.00002   -0.01
 sum  16.1751   6.0629    0.2686  -0.0705  -0.00171  0.00056    -5.76 v+c    0.18
 E_band         3.50851732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0377    0.0119   0.0003  -0.00000 -0.00000     1.19 s      0.06
  p    1.3071   1.5379    0.0346  -0.0007  -0.00040  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0122  -0.0019   0.00092 -0.00002     0.02 cor    0.06
  f    0.2964   0.0634    0.0004  -0.0005  -0.00002 -0.00001    0.01
 sum   3.6131   3.0176    0.0346  -0.0027   0.00049 -0.00002     1.22 v+c    1.28
 E_band         1.25943450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0091  -0.0003  -0.00000  0.00000    -1.27 s      0.90
  p    1.6878   0.7343    0.0209  -0.0019  -0.00060  0.00001     0.02 ns    -0.01
  d   10.6895   2.5892    0.3207  -0.0058  -0.01399  0.00003     0.03 cor    0.90
  f    0.3241   0.0693    0.0011  -0.0005  -0.00003 -0.00001    0.01
 sum  12.8977   3.9425    0.3517  -0.0085  -0.01463  0.00003    -1.22 v+c   -0.32
 E_band         2.15492071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0094  -0.0004  -0.00000  0.00000    -1.83 s      2.29
  p    1.6158   0.7912    0.0243  -0.0020  -0.00061  0.00001     0.03 ns    -0.01
  d   15.8995   3.5849    0.5530  -0.0104  -0.02084 -0.00008     0.01 cor    2.28
  f    0.3111   0.0663    0.0008  -0.0005  -0.00003 -0.00001    0.01
 sum  18.0268   5.0325    0.5875  -0.0133  -0.02148 -0.00008    -1.79 v+c    0.49
 E_band         2.79606205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0096   0.0026  -0.00000 -0.00000    15.42 s    -27.63
  p    1.6082   0.8219    0.0212   0.0025  -0.00055 -0.00002    -0.06 ns     0.12
  d   21.5494   4.6089    1.2897   0.2775   0.08391 -0.00436    -2.85 cor  -27.51
  f    0.2987   0.0633    0.0011  -0.0003  -0.00002 -0.00001   -0.00
 sum  23.6633   6.1124    1.3216   0.2823   0.08334 -0.00439    12.50 v+c  -15.01
 E_band         3.44798247 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3260   9.0000             0.0224           -0.00070
 E_band         4.87963589 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960384985930597     
 <SCF>:   QEL    21.894257200723168     
 <SCF>:   QEL    22.985928546775412     
 <SCF>:   QEL    24.062934446058534     
 <SCF>:   QEL    13.017611836006800     
 <SCF>:   QEL    21.942492870956837     
 <SCF>:   QEL    23.032508463693826     
 <SCF>:   QEL    24.112407494821639     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96038  -0.03962  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89426  -0.10574   0.00000    1  -0.00961   0.00673
       3   721  23  22.98593  -0.01407  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06293   0.06293   0.00000    1  -0.00961   0.00673
       5   721  13  13.01761   0.01761  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94249  -0.05751   0.00000    2   0.00961  -0.00673
       7   721  23  23.03251   0.03251   0.00000    2   0.00961  -0.00673
       8   721  24  24.11241   0.11241  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455909

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  4.5175D-04     B =  4.2060D-04
     rms-error for type  2:  V =  4.2740D-04     B =  9.7049D-04
     rms-error for type  3:  V =  4.4141D-04     B =  7.4840D-04
     rms-error for type  4:  V =  4.2404D-04     B =  9.3491D-04
     rms-error for type  5:  V =  7.4759D-04     B =  1.1220D-04
     rms-error for type  6:  V =  1.4606D-04     B =  9.7123D-04
     rms-error for type  7:  V =  3.1349D-04     B =  2.6242D-03
     rms-error for type  8:  V =  8.7202D-04     B =  5.2808D-04
     iter.  34     average:  V =  8.7202D-04     B =  2.6242D-03

     execution time for last iteration        14.176 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  34 ERR 0.872E-03 0.262E-02 EF  0.70088  0.00000 D  27.326 M   0.0224  -0.0007
     ETOT      -3090.30455909    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386358     2     2    core     -
          Al     1  13   2  s  1/2      -6.750421     2     4    core     -
          Al     1  13   2  p  1/2      -3.993483
          Al     1  13   2  p  3/2      -3.961163     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616621     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126855     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682748
          Ti     2  22   2  p  3/2     -31.259745     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681038
          Ti     2  22   3  p  3/2      -1.632957     6    18    core     -

          V      3  23   1  s  1/2    -392.027188     2     2    core     -
          V      3  23   2  s  1/2     -42.982372     2     4    core     -
          V      3  23   2  p  1/2     -36.106752
          V      3  23   2  p  3/2     -35.586458     6    10    core     -
          V      3  23   3  s  1/2      -3.929457     2    12    core     -
          V      3  23   3  p  1/2      -2.073421
          V      3  23   3  p  3/2      -2.012006     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202882     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048237     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736466
          Cr     4  24   2  p  3/2     -40.102873     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487737     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380806     6    18    core     -

          Al     5  13   1  s  1/2    -109.415275     2     2    core     -
          Al     5  13   2  s  1/2      -6.771710     2     4    core     -
          Al     5  13   2  p  1/2      -4.015029
          Al     5  13   2  p  3/2      -3.982671     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650121     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162967     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718571
          Ti     6  22   2  p  3/2     -31.295582     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393303     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707578
          Ti     6  22   3  p  3/2      -1.659295     6    18    core     -

          V      7  23   1  s  1/2    -392.057702     2     2    core     -
          V      7  23   2  s  1/2     -43.013598     2     4    core     -
          V      7  23   2  p  1/2     -36.137882
          V      7  23   2  p  3/2     -35.617592     6    10    core     -
          V      7  23   3  s  1/2      -3.955788     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221445     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065487     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753821
          Cr     8  24   2  p  3/2     -40.120219     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503328     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472377
          Cr     8  24   3  p  3/2      -2.395585     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38636887      -345271.317    -0.997
   1   1s1/2  1/2  -1   2    -109.38634786       345271.345     0.997
                                                      0.029    -0.000

   1   2s1/2 -1/2  -1  12      -6.75043264       -23336.141    -1.000
   1   2s1/2  1/2  -1   3      -6.75040928        23336.131     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96117708        -3543.652    -1.000
   1   2p3/2 -1/2  -2   4      -3.96116768        -1182.080    -0.332
   1   2p1/2 -1/2   1   5      -3.99347839        -6003.950     0.332
   1   2p3/2  1/2  -2   3      -3.96115829         1180.357     0.334
   1   2p1/2  1/2   1   3      -3.99348778         6005.672    -0.334
   1   2p3/2  3/2  -2   3      -3.96114890         3543.653     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61662790     -1761355.826    -0.992
   2   1s1/2  1/2  -1   2    -355.61661375      1761355.911     0.992
                                                      0.085    -0.000

   2   2s1/2 -1/2  -1   8     -38.12707918      -154129.151    -0.999
   2   2s1/2  1/2  -1   3     -38.12662999       154131.543     0.999
                                                      2.392    -0.000

   2   2p3/2 -3/2  -2  10     -31.25992521       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.25980497        -8621.687    -0.332
   2   2p1/2 -1/2   1   5     -31.68268904       -45062.353     0.331
   2   2p3/2  1/2  -2   3     -31.25968480         8609.385     0.334
   2   2p1/2  1/2   1   3     -31.68280697        45074.246    -0.333
   2   2p3/2  3/2  -2   3     -31.25956469        25846.787     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36538857       -21218.469    -1.000
   2   3s1/2  1/2  -1   3      -3.36406031        21218.194     1.000
                                                     -0.275     0.000

   2   3p3/2 -3/2  -2  14      -1.63361633        -2965.676    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316885        -1012.288    -0.309
   2   3p1/2 -1/2   1   5      -1.68082572        -5162.122     0.308
   2   3p3/2  1/2  -2   4      -1.63272963          966.625     0.357
   2   3p1/2  1/2   1   4      -1.68126544         5207.842    -0.357
   2   3p3/2  3/2  -2   3      -1.63229823         2965.606     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.186
                                      (S)             2.203
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001139

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02719613     -2023733.307    -0.991
   3   1s1/2  1/2  -1   2    -392.02717935      2023733.548     0.991
                                                      0.241    -0.000

   3   2s1/2 -1/2  -1   7     -42.98313192      -180154.122    -0.998
   3   2s1/2  1/2  -1   3     -42.98161122       180162.451     0.998
                                                      8.329    -0.000

   3   2p3/2 -3/2  -2   9     -35.58705861       -30275.478    -0.998
   3   2p3/2 -1/2  -2   3     -35.58665774       -10111.645    -0.331
   3   2p1/2 -1/2   1   5     -36.10655666       -52994.754     0.330
   3   2p3/2  1/2  -2   3     -35.58625747        10072.608     0.335
   3   2p1/2  1/2   1   3     -36.10694868        53032.365    -0.334
   3   2p3/2  3/2  -2   3     -35.58585780        30276.886     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93143901       -25386.905    -1.000
   3   3s1/2  1/2  -1   3      -3.92747514        25384.365     1.000
                                                     -2.540     0.000

   3   3p3/2 -3/2  -2  14      -2.01394720        -3598.911    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259692        -1269.475    -0.275
   3   3p1/2 -1/2   1   5      -2.07282816        -6250.861     0.275
   3   3p3/2  1/2  -2   4      -2.01130477         1141.371     0.388
   3   3p1/2  1/2   1   4      -2.07412404         6379.539    -0.387
   3   3p3/2  3/2  -2   3      -2.01006384         3598.321     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.997
                                      (S)             6.030
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001236

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20289513     -2312159.120    -0.990
   4   1s1/2  1/2  -1   2    -430.20286937      2312159.484     0.990
                                                      0.364    -0.000

   4   2s1/2 -1/2  -1   7     -48.04922934      -209103.853    -0.998
   4   2s1/2  1/2  -1   3     -48.04724377       209114.813     0.998
                                                     10.960    -0.000

   4   2p3/2 -3/2  -2   9     -40.10365333       -35185.630    -0.998
   4   2p3/2 -1/2  -2   3     -40.10313201       -11753.174    -0.330
   4   2p1/2 -1/2   1   5     -40.73621194       -61859.749     0.329
   4   2p3/2  1/2  -2   3     -40.10261152        11704.704     0.335
   4   2p1/2  1/2   1   3     -40.73672108        61906.341    -0.334
   4   2p3/2  3/2  -2   3     -40.10209187        35187.480     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49008314       -29941.114    -1.000
   4   3s1/2  1/2  -1   3      -4.48539133        29936.614     1.000
                                                     -4.500     0.000

   4   3p3/2 -3/2  -2  14      -2.38309187        -4284.624    -1.000
   4   3p3/2 -1/2  -2   4      -2.38150602        -1506.245    -0.279
   4   3p1/2 -1/2   1   5      -2.45680346        -7483.132     0.278
   4   3p3/2  1/2  -2   4      -2.37998454         1362.345     0.385
   4   3p1/2  1/2   1   4      -2.45833140         7628.037    -0.384
   4   3p3/2  3/2  -2   3      -2.37852020         4283.616     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      6.793
                                      (S)             6.824
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000596

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41527244      -345275.809    -0.997
   5   1s1/2  1/2  -1   2    -109.41527704       345275.835     0.997
                                                      0.026    -0.000

   5   2s1/2 -1/2  -1  12      -6.77171017       -23352.196    -1.000
   5   2s1/2  1/2  -1   1      -6.77171013        23352.226     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98267135        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98267092        -1182.539    -0.333
   5   2p1/2 -1/2   1   5      -4.01502833        -6011.227     0.333
   5   2p3/2  1/2  -2   3      -3.98267049         1182.461     0.333
   5   2p1/2  1/2   1   3      -4.01502873         6011.298    -0.333
   5   2p3/2  3/2  -2   2      -3.98267006         3547.502     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65012680     -1761353.681    -0.992
   6   1s1/2  1/2  -1   2    -355.65011469      1761353.747     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16302822      -154128.507    -0.999
   6   2s1/2  1/2  -1   3     -38.16290595       154129.124     0.999
                                                      0.617    -0.000

   6   2p3/2 -3/2  -2  10     -31.29563294       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29559901        -8617.028    -0.333
   6   2p1/2 -1/2   1   5     -31.71855419       -45065.348     0.332
   6   2p3/2  1/2  -2   3     -31.29556508         8613.554     0.333
   6   2p1/2  1/2   1   3     -31.71858756        45068.719    -0.332
   6   2p3/2  3/2  -2   2     -31.29553116        25845.922     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39349050       -21260.939    -1.000
   6   3s1/2  1/2  -1   3      -3.39311593        21260.952     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65948551        -2975.525    -1.000
   6   3p3/2 -1/2  -2   4      -1.65935814         -998.494    -0.326
   6   3p1/2 -1/2   1   5      -1.70751537        -5196.109     0.326
   6   3p3/2  1/2  -2   3      -1.65923143          985.346     0.340
   6   3p1/2  1/2   1   3      -1.70764200         5209.234    -0.340
   6   3p3/2  3/2  -2   3      -1.65910538         2975.543     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.692
                                      (S)             0.697
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000417

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05770497     -2023733.783    -0.991
   7   1s1/2  1/2  -1   2    -392.05769866      2023733.870     0.991
                                                      0.087    -0.000

   7   2s1/2 -1/2  -1   7     -43.01379977      -180157.234    -0.998
   7   2s1/2  1/2  -1   3     -43.01339650       180159.456     0.998
                                                      2.222    -0.000

   7   2p3/2 -3/2  -2   9     -35.61775144       -30275.829    -0.998
   7   2p3/2 -1/2  -2   3     -35.61764492       -10097.202    -0.332
   7   2p1/2 -1/2   1   5     -36.13782980       -53008.311     0.331
   7   2p3/2  1/2  -2   3     -35.61753845        10086.818     0.333
   7   2p1/2  1/2   1   3     -36.13793409        53018.316    -0.332
   7   2p3/2  3/2  -2   3     -35.61743202        30276.203     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95631591       -25417.763    -1.000
   7   3s1/2  1/2  -1   3      -3.95525963        25417.061     1.000
                                                     -0.703     0.000

   7   3p3/2 -3/2  -2  14      -2.03731820        -3606.465    -1.000
   7   3p3/2 -1/2  -2   4      -2.03696827        -1219.636    -0.318
   7   3p1/2 -1/2   1   5      -2.09820575        -6316.722     0.318
   7   3p3/2  1/2  -2   3      -2.03662230         1185.465     0.348
   7   3p1/2  1/2   1   3      -2.09855265         6351.039    -0.348
   7   3p3/2  3/2  -2   3      -2.03628016         3606.318     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.599
                                      (S)             1.606
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000320

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142468     -2312163.670    -0.990
   8   1s1/2  1/2  -1   2    -430.22146524      2312162.309     0.990
                                                     -1.361     0.000

   8   2s1/2 -1/2  -1   7     -48.06131692      -209134.246    -0.998
   8   2s1/2  1/2  -1   3     -48.06965770       209087.807     0.998
                                                    -46.439     0.000

   8   2p3/2 -3/2  -2   9     -40.11695250       -35190.921    -0.998
   8   2p3/2 -1/2  -2   4     -40.11911577       -11629.134    -0.342
   8   2p1/2 -1/2   1   5     -40.75490108       -61979.804     0.341
   8   2p3/2  1/2  -2   3     -40.12129350        11831.940     0.324
   8   2p1/2  1/2   1   3     -40.75277155        61784.960    -0.322
   8   2p3/2  3/2  -2   3     -40.12348601        35183.078     0.998
                                                      0.119     0.000

   8   3s1/2 -1/2  -1  11      -4.49355566       -29943.773    -1.000
   8   3s1/2  1/2  -1   3      -4.51310012        29964.082     1.000
                                                     20.310    -0.000

   8   3p3/2 -3/2  -2  14      -2.38609013        -4285.926    -1.000
   8   3p3/2 -1/2  -2   4      -2.39146318        -1228.693    -0.525
   8   3p1/2 -1/2   1   5      -2.47651338        -7771.776     0.524
   8   3p3/2  1/2  -2   4      -2.39762567         1839.006     0.090
   8   3p1/2  1/2   1   4      -2.47032164         7156.870    -0.090
   8   3p3/2  3/2  -2   3      -2.40507983         4290.519     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.371
                                      (S)           -27.491
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001738


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340626031
                  INT       -0.0340626031     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002161513
                  INT       -0.0002161513     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077058
                  INT        0.0000077058     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122587430
                  INT       -0.0122587430     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023925749
                  INT       -0.0023925749     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000932238
                  INT       -0.0000932238     RAT   1.0000000000
 IT   3  charge   DNS        0.0100176692
                  INT        0.0100176692     RAT   1.0000000000
 IT   3  spin     DNS       -0.0050263009
                  INT       -0.0050263009     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000841867
                  INT        0.0000841867     RAT   1.0000000000
 IT   4  charge   DNS        0.0164549427
                  INT        0.0164549427     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042860016
                  INT       -0.0042860016     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000012874
                  INT       -0.0000012874     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338674527
                  INT       -0.0338674527     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003840471
                  INT       -0.0003840471     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001176
                  INT        0.0000001176     RAT   1.0000000002
 IT   6  charge   DNS       -0.0560714457
                  INT       -0.0560714457     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012881821
                  INT       -0.0012881821     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000606
                  INT        0.0000000606     RAT   0.9999999998
 IT   7  charge   DNS       -0.0557114943
                  INT       -0.0557114943     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006915554
                  INT       -0.0006915554     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000950425
                  INT       -0.0000950425     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441541069
                  INT       -0.0441541069     RAT   1.0000000000
 IT   8  spin     DNS        0.0068928605
                  INT        0.0068928605     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007018677
                  INT       -0.0007018677     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999661692
 <SCF>:     TOTDOSEF    27.3260667877  TOTDOSEFX   27.3260667877

 <CHRDNS>:  TOTNOS       8.9999661692  DQ          -0.0000338308
 <CHRDNS>:  TOTDOS      27.3260667877  TOTDOSX     27.3260667877


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003383 els.
 E_F CORRECTION      0.00000124
 NEW FERMI ENERGY    0.70087846


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.60 s      0.02
  p    1.3749   1.5323    0.0368  -0.0013   0.00061 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0536   0.0009  -0.00144 -0.00002    -0.01 cor    0.02
  f    0.3600   0.0596    0.0115   0.0007  -0.00029  0.00001   -0.01
 sum   3.1785   2.9604    0.1049  -0.0003  -0.00113 -0.00002    -1.62 v+c   -1.61
 E_band         1.28621935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0027  -0.0007  -0.00000  0.00000    -3.87 s      2.20
  p    2.3253   0.6544   -0.0050  -0.0016   0.00005 -0.00005    -0.05 ns    -0.02
  d   17.5233   2.6100   -0.9371  -0.0212   0.05466 -0.00027     0.01 cor    2.19
  f    0.3587   0.0666    0.0109   0.0006  -0.00017  0.00002   -0.01
 sum  20.3366   3.8942   -0.9285  -0.0230   0.05454 -0.00030    -3.93 v+c   -1.74
 E_band         2.23376094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.41 s      6.03
  p    2.1416   0.7211    0.0083  -0.0024   0.00017 -0.00004    -0.02 ns    -0.03
  d   15.9955   3.5946   -0.2430  -0.0608   0.01539  0.00088     0.45 cor    6.00
  f    0.3473   0.0633    0.0107   0.0006  -0.00018  0.00002   -0.01
 sum  18.6093   4.9860   -0.2211  -0.0638   0.01538  0.00086    -5.99 v+c    0.01
 E_band         2.88155303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0029  -0.0012  -0.00000  0.00000    -6.73 s      6.82
  p    2.0725   0.7643    0.0130  -0.0024   0.00022 -0.00004    -0.01 ns    -0.03
  d   13.6399   4.5968    0.2649  -0.0746  -0.00431  0.00065     0.56 cor    6.79
  f    0.3356   0.0605    0.0105   0.0006  -0.00017  0.00002   -0.01
 sum  16.1720   6.0629    0.2913  -0.0776  -0.00425  0.00062    -6.20 v+c    0.60
 E_band         3.50850884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0120   0.0004  -0.00000 -0.00000     1.27 s      0.06
  p    1.3071   1.5379    0.0349  -0.0006  -0.00043  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0118  -0.0020   0.00102 -0.00001     0.02 cor    0.06
  f    0.2964   0.0634    0.0004  -0.0005   0.00000 -0.00001    0.01
 sum   3.6132   3.0176    0.0355  -0.0027   0.00059 -0.00001     1.30 v+c    1.35
 E_band         1.25943116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0092  -0.0003  -0.00000  0.00000    -1.10 s      0.70
  p    1.6879   0.7343    0.0215  -0.0018  -0.00063  0.00001     0.02 ns    -0.01
  d   10.6898   2.5892    0.3320  -0.0048  -0.01480  0.00003     0.02 cor    0.69
  f    0.3241   0.0693    0.0011  -0.0005  -0.00000 -0.00001    0.01
 sum  12.8980   3.9425    0.3638  -0.0074  -0.01543  0.00003    -1.05 v+c   -0.36
 E_band         2.15491560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0095  -0.0003  -0.00000  0.00000    -1.37 s      1.61
  p    1.6158   0.7912    0.0247  -0.0018  -0.00064  0.00001     0.03 ns    -0.01
  d   15.9007   3.5849    0.5789  -0.0052  -0.02178 -0.00019    -0.04 cor    1.60
  f    0.3111   0.0663    0.0009  -0.0005  -0.00000 -0.00001    0.01
 sum  18.0281   5.0325    0.6140  -0.0079  -0.02243 -0.00018    -1.37 v+c    0.23
 E_band         2.79607185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0097   0.0026  -0.00000 -0.00000    15.41 s    -27.49
  p    1.6083   0.8218    0.0218   0.0025  -0.00058 -0.00002    -0.06 ns     0.12
  d   21.5499   4.6088    1.2980   0.2767   0.08257 -0.00435    -2.85 cor  -27.37
  f    0.2987   0.0633    0.0012  -0.0004  -0.00000 -0.00000   -0.00
 sum  23.6640   6.1123    1.3307   0.2815   0.08200 -0.00438    12.50 v+c  -14.87
 E_band         3.44797549 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3261   9.0000             0.0226           -0.00071
 E_band         4.87964432 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960405223984219     
 <SCF>:   QEL    21.894247535835518     
 <SCF>:   QEL    22.985970430926791     
 <SCF>:   QEL    24.062938198089640     
 <SCF>:   QEL    13.017593605330310     
 <SCF>:   QEL    21.942484542649179     
 <SCF>:   QEL    23.032519797066644     
 <SCF>:   QEL    24.112328814075727     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89425  -0.10575   0.00000    1  -0.00959   0.00672
       3   721  23  22.98597  -0.01403   0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01759   0.01759   0.00000    2   0.00959  -0.00672
       6   721  22  21.94248  -0.05752   0.00000    2   0.00959  -0.00672
       7   721  23  23.03252   0.03252   0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456040

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  1.6683D-04     B =  2.9759D-04
     rms-error for type  2:  V =  3.5604D-04     B =  8.1913D-04
     rms-error for type  3:  V =  1.7218D-04     B =  5.4297D-04
     rms-error for type  4:  V =  1.8757D-04     B =  7.5996D-04
     rms-error for type  5:  V =  2.6953D-04     B =  4.2521D-05
     rms-error for type  6:  V =  6.5533D-05     B =  6.4465D-04
     rms-error for type  7:  V =  1.2365D-04     B =  2.2303D-03
     rms-error for type  8:  V =  2.0670D-04     B =  4.1735D-04
     iter.  35     average:  V =  3.5604D-04     B =  2.2303D-03

     execution time for last iteration        14.202 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  35 ERR 0.356E-03 0.223E-02 EF  0.70088  0.00000 D  27.326 M   0.0226  -0.0007
     ETOT      -3090.30456040    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386298     2     2    core     -
          Al     1  13   2  s  1/2      -6.750398     2     4    core     -
          Al     1  13   2  p  1/2      -3.993464
          Al     1  13   2  p  3/2      -3.961144     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616278     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126757     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682622
          Ti     2  22   2  p  3/2     -31.259621     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364739     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681049
          Ti     2  22   3  p  3/2      -1.632968     6    18    core     -

          V      3  23   1  s  1/2    -392.026667     2     2    core     -
          V      3  23   2  s  1/2     -42.982146     2     4    core     -
          V      3  23   2  p  1/2     -36.106490
          V      3  23   2  p  3/2     -35.586199     6    10    core     -
          V      3  23   3  s  1/2      -3.929445     2    12    core     -
          V      3  23   3  p  1/2      -2.073411
          V      3  23   3  p  3/2      -2.011995     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202077     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047907     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736075
          Cr     4  24   2  p  3/2     -40.102487     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457493
          Cr     4  24   3  p  3/2      -2.380793     6    18    core     -

          Al     5  13   1  s  1/2    -109.415149     2     2    core     -
          Al     5  13   2  s  1/2      -6.771604     2     4    core     -
          Al     5  13   2  p  1/2      -4.014929
          Al     5  13   2  p  3/2      -3.982571     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649915     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162926     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718512
          Ti     6  22   2  p  3/2     -31.295524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393308     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707581
          Ti     6  22   3  p  3/2      -1.659298     6    18    core     -

          V      7  23   1  s  1/2    -392.057400     2     2    core     -
          V      7  23   2  s  1/2     -43.013495     2     4    core     -
          V      7  23   2  p  1/2     -36.137755
          V      7  23   2  p  3/2     -35.617467     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098371
          V      7  23   3  p  3/2      -2.036795     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220844     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065296     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753579
          Cr     8  24   2  p  3/2     -40.119981     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503331     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472376
          Cr     8  24   3  p  3/2      -2.395583     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630731      -345271.184    -0.997
   1   1s1/2  1/2  -1   2    -109.38628808       345271.204     0.997
                                                      0.021    -0.000

   1   2s1/2 -1/2  -1  12      -6.75040811       -23336.161    -1.000
   1   2s1/2  1/2  -1   3      -6.75038712        23336.149     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96115613        -3543.653    -1.000
   1   2p3/2 -1/2  -2   3      -3.96114780        -1181.983    -0.333
   1   2p1/2 -1/2   1   5      -3.99345957        -6004.049     0.332
   1   2p3/2  1/2  -2   3      -3.96113946         1180.454     0.334
   1   2p1/2  1/2   1   3      -3.99346790         6005.577    -0.334
   1   2p3/2  3/2  -2   3      -3.96113114         3543.654     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61628465     -1761355.472    -0.992
   2   1s1/2  1/2  -1   2    -355.61627192      1761355.550     0.992
                                                      0.078    -0.000

   2   2s1/2 -1/2  -1   8     -38.12697291      -154128.741    -0.999
   2   2s1/2  1/2  -1   3     -38.12654089       154131.046     0.999
                                                      2.305    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979439       -25846.285    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967887        -8621.410    -0.332
   2   2p1/2 -1/2   1   5     -31.68256570       -45062.407     0.331
   2   2p3/2  1/2  -2   3     -31.25956342         8609.591     0.333
   2   2p1/2  1/2   1   3     -31.68267899        45073.832    -0.333
   2   2p3/2  3/2  -2   3     -31.25944802        25846.676     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36537629       -21218.501    -1.000
   2   3s1/2  1/2  -1   3      -3.36410108        21218.220     1.000
                                                     -0.281     0.000

   2   3p3/2 -3/2  -2  14      -1.63360060        -2965.685    -1.000
   2   3p3/2 -1/2  -2   4      -1.63317171        -1011.285    -0.310
   2   3p1/2 -1/2   1   5      -1.68084531        -5163.138     0.309
   2   3p3/2  1/2  -2   4      -1.63275040          967.487     0.356
   2   3p1/2  1/2   1   4      -1.68126713         5206.997    -0.356
   2   3p3/2  3/2  -2   3      -1.63233629         2965.613     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.086
                                      (S)             2.102
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001072

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02667491     -2023732.878    -0.991
   3   1s1/2  1/2  -1   2    -392.02665920      2023733.112     0.991
                                                      0.234    -0.000

   3   2s1/2 -1/2  -1   7     -42.98289759      -180153.540    -0.998
   3   2s1/2  1/2  -1   3     -42.98139408       180161.777     0.998
                                                      8.238    -0.000

   3   2p3/2 -3/2  -2   9     -35.58679242       -30275.347    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639621       -10111.371    -0.331
   3   2p1/2 -1/2   1   5     -36.10629704       -52994.733     0.330
   3   2p3/2  1/2  -2   3     -35.58600058        10072.787     0.335
   3   2p1/2  1/2   1   3     -36.10668450        53031.906    -0.334
   3   2p3/2  3/2  -2   3     -35.58560555        30276.740     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93140353       -25386.712    -1.000
   3   3s1/2  1/2  -1   3      -3.92748659        25384.190     1.000
                                                     -2.522     0.000

   3   3p3/2 -3/2  -2  14      -2.01391366        -3598.873    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258037        -1268.546    -0.276
   3   3p1/2 -1/2   1   5      -2.07282388        -6251.714     0.276
   3   3p3/2  1/2  -2   4      -2.01130376         1141.994     0.387
   3   3p1/2  1/2   1   4      -2.07410420         6378.840    -0.387
   3   3p3/2  3/2  -2   3      -2.01007719         3598.286     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.917
                                      (S)             5.950
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001211

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20208995     -2312158.421    -0.990
   4   1s1/2  1/2  -1   2    -430.20206438      2312158.839     0.990
                                                      0.418    -0.000

   4   2s1/2 -1/2  -1   7     -48.04908363      -209101.761    -0.998
   4   2s1/2  1/2  -1   3     -48.04673111       209114.787     0.998
                                                     13.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.10341076       -35185.220    -0.998
   4   2p3/2 -1/2  -2   3     -40.10279359       -11757.578    -0.330
   4   2p1/2 -1/2   1   5     -40.73577504       -61855.034     0.329
   4   2p3/2  1/2  -2   3     -40.10217760        11700.215     0.335
   4   2p1/2  1/2   1   3     -40.73637754        61910.166    -0.334
   4   2p3/2  3/2  -2   3     -40.10156277        35187.419     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49049432       -29941.396    -1.000
   4   3s1/2  1/2  -1   3      -4.48495238        29935.881     1.000
                                                     -5.515     0.000

   4   3p3/2 -3/2  -2  14      -2.38348992        -4284.692    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160555        -1521.659    -0.268
   4   3p1/2 -1/2   1   5      -2.45667659        -7467.504     0.268
   4   3p3/2  1/2  -2   4      -2.37981168         1351.788     0.394
   4   3p1/2  1/2   1   4      -2.45847838         7638.610    -0.393
   4   3p3/2  3/2  -2   3      -2.37809644         4283.454     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      7.893
                                      (S)             7.929
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000680

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514536      -345275.686    -0.997
   5   1s1/2  1/2  -1   2    -109.41515317       345275.707     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77160265       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77160626        23352.248     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98256921        -3547.497    -1.000
   5   2p3/2 -1/2  -2   4      -3.98257028        -1182.401    -0.333
   5   2p1/2 -1/2   1   6      -4.01492921        -6011.367     0.333
   5   2p3/2  1/2  -2   3      -3.98257136         1182.599     0.333
   5   2p1/2  1/2   1   3      -4.01492811         6011.163    -0.333
   5   2p3/2  3/2  -2   2      -3.98257244         3547.503     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64992140     -1761353.415    -0.992
   6   1s1/2  1/2  -1   2    -355.64990875      1761353.479     0.992
                                                      0.064    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296164      -154128.361    -0.999
   6   2s1/2  1/2  -1   3     -38.16289017       154128.695     0.999
                                                      0.333    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555528       -25845.777    -0.998
   6   2p3/2 -1/2  -2   3     -31.29553466        -8616.325    -0.333
   6   2p1/2 -1/2   1   5     -31.71850178       -45065.890     0.332
   6   2p3/2  1/2  -2   3     -31.29551405         8614.212     0.333
   6   2p1/2  1/2   1   3     -31.71852211        45067.947    -0.332
   6   2p3/2  3/2  -2   2     -31.29549343        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39342013       -21261.000    -1.000
   6   3s1/2  1/2  -1   3      -3.39319622        21261.051     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65941362        -2975.533    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933638         -995.871    -0.329
   6   3p1/2 -1/2   1   5      -1.70754272        -5198.764     0.329
   6   3p3/2  1/2  -2   3      -1.65925937          987.883     0.337
   6   3p1/2  1/2   1   3      -1.70761958         5206.720    -0.337
   6   3p3/2  3/2  -2   3      -1.65918262         2975.562     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.445
                                      (S)             0.449
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000316

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05740254     -2023733.476    -0.991
   7   1s1/2  1/2  -1   2    -392.05739647      2023733.535     0.991
                                                      0.059    -0.000

   7   2s1/2 -1/2  -1   7     -43.01358904      -180157.430    -0.998
   7   2s1/2  1/2  -1   3     -43.01340007       180158.466     0.998
                                                      1.036    -0.000

   7   2p3/2 -3/2  -2   9     -35.61754225       -30275.840    -0.998
   7   2p3/2 -1/2  -2   3     -35.61749190       -10094.432    -0.332
   7   2p1/2 -1/2   1   5     -36.13773054       -53010.794     0.332
   7   2p3/2  1/2  -2   3     -35.61744156        10089.522     0.333
   7   2p1/2  1/2   1   3     -36.13777987        53015.529    -0.332
   7   2p3/2  3/2  -2   2     -35.61739123        30276.013     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.95603512       -25417.573    -1.000
   7   3s1/2  1/2  -1   3      -3.95553416        25417.257     1.000
                                                     -0.317     0.000

   7   3p3/2 -3/2  -2  14      -2.03704268        -3606.419    -1.000
   7   3p3/2 -1/2  -2   4      -2.03687677        -1210.373    -0.326
   7   3p1/2 -1/2   1   5      -2.09828942        -6326.027     0.326
   7   3p3/2  1/2  -2   3      -2.03671176         1194.078     0.340
   7   3p1/2  1/2   1   3      -2.09845481         6342.377    -0.340
   7   3p3/2  3/2  -2   3      -2.03654762         3606.361     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.775
                                      (S)             0.778
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000186

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22082336     -2312163.064    -0.990
   8   1s1/2  1/2  -1   2    -430.22086487      2312161.713     0.990
                                                     -1.351     0.000

   8   2s1/2 -1/2  -1   7     -48.06116638      -209133.148    -0.998
   8   2s1/2  1/2  -1   3     -48.06942689       209087.173     0.998
                                                    -45.975     0.000

   8   2p3/2 -3/2  -2   9     -40.11674535       -35190.686    -0.998
   8   2p3/2 -1/2  -2   4     -40.11888814       -11630.006    -0.342
   8   2p1/2 -1/2   1   5     -40.75464843       -61978.564     0.341
   8   2p3/2  1/2  -2   3     -40.12104512        11830.879     0.324
   8   2p1/2  1/2   1   3     -40.75253917        61785.573    -0.323
   8   2p3/2  3/2  -2   3     -40.12321659        35182.921     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49365017       -29943.983    -1.000
   8   3s1/2  1/2  -1   3      -4.51301231        29964.009     1.000
                                                     20.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.38617618        -4285.970    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150780        -1229.761    -0.523
   8   3p1/2 -1/2   1   5      -2.47646656        -7770.699     0.523
   8   3p3/2  1/2  -2   4      -2.39761668         1834.254     0.093
   8   3p1/2  1/2   1   4      -2.47032884         7161.678    -0.092
   8   3p3/2  3/2  -2   3      -2.40499160         4290.499     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.181
                                      (S)           -27.300
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001730


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340632203
                  INT       -0.0340632203     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002177126
                  INT       -0.0002177126     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078802
                  INT        0.0000078802     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122527658
                  INT       -0.0122527658     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023666998
                  INT       -0.0023666998     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000945102
                  INT       -0.0000945102     RAT   1.0000000000
 IT   3  charge   DNS        0.0100311968
                  INT        0.0100311968     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051054514
                  INT       -0.0051054514     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000866745
                  INT        0.0000866745     RAT   1.0000000000
 IT   4  charge   DNS        0.0164394196
                  INT        0.0164394196     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043473785
                  INT       -0.0043473785     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000074925
                  INT       -0.0000074925     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338674319
                  INT       -0.0338674319     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003867634
                  INT       -0.0003867634     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000008593
                  INT        0.0000008593     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560775274
                  INT       -0.0560775274     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012757935
                  INT       -0.0012757935     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020420
                  INT        0.0000020420     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557108973
                  INT       -0.0557108973     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005710919
                  INT       -0.0005710919     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001036828
                  INT       -0.0001036828     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441527221
                  INT       -0.0441527221     RAT   1.0000000000
 IT   8  spin     DNS        0.0069601213
                  INT        0.0069601213     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007038265
                  INT       -0.0007038265     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000580730
 <SCF>:     TOTDOSEF    27.3253603940  TOTDOSEFX   27.3253603940

 <CHRDNS>:  TOTNOS       9.0000580730  DQ           0.0000580730
 <CHRDNS>:  TOTDOS      27.3253603940  TOTDOSX     27.3253603940


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005807 els.
 E_F CORRECTION     -0.00000213
 NEW FERMI ENERGY    0.70087634


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.68 s      0.01
  p    1.3749   1.5323    0.0372  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0551   0.0010  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3600   0.0596    0.0119   0.0007  -0.00027  0.00001   -0.01
 sum   3.1785   2.9604    0.1070  -0.0000  -0.00106 -0.00002    -1.70 v+c   -1.69
 E_band         1.28621900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.76 s      2.10
  p    2.3253   0.6544   -0.0044  -0.0015   0.00000 -0.00005    -0.05 ns    -0.02
  d   17.5260   2.6100   -0.9683  -0.0205   0.05518 -0.00028     0.00 cor    2.09
  f    0.3588   0.0666    0.0113   0.0006  -0.00014  0.00002   -0.01
 sum  20.3393   3.8942   -0.9588  -0.0221   0.05504 -0.00031    -3.82 v+c   -1.73
 E_band         2.23376738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.34 s      5.95
  p    2.1416   0.7211    0.0089  -0.0022   0.00013 -0.00004    -0.02 ns    -0.03
  d   15.9943   3.5947   -0.2669  -0.0607   0.01520  0.00088     0.45 cor    5.92
  f    0.3473   0.0633    0.0110   0.0006  -0.00015  0.00002   -0.01
 sum  18.6080   4.9860   -0.2442  -0.0635   0.01517  0.00086    -5.92 v+c    0.00
 E_band         2.88157234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0028  -0.0013  -0.00000  0.00000    -7.36 s      7.93
  p    2.0724   0.7643    0.0139  -0.0024   0.00018 -0.00004    -0.01 ns    -0.04
  d   13.6345   4.5968    0.2945  -0.0836  -0.00755  0.00073     0.62 cor    7.89
  f    0.3356   0.0605    0.0108   0.0006  -0.00015  0.00002   -0.01
 sum  16.1666   6.0630    0.3220  -0.0866  -0.00751  0.00071    -6.75 v+c    1.14
 E_band         3.50847384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0122   0.0004  -0.00000 -0.00000     1.37 s      0.05
  p    1.3071   1.5378    0.0353  -0.0005  -0.00046  0.00001     0.01 ns     0.00
  d    1.7662   0.3787   -0.0111  -0.0020   0.00115 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00003 -0.00001    0.01
 sum   3.6131   3.0176    0.0369  -0.0026   0.00071 -0.00001     1.40 v+c    1.45
 E_band         1.25941505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0094  -0.0002  -0.00000  0.00000    -0.88 s      0.45
  p    1.6878   0.7343    0.0225  -0.0017  -0.00067  0.00001     0.02 ns    -0.00
  d   10.6901   2.5892    0.3466  -0.0035  -0.01581  0.00002     0.02 cor    0.45
  f    0.3240   0.0693    0.0013  -0.0005   0.00003 -0.00001    0.01
 sum  12.8984   3.9425    0.3797  -0.0060  -0.01645  0.00003    -0.83 v+c   -0.39
 E_band         2.15489561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0097  -0.0002  -0.00000  0.00000    -0.79 s      0.78
  p    1.6158   0.7912    0.0255  -0.0017  -0.00067  0.00001     0.02 ns    -0.00
  d   15.9025   3.5850    0.6112   0.0011  -0.02295 -0.00031    -0.09 cor    0.77
  f    0.3110   0.0663    0.0010  -0.0005   0.00003 -0.00001    0.01
 sum  18.0299   5.0325    0.6474  -0.0013  -0.02359 -0.00031    -0.85 v+c   -0.08
 E_band         2.79606711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0099   0.0026  -0.00000 -0.00000    15.39 s    -27.30
  p    1.6083   0.8218    0.0228   0.0026  -0.00062 -0.00002    -0.06 ns     0.12
  d   21.5509   4.6088    1.3078   0.2756   0.08095 -0.00434    -2.84 cor  -27.18
  f    0.2986   0.0633    0.0013  -0.0004   0.00003 -0.00000   -0.00
 sum  23.6649   6.1123    1.3418   0.2804   0.08037 -0.00436    12.49 v+c  -14.69
 E_band         3.44796049 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3254   9.0000             0.0226           -0.00072
 E_band         4.87962457 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960426192765899     
 <SCF>:   QEL    21.894241306890471     
 <SCF>:   QEL    22.985995590783482     
 <SCF>:   QEL    24.062953600142681     
 <SCF>:   QEL    13.017567855404680     
 <SCF>:   QEL    21.942468588442260     
 <SCF>:   QEL    23.032527174234044     
 <SCF>:   QEL    24.112269949862917     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89424  -0.10576   0.00000    1  -0.00958   0.00671
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00958   0.00671
       4   721  24  24.06295   0.06295   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03253   0.03253  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11227   0.11227  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456173

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  2.2065D-04     B =  1.6574D-04
     rms-error for type  2:  V =  9.7432D-04     B =  6.4140D-04
     rms-error for type  3:  V =  7.1737D-05     B =  3.0738D-04
     rms-error for type  4:  V =  8.3434D-05     B =  5.4702D-04
     rms-error for type  5:  V =  2.7392D-04     B =  5.0490D-05
     rms-error for type  6:  V =  4.4275D-05     B =  2.6030D-04
     rms-error for type  7:  V =  4.6150D-04     B =  1.7648D-03
     rms-error for type  8:  V =  9.1021D-04     B =  3.5605D-04
     iter.  36     average:  V =  9.7432D-04     B =  1.7648D-03

     execution time for last iteration        14.192 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  36 ERR 0.974E-03 0.176E-02 EF  0.70088 -0.00000 D  27.325 M   0.0226  -0.0007
     ETOT      -3090.30456173    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750400     2     4    core     -
          Al     1  13   2  p  1/2      -3.993466
          Al     1  13   2  p  3/2      -3.961146     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616269     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126755     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682620
          Ti     2  22   2  p  3/2     -31.259619     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681050
          Ti     2  22   3  p  3/2      -1.632970     6    18    core     -

          V      3  23   1  s  1/2    -392.026655     2     2    core     -
          V      3  23   2  s  1/2     -42.982142     2     4    core     -
          V      3  23   2  p  1/2     -36.106485
          V      3  23   2  p  3/2     -35.586194     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202035     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047886     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736051
          Cr     4  24   2  p  3/2     -40.102463     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457493
          Cr     4  24   3  p  3/2      -2.380793     6    18    core     -

          Al     5  13   1  s  1/2    -109.415146     2     2    core     -
          Al     5  13   2  s  1/2      -6.771606     2     4    core     -
          Al     5  13   2  p  1/2      -4.014930
          Al     5  13   2  p  3/2      -3.982572     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649908     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162926     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718511
          Ti     6  22   2  p  3/2     -31.295524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659300     6    18    core     -

          V      7  23   1  s  1/2    -392.057387     2     2    core     -
          V      7  23   2  s  1/2     -43.013491     2     4    core     -
          V      7  23   2  p  1/2     -36.137751
          V      7  23   2  p  3/2     -35.617462     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220805     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065278     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753558
          Cr     8  24   2  p  3/2     -40.119960     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503332     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472376
          Cr     8  24   3  p  3/2      -2.395584     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630470      -345271.178    -0.997
   1   1s1/2  1/2  -1   2    -109.38628581       345271.197     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75041063       -23336.160    -1.000
   1   2s1/2  1/2  -1   3      -6.75039010        23336.148     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96115839        -3543.652    -1.000
   1   2p3/2 -1/2  -2   3      -3.96115025        -1181.964    -0.333
   1   2p1/2 -1/2   1   5      -3.99346222        -6004.066     0.332
   1   2p3/2  1/2  -2   3      -3.96114212         1180.472     0.334
   1   2p1/2  1/2   1   3      -3.99347035         6005.558    -0.334
   1   2p3/2  3/2  -2   3      -3.96113399         3543.653     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61627479     -1761355.462    -0.992
   2   1s1/2  1/2  -1   2    -355.61626227      1761355.539     0.992
                                                      0.077    -0.000

   2   2s1/2 -1/2  -1   8     -38.12697013      -154128.731    -0.999
   2   2s1/2  1/2  -1   3     -38.12654018       154131.026     0.999
                                                      2.295    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979091       -25846.283    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967597        -8621.380    -0.332
   2   2p1/2 -1/2   1   5     -31.68256330       -45062.430     0.331
   2   2p3/2  1/2  -2   3     -31.25956108         8609.619     0.333
   2   2p1/2  1/2   1   3     -31.68267602        45073.797    -0.333
   2   2p3/2  3/2  -2   3     -31.25944626        25846.671     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36537468       -21218.506    -1.000
   2   3s1/2  1/2  -1   3      -3.36410589        21218.223     1.000
                                                     -0.282     0.000

   2   3p3/2 -3/2  -2  14      -1.63359867        -2965.686    -1.000
   2   3p3/2 -1/2  -2   4      -1.63317204        -1011.164    -0.310
   2   3p1/2 -1/2   1   5      -1.68084769        -5163.262     0.310
   2   3p3/2  1/2  -2   4      -1.63275292          967.592     0.356
   2   3p1/2  1/2   1   4      -1.68126733         5206.894    -0.356
   2   3p3/2  3/2  -2   3      -1.63234092         2965.613     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.074
                                      (S)             2.090
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001063

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02666232     -2023732.866    -0.991
   3   1s1/2  1/2  -1   2    -392.02664680      2023733.100     0.991
                                                      0.233    -0.000

   3   2s1/2 -1/2  -1   7     -42.98289374      -180153.521    -0.998
   3   2s1/2  1/2  -1   3     -42.98139030       180161.759     0.998
                                                      8.238    -0.000

   3   2p3/2 -3/2  -2   9     -35.58678755       -30275.343    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639138       -10111.367    -0.331
   3   2p1/2 -1/2   1   5     -36.10629217       -52994.728     0.330
   3   2p3/2  1/2  -2   3     -35.58599580        10072.788     0.335
   3   2p1/2  1/2   1   3     -36.10667959        53031.897    -0.334
   3   2p3/2  3/2  -2   3     -35.58560081        30276.736     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93140441       -25386.714    -1.000
   3   3s1/2  1/2  -1   3      -3.92748794        25384.190     1.000
                                                     -2.524     0.000

   3   3p3/2 -3/2  -2  14      -2.01391429        -3598.874    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258121        -1268.535    -0.276
   3   3p1/2 -1/2   1   5      -2.07282489        -6251.726     0.276
   3   3p3/2  1/2  -2   4      -2.01130480         1142.002     0.387
   3   3p1/2  1/2   1   4      -2.07410502         6378.833    -0.387
   3   3p3/2  3/2  -2   3      -2.01007842         3598.286     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.915
                                      (S)             5.948
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001209

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20204815     -2312158.388    -0.990
   4   1s1/2  1/2  -1   2    -430.20202249      2312158.818     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.04910179      -209101.488    -0.998
   4   2s1/2  1/2  -1   3     -48.04667027       209114.958     0.998
                                                     13.470    -0.000

   4   2p3/2 -3/2  -2   9     -40.10341771       -35185.172    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277988       -11758.541    -0.330
   4   2p1/2 -1/2   1   5     -40.73574091       -61854.086     0.329
   4   2p3/2  1/2  -2   3     -40.10214331        11699.261     0.335
   4   2p1/2  1/2   1   3     -40.73636354        61911.059    -0.334
   4   2p3/2  3/2  -2   3     -40.10150798        35187.445     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49058611       -29941.470    -1.000
   4   3s1/2  1/2  -1   3      -4.48485976        29935.750     1.000
                                                     -5.720     0.000

   4   3p3/2 -3/2  -2  14      -2.38357921        -4284.710    -1.000
   4   3p3/2 -1/2  -2   4      -2.38162936        -1525.069    -0.266
   4   3p1/2 -1/2   1   5      -2.45665238        -7464.060     0.266
   4   3p3/2  1/2  -2   4      -2.37977633         1349.544     0.395
   4   3p1/2  1/2   1   4      -2.45851364         7640.866    -0.395
   4   3p3/2  3/2  -2   3      -2.37800700         4283.426     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.142
                                      (S)             8.179
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514205      -345275.680    -0.997
   5   1s1/2  1/2  -1   2    -109.41515048       345275.701     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77160338       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77160769        23352.249     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98256976        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98257113        -1182.375    -0.333
   5   2p1/2 -1/2   1   5      -4.01493033        -6011.393     0.333
   5   2p3/2  1/2  -2   3      -3.98257249         1182.625     0.333
   5   2p1/2  1/2   1   3      -4.01492895         6011.136    -0.333
   5   2p3/2  3/2  -2   2      -3.98257385         3547.503     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64991407     -1761353.404    -0.992
   6   1s1/2  1/2  -1   2    -355.64990139      1761353.468     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295797      -154128.369    -0.999
   6   2s1/2  1/2  -1   2     -38.16289383       154128.661     0.999
                                                      0.293    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555162       -25845.778    -0.998
   6   2p3/2 -1/2  -2   3     -31.29553293        -8616.225    -0.333
   6   2p1/2 -1/2   1   5     -31.71850189       -45065.979     0.332
   6   2p3/2  1/2  -2   3     -31.29551423         8614.310     0.333
   6   2p1/2  1/2   1   3     -31.71852034        45067.847    -0.332
   6   2p3/2  3/2  -2   2     -31.29549554        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39341140       -21261.003    -1.000
   6   3s1/2  1/2  -1   3      -3.39320913        21261.060     1.000
                                                      0.057    -0.000

   6   3p3/2 -3/2  -2  15      -1.65940477        -2975.534    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933469         -995.496    -0.329
   6   3p1/2 -1/2   1   5      -1.70754811        -5199.142     0.329
   6   3p3/2  1/2  -2   3      -1.65926482          988.249     0.337
   6   3p1/2  1/2   1   3      -1.70761782         5206.356    -0.337
   6   3p3/2  3/2  -2   3      -1.65919515         2975.564     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.410
                                      (S)             0.413
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000302

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05739048     -2023733.466    -0.991
   7   1s1/2  1/2  -1   2    -392.05738450      2023733.520     0.991
                                                      0.055    -0.000

   7   2s1/2 -1/2  -1   7     -43.01356881      -180157.505    -0.998
   7   2s1/2  1/2  -1   3     -43.01341320       180158.356     0.998
                                                      0.852    -0.000

   7   2p3/2 -3/2  -2   9     -35.61752463       -30275.852    -0.998
   7   2p3/2 -1/2  -2   3     -35.61748303       -10094.004    -0.333
   7   2p1/2 -1/2   1   5     -36.13773024       -53011.199     0.332
   7   2p3/2  1/2  -2   3     -35.61744144        10089.946     0.333
   7   2p1/2  1/2   1   3     -36.13777101        53015.112    -0.332
   7   2p3/2  3/2  -2   2     -35.61739985        30275.994     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.95599295       -25417.545    -1.000
   7   3s1/2  1/2  -1   3      -3.95557841        25417.288     1.000
                                                     -0.257     0.000

   7   3p3/2 -3/2  -2  14      -2.03700133        -3606.412    -1.000
   7   3p3/2 -1/2  -2   4      -2.03686386        -1208.952    -0.327
   7   3p1/2 -1/2   1   5      -2.09830417        -6327.455     0.327
   7   3p3/2  1/2  -2   3      -2.03672701         1195.439     0.339
   7   3p1/2  1/2   1   3      -2.09844131         6341.010    -0.339
   7   3p3/2  3/2  -2   3      -2.03659076         3606.369     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.646
                                      (S)             0.649
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000165

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22078425     -2312163.035    -0.990
   8   1s1/2  1/2  -1   2    -430.22082586      2312161.687     0.990
                                                     -1.348     0.000

   8   2s1/2 -1/2  -1   7     -48.06115743      -209133.044    -0.998
   8   2s1/2  1/2  -1   3     -48.06939898       209087.176     0.998
                                                    -45.868     0.000

   8   2p3/2 -3/2  -2   9     -40.11673174       -35190.666    -0.998
   8   2p3/2 -1/2  -2   4     -40.11886967       -11630.225    -0.342
   8   2p1/2 -1/2   1   5     -40.75462474       -61978.332     0.340
   8   2p3/2  1/2  -2   3     -40.12102172        11830.639     0.324
   8   2p1/2  1/2   1   3     -40.75252029        61785.782    -0.323
   8   2p3/2  3/2  -2   3     -40.12318820        35182.920     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49367285       -29943.989    -1.000
   8   3s1/2  1/2  -1   3      -4.51299101        29963.961     1.000
                                                     19.972    -0.000

   8   3p3/2 -3/2  -2  14      -2.38619828        -4285.972    -1.000
   8   3p3/2 -1/2  -2   4      -2.39151978        -1230.021    -0.523
   8   3p1/2 -1/2   1   5      -2.47645617        -7770.424     0.522
   8   3p3/2  1/2  -2   4      -2.39761557         1833.096     0.093
   8   3p1/2  1/2   1   4      -2.47033162         7162.833    -0.093
   8   3p3/2  3/2  -2   3      -2.40497121         4290.489     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.125
                                      (S)           -27.243
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001727


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340627226
                  INT       -0.0340627226     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002163692
                  INT       -0.0002163692     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078937
                  INT        0.0000078937     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122530113
                  INT       -0.0122530113     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023670397
                  INT       -0.0023670397     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000940704
                  INT       -0.0000940704     RAT   1.0000000000
 IT   3  charge   DNS        0.0100343211
                  INT        0.0100343211     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051189840
                  INT       -0.0051189840     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000873241
                  INT        0.0000873241     RAT   1.0000000000
 IT   4  charge   DNS        0.0164379620
                  INT        0.0164379620     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043513392
                  INT       -0.0043513392     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000088808
                  INT       -0.0000088808     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338670386
                  INT       -0.0338670386     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003863292
                  INT       -0.0003863292     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000010205
                  INT        0.0000010205     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560773748
                  INT       -0.0560773748     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012683252
                  INT       -0.0012683252     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024861
                  INT        0.0000024861     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557090584
                  INT       -0.0557090584     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005412611
                  INT       -0.0005412611     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001050434
                  INT       -0.0001050434     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441502223
                  INT       -0.0441502223     RAT   1.0000000000
 IT   8  spin     DNS        0.0069821291
                  INT        0.0069821291     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007036689
                  INT       -0.0007036689     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000211689
 <SCF>:     TOTDOSEF    27.3255589276  TOTDOSEFX   27.3255589276

 <CHRDNS>:  TOTNOS       9.0000211689  DQ           0.0000211689
 <CHRDNS>:  TOTDOS      27.3255589276  TOTDOSX     27.3255589276


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002117 els.
 E_F CORRECTION     -0.00000077
 NEW FERMI ENERGY    0.70087556


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.69 s      0.01
  p    1.3749   1.5323    0.0374  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0553   0.0010  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3600   0.0596    0.0120   0.0007  -0.00027  0.00001   -0.01
 sum   3.1785   2.9604    0.1075   0.0000  -0.00104 -0.00002    -1.71 v+c   -1.70
 E_band         1.28621671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.73 s      2.09
  p    2.3254   0.6544   -0.0039  -0.0015  -0.00001 -0.00005    -0.05 ns    -0.02
  d   17.5271   2.6100   -0.9725  -0.0204   0.05523 -0.00028     0.00 cor    2.07
  f    0.3588   0.0666    0.0113   0.0006  -0.00014  0.00002   -0.01
 sum  20.3405   3.8942   -0.9624  -0.0220   0.05508 -0.00031    -3.79 v+c   -1.72
 E_band         2.23376469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0028  -0.0011  -0.00000  0.00000    -6.32 s      5.95
  p    2.1417   0.7211    0.0094  -0.0022   0.00012 -0.00004    -0.02 ns    -0.03
  d   15.9948   3.5947   -0.2693  -0.0608   0.01505  0.00089     0.45 cor    5.91
  f    0.3473   0.0633    0.0111   0.0006  -0.00015  0.00002   -0.01
 sum  18.6087   4.9860   -0.2460  -0.0635   0.01502  0.00086    -5.90 v+c    0.02
 E_band         2.88157055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0028  -0.0013  -0.00000  0.00000    -7.49 s      8.18
  p    2.0725   0.7643    0.0144  -0.0024   0.00017 -0.00004    -0.01 ns    -0.04
  d   13.6339   4.5968    0.3025  -0.0854  -0.00827  0.00074     0.64 cor    8.14
  f    0.3356   0.0605    0.0109   0.0006  -0.00014  0.00002   -0.01
 sum  16.1661   6.0630    0.3306  -0.0886  -0.00824  0.00072    -6.87 v+c    1.27
 E_band         3.50846242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0123   0.0004  -0.00000 -0.00000     1.40 s      0.05
  p    1.3072   1.5378    0.0355  -0.0004  -0.00047  0.00001     0.01 ns    -0.00
  d    1.7662   0.3787   -0.0108  -0.0020   0.00118 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0006  -0.0005   0.00004 -0.00001    0.01
 sum   3.6131   3.0176    0.0374  -0.0026   0.00074 -0.00001     1.43 v+c    1.48
 E_band         1.25941189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0095  -0.0002  -0.00000  0.00000    -0.84 s      0.41
  p    1.6879   0.7342    0.0229  -0.0017  -0.00068  0.00001     0.02 ns    -0.00
  d   10.6903   2.5892    0.3499  -0.0033  -0.01600  0.00002     0.02 cor    0.41
  f    0.3240   0.0693    0.0013  -0.0005   0.00004 -0.00001    0.01
 sum  12.8986   3.9425    0.3835  -0.0058  -0.01664  0.00003    -0.79 v+c   -0.38
 E_band         2.15488954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0098  -0.0002  -0.00000  0.00000    -0.69 s      0.65
  p    1.6159   0.7912    0.0259  -0.0016  -0.00068  0.00001     0.02 ns    -0.00
  d   15.9028   3.5850    0.6171   0.0022  -0.02314 -0.00033    -0.10 cor    0.65
  f    0.3110   0.0663    0.0011  -0.0005   0.00003 -0.00001    0.01
 sum  18.0303   5.0325    0.6538  -0.0002  -0.02379 -0.00033    -0.76 v+c   -0.11
 E_band         2.79606047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0100   0.0026  -0.00000 -0.00000    15.39 s    -27.24
  p    1.6084   0.8218    0.0232   0.0026  -0.00062 -0.00002    -0.06 ns     0.12
  d   21.5504   4.6088    1.3087   0.2753   0.08068 -0.00433    -2.84 cor  -27.12
  f    0.2986   0.0633    0.0013  -0.0004   0.00004 -0.00000   -0.00
 sum  23.6646   6.1123    1.3432   0.2801   0.08010 -0.00436    12.49 v+c  -14.63
 E_band         3.44796981 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3256   9.0000             0.0225           -0.00072
 E_band         4.87961717 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960425572507699     
 <SCF>:   QEL    21.894238453410203     
 <SCF>:   QEL    22.985993388588579     
 <SCF>:   QEL    24.062957853137650     
 <SCF>:   QEL    13.017565712333948     
 <SCF>:   QEL    21.942463425842270     
 <SCF>:   QEL    23.032519606598154     
 <SCF>:   QEL    24.112289180337967     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89424  -0.10576  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06296   0.06296   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94246  -0.05754   0.00000    2   0.00958  -0.00671
       7   721  23  23.03252   0.03252   0.00000    2   0.00958  -0.00671
       8   721  24  24.11229   0.11229   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456186

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  2.1817D-04     B =  1.5328D-04
     rms-error for type  2:  V =  1.0338D-03     B =  6.2095D-04
     rms-error for type  3:  V =  1.1245D-04     B =  2.8442D-04
     rms-error for type  4:  V =  6.6507D-05     B =  4.7115D-04
     rms-error for type  5:  V =  2.7688D-04     B =  5.8779D-05
     rms-error for type  6:  V =  5.2665D-05     B =  2.1877D-04
     rms-error for type  7:  V =  3.6770D-04     B =  1.7096D-03
     rms-error for type  8:  V =  6.5399D-04     B =  3.8800D-04
     iter.  37     average:  V =  1.0338D-03     B =  1.7096D-03

     execution time for last iteration        14.182 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  37 ERR 0.103E-02 0.171E-02 EF  0.70088 -0.00000 D  27.326 M   0.0225  -0.0007
     ETOT      -3090.30456186    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386270     2     2    core     -
          Al     1  13   2  s  1/2      -6.750398     2     4    core     -
          Al     1  13   2  p  1/2      -3.993463
          Al     1  13   2  p  3/2      -3.961143     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616211     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126709     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682572
          Ti     2  22   2  p  3/2     -31.259571     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026650     2     2    core     -
          V      3  23   2  s  1/2     -42.982130     2     4    core     -
          V      3  23   2  p  1/2     -36.106473
          V      3  23   2  p  3/2     -35.586182     6    10    core     -
          V      3  23   3  s  1/2      -3.929443     2    12    core     -
          V      3  23   3  p  1/2      -2.073410
          V      3  23   3  p  3/2      -2.011994     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202051     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047885     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736051
          Cr     4  24   2  p  3/2     -40.102463     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415152     2     2    core     -
          Al     5  13   2  s  1/2      -6.771620     2     4    core     -
          Al     5  13   2  p  1/2      -4.014944
          Al     5  13   2  p  3/2      -3.982586     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649876     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718491
          Ti     6  22   2  p  3/2     -31.295504     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659300     6    18    core     -

          V      7  23   1  s  1/2    -392.057376     2     2    core     -
          V      7  23   2  s  1/2     -43.013483     2     4    core     -
          V      7  23   2  p  1/2     -36.137742
          V      7  23   2  p  3/2     -35.617454     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220779     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065255     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753534
          Cr     8  24   2  p  3/2     -40.119936     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503332     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472377
          Cr     8  24   3  p  3/2      -2.395585     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38627977      -345271.159    -0.997
   1   1s1/2  1/2  -1   2    -109.38626091       345271.177     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75040852       -23336.146    -1.000
   1   2s1/2  1/2  -1   3      -6.75038815        23336.133     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96115495        -3543.648    -1.000
   1   2p3/2 -1/2  -2   3      -3.96114690        -1181.954    -0.333
   1   2p1/2 -1/2   1   5      -3.99345892        -6004.068     0.332
   1   2p3/2  1/2  -2   3      -3.96113887         1180.480     0.334
   1   2p1/2  1/2   1   3      -3.99346696         6005.542    -0.334
   1   2p3/2  3/2  -2   3      -3.96113083         3543.649     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61621665     -1761355.454    -0.992
   2   1s1/2  1/2  -1   2    -355.61620463      1761355.528     0.992
                                                      0.074    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692050      -154128.707    -0.999
   2   2s1/2  1/2  -1   3     -38.12649802       154130.963     0.999
                                                      2.256    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974015       -25846.278    -0.998
   2   2p3/2 -1/2  -2   3     -31.25962725        -8621.272    -0.332
   2   2p1/2 -1/2   1   5     -31.68251646       -45062.517     0.331
   2   2p3/2  1/2  -2   3     -31.25951441         8609.721     0.333
   2   2p1/2  1/2   1   3     -31.68262718        45073.682    -0.333
   2   2p3/2  3/2  -2   3     -31.25940163        25846.660     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36535378       -21218.423    -1.000
   2   3s1/2  1/2  -1   3      -3.36410833        21218.137     1.000
                                                     -0.286     0.000

   2   3p3/2 -3/2  -2  14      -1.63358005        -2965.670    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316159        -1010.716    -0.310
   2   3p1/2 -1/2   1   5      -1.68084429        -5163.672     0.310
   2   3p3/2  1/2  -2   4      -1.63275036          967.966     0.356
   2   3p1/2  1/2   1   4      -1.68125605         5206.485    -0.356
   2   3p3/2  3/2  -2   3      -1.63234599         2965.595     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.028
                                      (S)             2.044
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001034

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02665793     -2023732.883    -0.991
   3   1s1/2  1/2  -1   2    -392.02664270      2023733.114     0.991
                                                      0.231    -0.000

   3   2s1/2 -1/2  -1   7     -42.98287978      -180153.533    -0.998
   3   2s1/2  1/2  -1   3     -42.98137928       180161.755     0.998
                                                      8.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.58677449       -30275.346    -0.998
   3   2p3/2 -1/2  -2   3     -35.58637914       -10111.328    -0.331
   3   2p1/2 -1/2   1   5     -36.10628078       -52994.770     0.330
   3   2p3/2  1/2  -2   3     -35.58598437        10072.828     0.335
   3   2p1/2  1/2   1   3     -36.10666740        53031.862    -0.334
   3   2p3/2  3/2  -2   3     -35.58559019        30276.736     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139744       -25386.682    -1.000
   3   3s1/2  1/2  -1   3      -3.92748944        25384.160     1.000
                                                     -2.522     0.000

   3   3p3/2 -3/2  -2  14      -2.01390805        -3598.868    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257809        -1268.364    -0.276
   3   3p1/2 -1/2   1   5      -2.07282406        -6251.884     0.276
   3   3p3/2  1/2  -2   4      -2.01130456         1142.117     0.387
   3   3p1/2  1/2   1   4      -2.07410132         6378.705    -0.387
   3   3p3/2  3/2  -2   3      -2.01008082         3598.279     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.899
                                      (S)             5.931
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001202

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20206409     -2312158.410    -0.990
   4   1s1/2  1/2  -1   2    -430.20203806      2312158.861     0.990
                                                      0.452    -0.000

   4   2s1/2 -1/2  -1   7     -48.04917207      -209101.106    -0.998
   4   2s1/2  1/2  -1   3     -48.04659715       209115.378     0.998
                                                     14.272    -0.000

   4   2p3/2 -3/2  -2   9     -40.10347393       -35185.110    -0.998
   4   2p3/2 -1/2  -2   3     -40.10279856       -11760.299    -0.330
   4   2p1/2 -1/2   1   5     -40.73572305       -61852.409     0.329
   4   2p3/2  1/2  -2   3     -40.10212460        11697.538     0.335
   4   2p1/2  1/2   1   3     -40.73638223        61912.725    -0.334
   4   2p3/2  3/2  -2   3     -40.10145203        35187.519     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49075496       -29941.651    -1.000
   4   3s1/2  1/2  -1   3      -4.48469451        29935.555     1.000
                                                     -6.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38374289        -4284.752    -1.000
   4   3p3/2 -1/2  -2   4      -2.38167396        -1531.297    -0.262
   4   3p1/2 -1/2   1   5      -2.45661118        -7457.787     0.262
   4   3p3/2  1/2  -2   4      -2.37971384         1345.527     0.399
   4   3p1/2  1/2   1   4      -2.45858006         7644.924    -0.399
   4   3p3/2  3/2  -2   3      -2.37784700         4283.382     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.590
                                      (S)             8.629
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000735

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514711      -345275.669    -0.997
   5   1s1/2  1/2  -1   2    -109.41515621       345275.688     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77161789       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77162294        23352.254     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98258373        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98258540        -1182.347    -0.333
   5   2p1/2 -1/2   1   5      -4.01494491        -6011.421     0.333
   5   2p3/2  1/2  -2   3      -3.98258706         1182.653     0.333
   5   2p1/2  1/2   1   3      -4.01494323         6011.109    -0.333
   5   2p3/2  3/2  -2   2      -3.98258873         3547.503     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64988287     -1761353.390    -0.992
   6   1s1/2  1/2  -1   2    -355.64986990      1761353.453     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293205      -154128.379    -0.999
   6   2s1/2  1/2  -1   2     -38.16288345       154128.584     0.999
                                                      0.205    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552572       -25845.778    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551109        -8616.015    -0.333
   6   2p1/2 -1/2   1   5     -31.71848394       -45066.167     0.332
   6   2p3/2  1/2  -2   3     -31.29549645         8614.515     0.333
   6   2p1/2  1/2   1   3     -31.71849841        45067.635    -0.332
   6   2p3/2  3/2  -2   2     -31.29548181        25845.811     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338790       -21260.973    -1.000
   6   3s1/2  1/2  -1   3      -3.39323183        21261.043     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938200        -2975.528    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932723         -994.695    -0.330
   6   3p1/2 -1/2   1   5      -1.70755566        -5199.935     0.330
   6   3p3/2  1/2  -2   3      -1.65927260          989.029     0.336
   6   3p1/2  1/2   1   3      -1.70761012         5205.565    -0.336
   6   3p3/2  3/2  -2   3      -1.65921808         2975.561     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.335
                                      (S)             0.337
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000271

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05737889     -2023733.468    -0.991
   7   1s1/2  1/2  -1   2    -392.05737278      2023733.511     0.991
                                                      0.043    -0.000

   7   2s1/2 -1/2  -1   7     -43.01351250      -180157.760    -0.998
   7   2s1/2  1/2  -1   2     -43.01345413       180158.071     0.998
                                                      0.311    -0.000

   7   2p3/2 -3/2  -2   9     -35.61747817       -30275.895    -0.998
   7   2p3/2 -1/2  -2   4     -35.61746202       -10092.762    -0.333
   7   2p1/2 -1/2   1   5     -36.13773434       -53012.389     0.332
   7   2p3/2  1/2  -2   3     -35.61744586        10091.185     0.333
   7   2p1/2  1/2   1   3     -36.13775020        53013.914    -0.332
   7   2p3/2  3/2  -2   2     -35.61742971        30275.945     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.95586783       -25417.450    -1.000
   7   3s1/2  1/2  -1   3      -3.95570511        25417.372     1.000
                                                     -0.078     0.000

   7   3p3/2 -3/2  -2  14      -2.03687902        -3606.390    -1.000
   7   3p3/2 -1/2  -2   4      -2.03682409        -1204.846    -0.331
   7   3p1/2 -1/2   1   5      -2.09834552        -6331.579     0.331
   7   3p3/2  1/2  -2   3      -2.03676926         1199.434     0.336
   7   3p1/2  1/2   1   3      -2.09840037         6336.992    -0.335
   7   3p3/2  3/2  -2   3      -2.03671453         3606.389     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.275
                                      (S)             0.276
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22075817     -2312163.038    -0.990
   8   1s1/2  1/2  -1   2    -430.22079986      2312161.693     0.990
                                                     -1.345     0.000

   8   2s1/2 -1/2  -1   7     -48.06114201      -209132.973    -0.998
   8   2s1/2  1/2  -1   3     -48.06936933       209087.186     0.998
                                                    -45.786     0.000

   8   2p3/2 -3/2  -2   9     -40.11671375       -35190.655    -0.998
   8   2p3/2 -1/2  -2   4     -40.11884803       -11630.390    -0.342
   8   2p1/2 -1/2   1   5     -40.75459927       -61978.164     0.340
   8   2p3/2  1/2  -2   3     -40.12099639        11830.461     0.324
   8   2p1/2  1/2   1   3     -40.75249843        61785.943    -0.323
   8   2p3/2  3/2  -2   3     -40.12315913        35182.921     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49368912       -29943.984    -1.000
   8   3s1/2  1/2  -1   3      -4.51297534        29963.904     1.000
                                                     19.920    -0.000

   8   3p3/2 -3/2  -2  14      -2.38621408        -4285.972    -1.000
   8   3p3/2 -1/2  -2   4      -2.39152831        -1230.207    -0.522
   8   3p1/2 -1/2   1   5      -2.47644862        -7770.220     0.522
   8   3p3/2  1/2  -2   4      -2.39761471         1832.265     0.094
   8   3p1/2  1/2   1   4      -2.47033353         7163.659    -0.093
   8   3p3/2  3/2  -2   3      -2.40495652         4290.478     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.093
                                      (S)           -27.211
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001725


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340620206
                  INT       -0.0340620206     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002178279
                  INT       -0.0002178279     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000079868
                  INT        0.0000079868     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122530827
                  INT       -0.0122530827     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023593471
                  INT       -0.0023593471     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000951137
                  INT       -0.0000951137     RAT   1.0000000000
 IT   3  charge   DNS        0.0100397299
                  INT        0.0100397299     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051630138
                  INT       -0.0051630138     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000884164
                  INT        0.0000884164     RAT   1.0000000000
 IT   4  charge   DNS        0.0164335524
                  INT        0.0164335524     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043877618
                  INT       -0.0043877618     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000113579
                  INT       -0.0000113579     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338667136
                  INT       -0.0338667136     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003884849
                  INT       -0.0003884849     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000013092
                  INT        0.0000013092     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560775780
                  INT       -0.0560775780     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012685387
                  INT       -0.0012685387     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033600
                  INT        0.0000033600     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557052320
                  INT       -0.0557052320     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004934785
                  INT       -0.0004934785     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001091621
                  INT       -0.0001091621     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441423536
                  INT       -0.0441423536     RAT   1.0000000000
 IT   8  spin     DNS        0.0070186479
                  INT        0.0070186479     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007058851
                  INT       -0.0007058851     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000271500
 <SCF>:     TOTDOSEF    27.3257058756  TOTDOSEFX   27.3257058756

 <CHRDNS>:  TOTNOS       9.0000271500  DQ           0.0000271500
 <CHRDNS>:  TOTDOS      27.3257058756  TOTDOSX     27.3257058756


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002715 els.
 E_F CORRECTION     -0.00000099
 NEW FERMI ENERGY    0.70087457


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.73 s      0.00
  p    1.3749   1.5323    0.0376  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0560   0.0011  -0.00135 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0122   0.0008  -0.00026  0.00001   -0.01
 sum   3.1786   2.9604    0.1086   0.0001  -0.00102 -0.00002    -1.75 v+c   -1.74
 E_band         1.28621322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.69 s      2.04
  p    2.3254   0.6544   -0.0037  -0.0014  -0.00003 -0.00005    -0.05 ns    -0.02
  d   17.5282   2.6100   -0.9877  -0.0202   0.05557 -0.00029    -0.00 cor    2.03
  f    0.3588   0.0666    0.0115   0.0007  -0.00013  0.00002   -0.01
 sum  20.3417   3.8943   -0.9773  -0.0216   0.05542 -0.00032    -3.75 v+c   -1.72
 E_band         2.23377185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.31 s      5.93
  p    2.1418   0.7211    0.0096  -0.0022   0.00010 -0.00004    -0.03 ns    -0.03
  d   15.9949   3.5947   -0.2797  -0.0609   0.01502  0.00089     0.46 cor    5.90
  f    0.3473   0.0633    0.0113   0.0006  -0.00014  0.00002   -0.01
 sum  18.6089   4.9860   -0.2561  -0.0636   0.01498  0.00087    -5.89 v+c    0.01
 E_band         2.88157835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0028  -0.0014  -0.00000  0.00000    -7.76 s      8.63
  p    2.0725   0.7643    0.0147  -0.0025   0.00015 -0.00004    -0.01 ns    -0.04
  d   13.6325   4.5968    0.3142  -0.0891  -0.00953  0.00078     0.67 cor    8.59
  f    0.3356   0.0605    0.0110   0.0006  -0.00013  0.00002   -0.01
 sum  16.1647   6.0630    0.3428  -0.0923  -0.00951  0.00076    -7.12 v+c    1.47
 E_band         3.50844204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0124   0.0004  -0.00000 -0.00000     1.44 s      0.05
  p    1.3072   1.5378    0.0357  -0.0004  -0.00048  0.00001     0.01 ns    -0.00
  d    1.7662   0.3787   -0.0106  -0.0021   0.00123 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0006  -0.0005   0.00005 -0.00001    0.01
 sum   3.6132   3.0176    0.0380  -0.0026   0.00079 -0.00000     1.47 v+c    1.52
 E_band         1.25941172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.77 s      0.34
  p    1.6880   0.7342    0.0233  -0.0017  -0.00069  0.00001     0.02 ns    -0.00
  d   10.6906   2.5892    0.3560  -0.0029  -0.01642  0.00002     0.02 cor    0.33
  f    0.3240   0.0693    0.0013  -0.0005   0.00005 -0.00001    0.01
 sum  12.8989   3.9425    0.3903  -0.0053  -0.01707  0.00003    -0.73 v+c   -0.39
 E_band         2.15488803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0098  -0.0002  -0.00000  0.00000    -0.44 s      0.28
  p    1.6160   0.7912    0.0262  -0.0016  -0.00069  0.00001     0.02 ns    -0.00
  d   15.9037   3.5850    0.6322   0.0050  -0.02365 -0.00039    -0.13 cor    0.27
  f    0.3110   0.0663    0.0011  -0.0005   0.00005 -0.00001    0.01
 sum  18.0312   5.0325    0.6693   0.0027  -0.02430 -0.00038    -0.54 v+c   -0.26
 E_band         2.79605993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0101   0.0026  -0.00000 -0.00000    15.39 s    -27.21
  p    1.6084   0.8218    0.0236   0.0026  -0.00064 -0.00002    -0.06 ns     0.12
  d   21.5502   4.6088    1.3156   0.2754   0.08017 -0.00433    -2.84 cor  -27.09
  f    0.2986   0.0633    0.0013  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6643   6.1123    1.3506   0.2802   0.07957 -0.00436    12.50 v+c  -14.59
 E_band         3.44797413 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3257   9.0000             0.0226           -0.00073
 E_band         4.87961200 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960414996042646     
 <SCF>:   QEL    21.894262390069478     
 <SCF>:   QEL    22.986010856696957     
 <SCF>:   QEL    24.062951530942058     
 <SCF>:   QEL    13.017572749173924     
 <SCF>:   QEL    21.942467933411404     
 <SCF>:   QEL    23.032516662670428     
 <SCF>:   QEL    24.112292348072252     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89426  -0.10574  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98601  -0.01399  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03252   0.03252   0.00000    2   0.00958  -0.00671
       8   721  24  24.11229   0.11229   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456217

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.4152D-04     B =  1.1989D-04
     rms-error for type  2:  V =  5.9621D-04     B =  5.2093D-04
     rms-error for type  3:  V =  2.0354D-04     B =  1.9107D-04
     rms-error for type  4:  V =  9.6142D-05     B =  3.7667D-04
     rms-error for type  5:  V =  3.3500D-04     B =  7.4283D-05
     rms-error for type  6:  V =  5.3616D-05     B =  9.6653D-05
     rms-error for type  7:  V =  2.8952D-04     B =  1.4970D-03
     rms-error for type  8:  V =  6.5698D-04     B =  4.2165D-04
     iter.  38     average:  V =  6.5698D-04     B =  1.4970D-03

     execution time for last iteration        14.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  38 ERR 0.657E-03 0.150E-02 EF  0.70087 -0.00000 D  27.326 M   0.0226  -0.0007
     ETOT      -3090.30456217    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386226     2     2    core     -
          Al     1  13   2  s  1/2      -6.750402     2     4    core     -
          Al     1  13   2  p  1/2      -3.993464
          Al     1  13   2  p  3/2      -3.961144     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616116     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126641     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682500
          Ti     2  22   2  p  3/2     -31.259499     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681038
          Ti     2  22   3  p  3/2      -1.632959     6    18    core     -

          V      3  23   1  s  1/2    -392.026650     2     2    core     -
          V      3  23   2  s  1/2     -42.982120     2     4    core     -
          V      3  23   2  p  1/2     -36.106464
          V      3  23   2  p  3/2     -35.586173     6    10    core     -
          V      3  23   3  s  1/2      -3.929445     2    12    core     -
          V      3  23   3  p  1/2      -2.073411
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202010     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047845     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736010
          Cr     4  24   2  p  3/2     -40.102422     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380796     6    18    core     -

          Al     5  13   1  s  1/2    -109.415145     2     2    core     -
          Al     5  13   2  s  1/2      -6.771639     2     4    core     -
          Al     5  13   2  p  1/2      -4.014962
          Al     5  13   2  p  3/2      -3.982605     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649813     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162879     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718458
          Ti     6  22   2  p  3/2     -31.295471     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393313     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707586
          Ti     6  22   3  p  3/2      -1.659303     6    18    core     -

          V      7  23   1  s  1/2    -392.057339     2     2    core     -
          V      7  23   2  s  1/2     -43.013466     2     4    core     -
          V      7  23   2  p  1/2     -36.137722
          V      7  23   2  p  3/2     -35.617434     6    10    core     -
          V      7  23   3  s  1/2      -3.955789     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220646     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065167     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753438
          Cr     8  24   2  p  3/2     -40.119841     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503327     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472373
          Cr     8  24   3  p  3/2      -2.395581     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623611      -345271.109    -0.997
   1   1s1/2  1/2  -1   2    -109.38621660       345271.122     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75041219       -23336.126    -1.000
   1   2s1/2  1/2  -1   3      -6.75039132        23336.112     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96115655        -3543.642    -1.000
   1   2p3/2 -1/2  -2   3      -3.96114839        -1181.963    -0.333
   1   2p1/2 -1/2   1   5      -3.99346020        -6004.045     0.332
   1   2p3/2  1/2  -2   3      -3.96114023         1180.466     0.334
   1   2p1/2  1/2   1   3      -3.99346837         6005.542    -0.334
   1   2p3/2  3/2  -2   3      -3.96113207         3543.642     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61612126     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.61611030      1761355.498     0.992
                                                      0.066    -0.000

   2   2s1/2 -1/2  -1   8     -38.12684251      -154128.674    -0.999
   2   2s1/2  1/2  -1   3     -38.12643952       154130.827     0.999
                                                      2.153    -0.000

   2   2p3/2 -3/2  -2  10     -31.25966031       -25846.270    -0.998
   2   2p3/2 -1/2  -2   3     -31.25955272        -8620.995    -0.332
   2   2p1/2 -1/2   1   5     -31.68244688       -45062.752     0.331
   2   2p3/2  1/2  -2   3     -31.25944518         8609.986     0.333
   2   2p1/2  1/2   1   3     -31.68255239        45073.392    -0.333
   2   2p3/2  3/2  -2   3     -31.25933769        25846.635     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531556       -21218.307    -1.000
   2   3s1/2  1/2  -1   3      -3.36413105        21218.014     1.000
                                                     -0.294     0.000

   2   3p3/2 -3/2  -2  14      -1.63354471        -2965.647    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314753        -1009.560    -0.311
   2   3p1/2 -1/2   1   5      -1.68084902        -5164.776     0.311
   2   3p3/2  1/2  -2   3      -1.63275688          968.951     0.355
   2   3p1/2  1/2   1   3      -1.68124022         5205.453    -0.354
   2   3p3/2  3/2  -2   3      -1.63237242         2965.569     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.911
                                      (S)             1.925
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000958

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02665745     -2023732.902    -0.991
   3   1s1/2  1/2  -1   2    -392.02664271      2023733.127     0.991
                                                      0.225    -0.000

   3   2s1/2 -1/2  -1   7     -42.98286482      -180153.560    -0.998
   3   2s1/2  1/2  -1   3     -42.98137452       180161.726     0.998
                                                      8.166    -0.000

   3   2p3/2 -3/2  -2   9     -35.58676126       -30275.352    -0.998
   3   2p3/2 -1/2  -2   3     -35.58636867       -10111.194    -0.331
   3   2p1/2 -1/2   1   5     -36.10627306       -52994.904     0.330
   3   2p3/2  1/2  -2   3     -35.58597666        10072.962     0.335
   3   2p1/2  1/2   1   3     -36.10665698        53031.737    -0.334
   3   2p3/2  3/2  -2   3     -35.58558522        30276.734     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93138442       -25386.662    -1.000
   3   3s1/2  1/2  -1   3      -3.92750501        25384.150     1.000
                                                     -2.511     0.000

   3   3p3/2 -3/2  -2  14      -2.01389523        -3598.865    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257567        -1267.802    -0.277
   3   3p1/2 -1/2   1   5      -2.07282953        -6252.440     0.276
   3   3p3/2  1/2  -2   4      -2.01131166         1142.506     0.387
   3   3p1/2  1/2   1   4      -2.07409726         6378.310    -0.386
   3   3p3/2  3/2  -2   3      -2.01009673         3598.277     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.848
                                      (S)             5.880
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20202351     -2312158.406    -0.990
   4   1s1/2  1/2  -1   2    -430.20199659      2312158.899     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.04926916      -209100.291    -0.998
   4   2s1/2  1/2  -1   3     -48.04642175       209116.087     0.998
                                                     15.797    -0.000

   4   2p3/2 -3/2  -2   9     -40.10353993       -35184.974    -0.998
   4   2p3/2 -1/2  -2   3     -40.10279319       -11763.638    -0.330
   4   2p1/2 -1/2   1   5     -40.73564790       -61849.186     0.328
   4   2p3/2  1/2  -2   3     -40.10204817        11694.260     0.336
   4   2p1/2  1/2   1   3     -40.73637655        61915.857    -0.335
   4   2p3/2  3/2  -2   3     -40.10130486        35187.640     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49107249       -29941.959    -1.000
   4   3s1/2  1/2  -1   3      -4.48437854        29935.141     1.000
                                                     -6.818     0.000

   4   3p3/2 -3/2  -2  14      -2.38405095        -4284.824    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175459        -1543.276    -0.255
   4   3p1/2 -1/2   1   5      -2.45653267        -7445.705     0.254
   4   3p3/2  1/2  -2   4      -2.37959182         1338.071     0.405
   4   3p1/2  1/2   1   4      -2.45870524         7652.441    -0.405
   4   3p3/2  3/2  -2   3      -2.37754176         4283.290     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.429
                                      (S)             9.472
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514051      -345275.629    -0.997
   5   1s1/2  1/2  -1   2    -109.41515038       345275.648     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77163643       -23352.238    -1.000
   5   2s1/2  1/2  -1   2      -6.77164229        23352.266     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98260160        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98260361        -1182.315    -0.333
   5   2p1/2 -1/2   1   5      -4.01496347        -6011.454     0.333
   5   2p3/2  1/2  -2   3      -3.98260562         1182.685     0.333
   5   2p1/2  1/2   1   3      -4.01496144         6011.079    -0.333
   5   2p3/2  3/2  -2   2      -3.98260764         3547.504     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64982014     -1761353.345    -0.992
   6   1s1/2  1/2  -1   2    -355.64980633      1761353.406     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16288661      -154128.395    -0.999
   6   2s1/2  1/2  -1   2     -38.16287177       154128.408     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29547995       -25845.777    -0.998
   6   2p3/2 -1/2  -2   4     -31.29547410        -8615.560    -0.333
   6   2p1/2 -1/2   1   5     -31.71845535       -45066.571     0.332
   6   2p3/2  1/2  -2   3     -31.29546825         8614.959     0.333
   6   2p1/2  1/2   1   3     -31.71846121        45067.173    -0.332
   6   2p3/2  3/2  -2   2     -31.29546240        25845.777     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39334059       -21260.941    -1.000
   6   3s1/2  1/2  -1   3      -3.39328518        21261.037     1.000
                                                      0.096    -0.000

   6   3p3/2 -3/2  -2  15      -1.65933540        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65931393         -992.959    -0.332
   6   3p1/2 -1/2   1   5      -1.70757530        -5201.666     0.332
   6   3p3/2  1/2  -2   3      -1.65929249          990.739     0.334
   6   3p1/2  1/2   1   3      -1.70759652         5203.845    -0.334
   6   3p3/2  3/2  -2   3      -1.65927106         2975.561     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.169
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000204

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05734199     -2023733.455    -0.991
   7   1s1/2  1/2  -1   2    -392.05733525      2023733.468     0.991
                                                      0.013    -0.000

   7   2s1/2 -1/2  -1   7     -43.01337727      -180158.363    -0.998
   7   2s1/2  1/2  -1   3     -43.01355514       180157.360     0.998
                                                     -1.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61736594       -30275.995    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741154       -10089.747    -0.333
   7   2p1/2 -1/2   1   5     -36.13774479       -53015.268     0.332
   7   2p3/2  1/2  -2   3     -35.61745716        10094.194     0.332
   7   2p1/2  1/2   1   2     -36.13770019        53010.995    -0.332
   7   2p3/2  3/2  -2   2     -35.61750278        30275.823     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95556479       -25417.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95601384        25417.596     1.000
                                                      0.360    -0.000

   7   3p3/2 -3/2  -2  14      -2.03658239        -3606.341    -1.000
   7   3p3/2 -1/2  -2   4      -2.03672612        -1195.071    -0.339
   7   3p1/2 -1/2   1   5      -2.09844829        -6341.408     0.339
   7   3p3/2  1/2  -2   3      -2.03687053         1209.336     0.327
   7   3p1/2  1/2   1   3      -2.09830327         6327.044    -0.327
   7   3p3/2  3/2  -2   3      -2.03701562         3606.441     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.627
                                      (S)            -0.630
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000040

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22062522     -2312162.998    -0.990
   8   1s1/2  1/2  -1   2    -430.22066701      2312161.653     0.990
                                                     -1.346     0.000

   8   2s1/2 -1/2  -1   7     -48.06105304      -209132.816    -0.998
   8   2s1/2  1/2  -1   3     -48.06928106       209087.030     0.998
                                                    -45.786     0.000

   8   2p3/2 -3/2  -2   9     -40.11661810       -35190.625    -0.998
   8   2p3/2 -1/2  -2   4     -40.11875259       -11630.370    -0.342
   8   2p1/2 -1/2   1   5     -40.75450346       -61978.122     0.340
   8   2p3/2  1/2  -2   3     -40.12090116        11830.461     0.324
   8   2p1/2  1/2   1   3     -40.75240241        61785.882    -0.323
   8   2p3/2  3/2  -2   3     -40.12306411        35182.891     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49368140       -29943.890    -1.000
   8   3s1/2  1/2  -1   3      -4.51297270        29963.770     1.000
                                                     19.880    -0.000

   8   3p3/2 -3/2  -2  14      -2.38620716        -4285.955    -1.000
   8   3p3/2 -1/2  -2   4      -2.39152290        -1230.162    -0.522
   8   3p1/2 -1/2   1   5      -2.47644606        -7770.215     0.522
   8   3p3/2  1/2  -2   4      -2.39761124         1832.429     0.094
   8   3p1/2  1/2   1   4      -2.47032908         7163.452    -0.093
   8   3p3/2  3/2  -2   3      -2.40495591         4290.451     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.133
                                      (S)           -27.252
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001729


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340604388
                  INT       -0.0340604388     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002262670
                  INT       -0.0002262670     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000082593
                  INT        0.0000082593     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122584965
                  INT       -0.0122584965     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023312961
                  INT       -0.0023312961     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000997815
                  INT       -0.0000997815     RAT   1.0000000000
 IT   3  charge   DNS        0.0100492970
                  INT        0.0100492970     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052734913
                  INT       -0.0052734913     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000903548
                  INT        0.0000903548     RAT   1.0000000000
 IT   4  charge   DNS        0.0164231211
                  INT        0.0164231211     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044982410
                  INT       -0.0044982410     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159692
                  INT       -0.0000159692     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338663101
                  INT       -0.0338663101     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003967422
                  INT       -0.0003967422     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018490
                  INT        0.0000018490     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560783489
                  INT       -0.0560783489     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012886026
                  INT       -0.0012886026     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000051113
                  INT        0.0000051113     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556949121
                  INT       -0.0556949121     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004126466
                  INT       -0.0004126466     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001192551
                  INT       -0.0001192551     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441179854
                  INT       -0.0441179854     RAT   1.0000000000
 IT   8  spin     DNS        0.0070813406
                  INT        0.0070813406     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007134526
                  INT       -0.0007134526     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000842632
 <SCF>:     TOTDOSEF    27.3269546686  TOTDOSEFX   27.3269546686

 <CHRDNS>:  TOTNOS       9.0000842632  DQ           0.0000842632
 <CHRDNS>:  TOTDOS      27.3269546686  TOTDOSX     27.3269546686


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00008426 els.
 E_F CORRECTION     -0.00000308
 NEW FERMI ENERGY    0.70087149


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.84 s     -0.00
  p    1.3750   1.5323    0.0378  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3444   0.3159    0.0577   0.0011  -0.00132 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0126   0.0008  -0.00024  0.00001   -0.01
 sum   3.1788   2.9604    0.1109   0.0002  -0.00097 -0.00002    -1.87 v+c   -1.87
 E_band         1.28620825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.61 s      1.93
  p    2.3257   0.6544   -0.0045  -0.0013  -0.00007 -0.00005    -0.06 ns    -0.01
  d   17.5308   2.6100   -1.0270  -0.0195   0.05660 -0.00032    -0.01 cor    1.91
  f    0.3588   0.0666    0.0119   0.0007  -0.00010  0.00002   -0.01
 sum  20.3446   3.8943   -1.0171  -0.0208   0.05643 -0.00035    -3.69 v+c   -1.78
 E_band         2.23378339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.32 s      5.88
  p    2.1420   0.7210    0.0090  -0.0021   0.00006 -0.00004    -0.03 ns    -0.03
  d   15.9960   3.5947   -0.3088  -0.0612   0.01532  0.00089     0.46 cor    5.85
  f    0.3473   0.0633    0.0117   0.0007  -0.00011  0.00002   -0.01
 sum  18.6102   4.9860   -0.2854  -0.0638   0.01527  0.00087    -5.90 v+c   -0.05
 E_band         2.88158236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0028  -0.0014  -0.00000  0.00000    -8.31 s      9.47
  p    2.0727   0.7643    0.0145  -0.0025   0.00011 -0.00004    -0.01 ns    -0.04
  d   13.6297   4.5968    0.3320  -0.0963  -0.01184  0.00084     0.72 cor    9.43
  f    0.3356   0.0605    0.0114   0.0007  -0.00011  0.00002   -0.01
 sum  16.1622   6.0629    0.3606  -0.0995  -0.01183  0.00082    -7.62 v+c    1.81
 E_band         3.50839158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0127   0.0004  -0.00000 -0.00000     1.49 s      0.05
  p    1.3073   1.5378    0.0360  -0.0004  -0.00051  0.00001     0.01 ns    -0.00
  d    1.7663   0.3787   -0.0108  -0.0021   0.00132 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6134   3.0176    0.0385  -0.0026   0.00087 -0.00000     1.52 v+c    1.57
 E_band         1.25940480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.66 s      0.17
  p    1.6882   0.7342    0.0235  -0.0017  -0.00073  0.00001     0.02 ns    -0.00
  d   10.6915   2.5892    0.3680  -0.0021  -0.01736  0.00002     0.01 cor    0.17
  f    0.3240   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9001   3.9425    0.4026  -0.0045  -0.01801  0.00003    -0.61 v+c   -0.44
 E_band         2.15488142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0101  -0.0001  -0.00000 -0.00000     0.14 s     -0.63
  p    1.6162   0.7912    0.0263  -0.0014  -0.00073  0.00001     0.02 ns     0.00
  d   15.9063   3.5850    0.6668   0.0116  -0.02483 -0.00053    -0.19 cor   -0.63
  f    0.3110   0.0663    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  18.0340   5.0325    0.7042   0.0096  -0.02549 -0.00052    -0.03 v+c   -0.65
 E_band         2.79605528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0103   0.0026  -0.00000 -0.00000    15.44 s    -27.25
  p    1.6086   0.8218    0.0238   0.0026  -0.00068 -0.00002    -0.06 ns     0.12
  d   21.5503   4.6089    1.3357   0.2764   0.07913 -0.00436    -2.85 cor  -27.13
  f    0.2986   0.0633    0.0013  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6647   6.1123    1.3711   0.2812   0.07852 -0.00439    12.53 v+c  -14.60
 E_band         3.44797468 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3270   9.0000             0.0233           -0.00076
 E_band         4.87959279 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960410120264244     
 <SCF>:   QEL    21.894308647709643     
 <SCF>:   QEL    22.986020733614374     
 <SCF>:   QEL    24.062932382719818     
 <SCF>:   QEL    13.017574113384333     
 <SCF>:   QEL    21.942473694052385     
 <SCF>:   QEL    23.032505216522139     
 <SCF>:   QEL    24.112310339206307     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00958   0.00671
       2   721  22  21.89431  -0.10569  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98602  -0.01398   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456280

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.8946D-04     B =  8.1758D-05
     rms-error for type  2:  V =  2.3461D-04     B =  2.4651D-04
     rms-error for type  3:  V =  3.2203D-04     B =  1.3039D-04
     rms-error for type  4:  V =  2.4934D-04     B =  3.0704D-04
     rms-error for type  5:  V =  4.1934D-04     B =  1.1646D-04
     rms-error for type  6:  V =  1.3245D-04     B =  2.0937D-04
     rms-error for type  7:  V =  6.4587D-05     B =  9.3410D-04
     rms-error for type  8:  V =  4.0443D-04     B =  4.4970D-04
     iter.  39     average:  V =  4.1934D-04     B =  9.3410D-04

     execution time for last iteration        14.189 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  39 ERR 0.419E-03 0.934E-03 EF  0.70087 -0.00000 D  27.327 M   0.0233  -0.0008
     ETOT      -3090.30456280    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386225     2     2    core     -
          Al     1  13   2  s  1/2      -6.750413     2     4    core     -
          Al     1  13   2  p  1/2      -3.993475
          Al     1  13   2  p  3/2      -3.961155     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616122     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126641     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682501
          Ti     2  22   2  p  3/2     -31.259500     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681040
          Ti     2  22   3  p  3/2      -1.632960     6    18    core     -

          V      3  23   1  s  1/2    -392.026671     2     2    core     -
          V      3  23   2  s  1/2     -42.982130     2     4    core     -
          V      3  23   2  p  1/2     -36.106476
          V      3  23   2  p  3/2     -35.586184     6    10    core     -
          V      3  23   3  s  1/2      -3.929448     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201991     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047824     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735988
          Cr     4  24   2  p  3/2     -40.102400     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380797     6    18    core     -

          Al     5  13   1  s  1/2    -109.415146     2     2    core     -
          Al     5  13   2  s  1/2      -6.771653     2     4    core     -
          Al     5  13   2  p  1/2      -4.014975
          Al     5  13   2  p  3/2      -3.982617     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649807     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162877     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718456
          Ti     6  22   2  p  3/2     -31.295469     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707588
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.057334     2     2    core     -
          V      7  23   2  s  1/2     -43.013463     2     4    core     -
          V      7  23   2  p  1/2     -36.137719
          V      7  23   2  p  3/2     -35.617431     6    10    core     -
          V      7  23   3  s  1/2      -3.955791     2    12    core     -
          V      7  23   3  p  1/2      -2.098376
          V      7  23   3  p  3/2      -2.036800     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220605     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065132     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753402
          Cr     8  24   2  p  3/2     -40.119805     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503325     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472372
          Cr     8  24   3  p  3/2      -2.395580     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623438      -345271.102    -0.997
   1   1s1/2  1/2  -1   2    -109.38621467       345271.115     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75042378       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75040274        23336.106     1.000
                                                     -0.015     0.000

   1   2p3/2 -3/2  -2  18      -3.96116702        -3543.640    -1.000
   1   2p3/2 -1/2  -2   3      -3.96115881        -1181.967    -0.333
   1   2p1/2 -1/2   1   5      -3.99347056        -6004.038     0.332
   1   2p3/2  1/2  -2   3      -3.96115060         1180.462     0.334
   1   2p1/2  1/2   1   3      -3.99347877         6005.543    -0.334
   1   2p3/2  3/2  -2   3      -3.96114240         3543.640     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61612700     -1761355.444    -0.992
   2   1s1/2  1/2  -1   2    -355.61611634      1761355.507     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12684024      -154128.694    -0.999
   2   2s1/2  1/2  -1   3     -38.12644263       154130.819     0.999
                                                      2.125    -0.000

   2   2p3/2 -3/2  -2  10     -31.25965901       -25846.274    -0.998
   2   2p3/2 -1/2  -2   3     -31.25955288        -8620.920    -0.332
   2   2p1/2 -1/2   1   5     -31.68244852       -45062.828     0.331
   2   2p3/2  1/2  -2   3     -31.25944680         8610.061     0.333
   2   2p1/2  1/2   1   3     -31.68255259        45073.323    -0.333
   2   2p3/2  3/2  -2   3     -31.25934078        25846.634     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530869       -21218.305    -1.000
   2   3s1/2  1/2  -1   3      -3.36414104        21218.009     1.000
                                                     -0.296     0.000

   2   3p3/2 -3/2  -2  14      -1.63353773        -2965.647    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314645        -1009.243    -0.312
   2   3p1/2 -1/2   1   5      -1.68085325        -5165.092     0.311
   2   3p3/2  1/2  -2   3      -1.63276149          969.226     0.354
   2   3p1/2  1/2   1   3      -1.68123876         5205.177    -0.354
   2   3p3/2  3/2  -2   3      -1.63238256         2965.568     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.878
                                      (S)             1.892
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000937

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02667820     -2023732.920    -0.991
   3   1s1/2  1/2  -1   2    -392.02666360      2023733.144     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98287455      -180153.583    -0.998
   3   2s1/2  1/2  -1   3     -42.98138489       180161.745     0.998
                                                      8.162    -0.000

   3   2p3/2 -3/2  -2   9     -35.58677218       -30275.357    -0.998
   3   2p3/2 -1/2  -2   3     -35.58637978       -10111.186    -0.331
   3   2p1/2 -1/2   1   5     -36.10628445       -52994.922     0.330
   3   2p3/2  1/2  -2   3     -35.58598795        10072.972     0.335
   3   2p1/2  1/2   1   3     -36.10666818        53031.736    -0.334
   3   2p3/2  3/2  -2   3     -35.58559671        30276.738     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93138619       -25386.677    -1.000
   3   3s1/2  1/2  -1   3      -3.92750900        25384.165     1.000
                                                     -2.512     0.000

   3   3p3/2 -3/2  -2  14      -2.01389646        -3598.869    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257776        -1267.757    -0.277
   3   3p1/2 -1/2   1   5      -2.07283235        -6252.492     0.276
   3   3p3/2  1/2  -2   4      -2.01131455         1142.539     0.386
   3   3p1/2  1/2   1   4      -2.07409929         6378.284    -0.386
   3   3p3/2  3/2  -2   3      -2.01010035         3598.280     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.842
                                      (S)             5.874
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001180

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20200439     -2312158.410    -0.990
   4   1s1/2  1/2  -1   2    -430.20197712      2312158.917     0.990
                                                      0.507    -0.000

   4   2s1/2 -1/2  -1   7     -48.04929318      -209100.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04635398       209116.330     0.998
                                                     16.309    -0.000

   4   2p3/2 -3/2  -2   9     -40.10355380       -35184.929    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278300       -11764.764    -0.329
   4   2p1/2 -1/2   1   5     -40.73561423       -61848.101     0.328
   4   2p3/2  1/2  -2   3     -40.10201404        11693.156     0.336
   4   2p1/2  1/2   1   3     -40.73636630        61916.914    -0.335
   4   2p3/2  3/2  -2   3     -40.10124689        35187.682     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49117916       -29942.025    -1.000
   4   3s1/2  1/2  -1   3      -4.48427094        29934.971     1.000
                                                     -7.054     0.000

   4   3p3/2 -3/2  -2  14      -2.38415519        -4284.841    -1.000
   4   3p3/2 -1/2  -2   4      -2.38178127        -1547.384    -0.252
   4   3p1/2 -1/2   1   5      -2.45650641        -7441.549     0.252
   4   3p3/2  1/2  -2   4      -2.37954995         1335.591     0.408
   4   3p1/2  1/2   1   4      -2.45874787         7654.927    -0.407
   4   3p3/2  3/2  -2   3      -2.37743829         4283.254     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.718
                                      (S)             9.763
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000823

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514122      -345275.623    -0.997
   5   1s1/2  1/2  -1   2    -109.41515134       345275.641     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77164960       -23352.235    -1.000
   5   2s1/2  1/2  -1   2      -6.77165571        23352.263     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98261366        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98261578        -1182.305    -0.333
   5   2p1/2 -1/2   1   5      -4.01497573        -6011.462     0.333
   5   2p3/2  1/2  -2   3      -3.98261790         1182.695     0.333
   5   2p1/2  1/2   1   3      -4.01497359         6011.067    -0.333
   5   2p3/2  3/2  -2   2      -3.98262002         3547.503     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64981452     -1761353.344    -0.992
   6   1s1/2  1/2  -1   2    -355.64980048      1761353.404     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16287999      -154128.411    -0.999
   6   2s1/2  1/2  -1   2     -38.16287415       154128.373     0.999
                                                     -0.038     0.000

   6   2p3/2 -3/2  -2  10     -31.29547378       -25845.780    -0.998
   6   2p3/2 -1/2  -2   3     -31.29547028        -8615.439    -0.333
   6   2p1/2 -1/2   1   5     -31.71845380       -45066.683     0.332
   6   2p3/2  1/2  -2   3     -31.29546677         8615.078     0.333
   6   2p1/2  1/2   1   3     -31.71845737        45067.054    -0.332
   6   2p3/2  3/2  -2   2     -31.29546326        25845.771     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39332981       -21260.936    -1.000
   6   3s1/2  1/2  -1   3      -3.39330121        21261.040     1.000
                                                      0.104    -0.000

   6   3p3/2 -3/2  -2  15      -1.65932456        -2975.520    -1.000
   6   3p3/2 -1/2  -2   3      -1.65931195         -992.500    -0.333
   6   3p1/2 -1/2   1   5      -1.70758213        -5202.127     0.332
   6   3p3/2  1/2  -2   3      -1.65929933          991.196     0.334
   6   3p1/2  1/2   1   3      -1.70759451         5203.387    -0.334
   6   3p3/2  3/2  -2   3      -1.65928673         2975.562     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.125
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000186

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05733705     -2023733.461    -0.991
   7   1s1/2  1/2  -1   2    -392.05733013      2023733.465     0.991
                                                      0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01333817      -180158.554    -0.998
   7   2s1/2  1/2  -1   3     -43.01358728       180157.155     0.998
                                                     -1.399     0.000

   7   2p3/2 -3/2  -2   9     -35.61733418       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61739841       -10088.839    -0.333
   7   2p1/2 -1/2   1   5     -36.13775008       -53016.139     0.332
   7   2p3/2  1/2  -2   3     -35.61746265        10095.103     0.332
   7   2p1/2  1/2   1   3     -36.13768725        53010.117    -0.331
   7   2p3/2  3/2  -2   3     -35.61752691        30275.788     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95547400       -25417.166    -1.000
   7   3s1/2  1/2  -1   3      -3.95610750        25417.658     1.000
                                                      0.492    -0.000

   7   3p3/2 -3/2  -2  14      -2.03649361        -3606.325    -1.000
   7   3p3/2 -1/2  -2   4      -2.03669673        -1192.178    -0.342
   7   3p1/2 -1/2   1   5      -2.09848041        -6344.315     0.342
   7   3p3/2  1/2  -2   3      -2.03690119         1212.375     0.324
   7   3p1/2  1/2   1   3      -2.09827514         6323.988    -0.324
   7   3p3/2  3/2  -2   3      -2.03710703         3606.457     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.898
                                      (S)            -0.903
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000084

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22058382     -2312162.998    -0.990
   8   1s1/2  1/2  -1   2    -430.22062562      2312161.652     0.990
                                                     -1.346     0.000

   8   2s1/2 -1/2  -1   7     -48.06101809      -209132.780    -0.998
   8   2s1/2  1/2  -1   3     -48.06924683       209086.990     0.998
                                                    -45.789     0.000

   8   2p3/2 -3/2  -2   9     -40.11658185       -35190.618    -0.998
   8   2p3/2 -1/2  -2   4     -40.11871653       -11630.360    -0.342
   8   2p1/2 -1/2   1   5     -40.75446746       -61978.119     0.340
   8   2p3/2  1/2  -2   3     -40.12086529        11830.468     0.324
   8   2p1/2  1/2   1   3     -40.75236623        61785.862    -0.323
   8   2p3/2  3/2  -2   3     -40.12302842        35182.885     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49367828       -29943.822    -1.000
   8   3s1/2  1/2  -1   3      -4.51297186        29963.696     1.000
                                                     19.874    -0.000

   8   3p3/2 -3/2  -2  14      -2.38620506        -4285.942    -1.000
   8   3p3/2 -1/2  -2   4      -2.39152139        -1230.143    -0.522
   8   3p1/2 -1/2   1   5      -2.47644559        -7770.205     0.522
   8   3p3/2  1/2  -2   4      -2.39761049         1832.492     0.094
   8   3p1/2  1/2   1   4      -2.47032786         7163.362    -0.093
   8   3p3/2  3/2  -2   3      -2.40495628         4290.437     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.142
                                      (S)           -27.261
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001730


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340592018
                  INT       -0.0340592018     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002281002
                  INT       -0.0002281002     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083360
                  INT        0.0000083360     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122641820
                  INT       -0.0122641820     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023256414
                  INT       -0.0023256414     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001009393
                  INT       -0.0001009393     RAT   1.0000000000
 IT   3  charge   DNS        0.0100525149
                  INT        0.0100525149     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053093426
                  INT       -0.0053093426     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000910969
                  INT        0.0000910969     RAT   1.0000000000
 IT   4  charge   DNS        0.0164213856
                  INT        0.0164213856     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045303379
                  INT       -0.0045303379     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000175427
                  INT       -0.0000175427     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338657561
                  INT       -0.0338657561     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003989375
                  INT       -0.0003989375     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020300
                  INT        0.0000020300     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560772913
                  INT       -0.0560772913     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012926109
                  INT       -0.0012926109     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057180
                  INT        0.0000057180     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556890952
                  INT       -0.0556890952     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003832389
                  INT       -0.0003832389     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001223319
                  INT       -0.0001223319     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441062860
                  INT       -0.0441062860     RAT   1.0000000000
 IT   8  spin     DNS        0.0071083277
                  INT        0.0071083277     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007157040
                  INT       -0.0007157040     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000411509
 <SCF>:     TOTDOSEF    27.3280106295  TOTDOSEFX   27.3280106295

 <CHRDNS>:  TOTNOS       9.0000411509  DQ           0.0000411509
 <CHRDNS>:  TOTDOS      27.3280106295  TOTDOSX     27.3280106295


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004115 els.
 E_F CORRECTION     -0.00000151
 NEW FERMI ENERGY    0.70086998


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.88 s     -0.00
  p    1.3751   1.5323    0.0380  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3444   0.3159    0.0582   0.0011  -0.00131 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0127   0.0008  -0.00023  0.00001   -0.01
 sum   3.1789   2.9604    0.1117   0.0002  -0.00096 -0.00002    -1.90 v+c   -1.90
 E_band         1.28620567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.59 s      1.89
  p    2.3259   0.6544   -0.0046  -0.0013  -0.00009 -0.00005    -0.06 ns    -0.01
  d   17.5327   2.6100   -1.0388  -0.0194   0.05691 -0.00033    -0.01 cor    1.88
  f    0.3588   0.0666    0.0120   0.0007  -0.00009  0.00002   -0.01
 sum  20.3467   3.8943   -1.0289  -0.0206   0.05673 -0.00036    -3.67 v+c   -1.79
 E_band         2.23376752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.32 s      5.87
  p    2.1422   0.7210    0.0090  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   15.9974   3.5947   -0.3168  -0.0614   0.01536  0.00089     0.46 cor    5.84
  f    0.3473   0.0633    0.0118   0.0007  -0.00011  0.00002   -0.01
 sum  18.6119   4.9860   -0.2933  -0.0639   0.01530  0.00087    -5.90 v+c   -0.06
 E_band         2.88157096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.50 s      9.76
  p    2.0729   0.7643    0.0146  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6293   4.5968    0.3390  -0.0987  -0.01263  0.00086     0.73 cor    9.72
  f    0.3356   0.0605    0.0115   0.0007  -0.00010  0.00002   -0.01
 sum  16.1620   6.0629    0.3679  -0.1020  -0.01263  0.00084    -7.79 v+c    1.93
 E_band         3.50837726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0127   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3074   1.5378    0.0362  -0.0004  -0.00052  0.00001     0.01 ns    -0.00
  d    1.7664   0.3787   -0.0107  -0.0021   0.00136 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6135   3.0176    0.0388  -0.0026   0.00091  0.00000     1.54 v+c    1.59
 E_band         1.25939927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.62 s      0.13
  p    1.6883   0.7342    0.0237  -0.0017  -0.00074  0.00001     0.02 ns    -0.00
  d   10.6920   2.5892    0.3721  -0.0019  -0.01765  0.00002     0.01 cor    0.13
  f    0.3241   0.0693    0.0014  -0.0006   0.00007 -0.00001    0.01
 sum  12.9008   3.9425    0.4070  -0.0043  -0.01831  0.00003    -0.58 v+c   -0.45
 E_band         2.15486959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0101  -0.0000  -0.00000 -0.00000     0.32 s     -0.90
  p    1.6163   0.7912    0.0264  -0.0014  -0.00074  0.00001     0.02 ns     0.00
  d   15.9072   3.5850    0.6778   0.0137  -0.02519 -0.00057    -0.21 cor   -0.90
  f    0.3110   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0351   5.0325    0.7155   0.0117  -0.02585 -0.00057     0.13 v+c   -0.76
 E_band         2.79604866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.46 s    -27.26
  p    1.6088   0.8218    0.0241   0.0026  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5499   4.6089    1.3418   0.2767   0.07885 -0.00437    -2.86 cor  -27.14
  f    0.2986   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6644   6.1124    1.3776   0.2815   0.07823 -0.00440    12.55 v+c  -14.60
 E_band         3.44798787 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3280   9.0000             0.0234           -0.00077
 E_band         4.87958010 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960411165321970     
 <SCF>:   QEL    21.894290204614123     
 <SCF>:   QEL    22.986002924592366     
 <SCF>:   QEL    24.062943921041487     
 <SCF>:   QEL    13.017568538778672     
 <SCF>:   QEL    21.942461019316230     
 <SCF>:   QEL    23.032497537784046     
 <SCF>:   QEL    24.112350086617749     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00958   0.00671
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00958   0.00671
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94246  -0.05754   0.00000    2   0.00958  -0.00671
       7   721  23  23.03250   0.03250  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11235   0.11235   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456290

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.8191D-04     B =  8.8205D-05
     rms-error for type  2:  V =  1.3503D-04     B =  1.6815D-04
     rms-error for type  3:  V =  1.5356D-04     B =  1.9021D-04
     rms-error for type  4:  V =  1.5680D-04     B =  2.6960D-04
     rms-error for type  5:  V =  3.5049D-04     B =  1.2575D-04
     rms-error for type  6:  V =  7.5782D-05     B =  2.8485D-04
     rms-error for type  7:  V =  9.9346D-05     B =  7.7423D-04
     rms-error for type  8:  V =  1.6226D-04     B =  4.7828D-04
     iter.  40     average:  V =  3.5049D-04     B =  7.7423D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  40 ERR 0.350E-03 0.774E-03 EF  0.70087 -0.00000 D  27.328 M   0.0234  -0.0008
     ETOT      -3090.30456290    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386225     2     2    core     -
          Al     1  13   2  s  1/2      -6.750417     2     4    core     -
          Al     1  13   2  p  1/2      -3.993478
          Al     1  13   2  p  3/2      -3.961158     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616138     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126638     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682499
          Ti     2  22   2  p  3/2     -31.259499     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364721     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681037
          Ti     2  22   3  p  3/2      -1.632958     6    18    core     -

          V      3  23   1  s  1/2    -392.026712     2     2    core     -
          V      3  23   2  s  1/2     -42.982144     2     4    core     -
          V      3  23   2  p  1/2     -36.106493
          V      3  23   2  p  3/2     -35.586201     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073413
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202063     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047849     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736020
          Cr     4  24   2  p  3/2     -40.102431     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457497
          Cr     4  24   3  p  3/2      -2.380797     6    18    core     -

          Al     5  13   1  s  1/2    -109.415155     2     2    core     -
          Al     5  13   2  s  1/2      -6.771664     2     4    core     -
          Al     5  13   2  p  1/2      -4.014986
          Al     5  13   2  p  3/2      -3.982628     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649814     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162873     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718452
          Ti     6  22   2  p  3/2     -31.295465     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659304     6    18    core     -

          V      7  23   1  s  1/2    -392.057352     2     2    core     -
          V      7  23   2  s  1/2     -43.013465     2     4    core     -
          V      7  23   2  p  1/2     -36.137723
          V      7  23   2  p  3/2     -35.617435     6    10    core     -
          V      7  23   3  s  1/2      -3.955790     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220650     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065141     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753415
          Cr     8  24   2  p  3/2     -40.119818     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503323     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472371
          Cr     8  24   3  p  3/2      -2.395579     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623491      -345271.108    -0.997
   1   1s1/2  1/2  -1   2    -109.38621477       345271.121     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75042807       -23336.116    -1.000
   1   2s1/2  1/2  -1   3      -6.75040655        23336.101     1.000
                                                     -0.015     0.000

   1   2p3/2 -3/2  -2  18      -3.96117061        -3543.639    -1.000
   1   2p3/2 -1/2  -2   3      -3.96116221        -1181.984    -0.333
   1   2p1/2 -1/2   1   5      -3.99347376        -6004.018     0.332
   1   2p3/2  1/2  -2   3      -3.96115382         1180.444     0.334
   1   2p1/2  1/2   1   3      -3.99348216         6005.558    -0.334
   1   2p3/2  3/2  -2   3      -3.96114543         3543.639     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61614298     -1761355.474    -0.992
   2   1s1/2  1/2  -1   2    -355.61613235      1761355.536     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12683615      -154128.729    -0.999
   2   2s1/2  1/2  -1   3     -38.12644066       154130.843     0.999
                                                      2.113    -0.000

   2   2p3/2 -3/2  -2  10     -31.25965701       -25846.282    -0.998
   2   2p3/2 -1/2  -2   3     -31.25955145        -8620.893    -0.332
   2   2p1/2 -1/2   1   5     -31.68244779       -45062.869     0.331
   2   2p3/2  1/2  -2   3     -31.25944594         8610.093     0.333
   2   2p1/2  1/2   1   3     -31.68255130        45073.307    -0.333
   2   2p3/2  3/2  -2   3     -31.25934049        25846.641     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530185       -21218.282    -1.000
   2   3s1/2  1/2  -1   3      -3.36414094        21217.985     1.000
                                                     -0.297     0.000

   2   3p3/2 -3/2  -2  14      -1.63353172        -2965.642    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314279        -1009.115    -0.312
   2   3p1/2 -1/2   1   5      -1.68085165        -5165.210     0.312
   2   3p3/2  1/2  -2   3      -1.63276011          969.334     0.354
   2   3p1/2  1/2   1   3      -1.68123487         5205.059    -0.354
   2   3p3/2  3/2  -2   3      -1.63238338         2965.563     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.864
                                      (S)             1.878
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000928

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02671981     -2023732.962    -0.991
   3   1s1/2  1/2  -1   2    -392.02670516      2023733.186     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98288878      -180153.635    -0.998
   3   2s1/2  1/2  -1   3     -42.98139834       180161.801     0.998
                                                      8.166    -0.000

   3   2p3/2 -3/2  -2   9     -35.58678937       -30275.369    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639676       -10111.200    -0.331
   3   2p1/2 -1/2   1   5     -36.10630147       -52994.933     0.330
   3   2p3/2  1/2  -2   3     -35.58600473        10072.967     0.335
   3   2p1/2  1/2   1   3     -36.10668540        53031.767    -0.334
   3   2p3/2  3/2  -2   3     -35.58561328        30276.751     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93138655       -25386.681    -1.000
   3   3s1/2  1/2  -1   3      -3.92750752        25384.168     1.000
                                                     -2.513     0.000

   3   3p3/2 -3/2  -2  14      -2.01389692        -3598.870    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257759        -1267.792    -0.277
   3   3p1/2 -1/2   1   5      -2.07283170        -6252.458     0.276
   3   3p3/2  1/2  -2   4      -2.01131378         1142.516     0.386
   3   3p1/2  1/2   1   4      -2.07409923         6378.310    -0.386
   3   3p3/2  3/2  -2   3      -2.01009905         3598.281     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.844
                                      (S)             5.877
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001180

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20207713     -2312158.478    -0.990
   4   1s1/2  1/2  -1   2    -430.20204965      2312158.987     0.990
                                                      0.509    -0.000

   4   2s1/2 -1/2  -1   7     -48.04932442      -209100.088    -0.998
   4   2s1/2  1/2  -1   3     -48.04637410       209116.457     0.998
                                                     16.370    -0.000

   4   2p3/2 -3/2  -2   9     -40.10358927       -35184.946    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281554       -11764.909    -0.329
   4   2p1/2 -1/2   1   5     -40.73564435       -61848.007     0.328
   4   2p3/2  1/2  -2   3     -40.10204365        11693.029     0.336
   4   2p1/2  1/2   1   3     -40.73639928        61917.083    -0.335
   4   2p3/2  3/2  -2   3     -40.10127359        35187.709     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49119302       -29942.050    -1.000
   4   3s1/2  1/2  -1   3      -4.48425859        29934.973     1.000
                                                     -7.078     0.000

   4   3p3/2 -3/2  -2  14      -2.38416871        -4284.847    -1.000
   4   3p3/2 -1/2  -2   4      -2.38178523        -1547.893    -0.252
   4   3p1/2 -1/2   1   5      -2.45650398        -7441.044     0.251
   4   3p3/2  1/2  -2   4      -2.37954549         1335.289     0.408
   4   3p1/2  1/2   1   4      -2.45875391         7655.238    -0.408
   4   3p3/2  3/2  -2   3      -2.37742627         4283.254     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.757
                                      (S)             9.801
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41514969      -345275.629    -0.997
   5   1s1/2  1/2  -1   2    -109.41515954       345275.647     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77166138       -23352.233    -1.000
   5   2s1/2  1/2  -1   2      -6.77166715        23352.261     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98262471        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98262669        -1182.318    -0.333
   5   2p1/2 -1/2   1   5      -4.01498650        -6011.449     0.333
   5   2p3/2  1/2  -2   3      -3.98262867         1182.682     0.333
   5   2p1/2  1/2   1   3      -4.01498450         6011.078    -0.333
   5   2p3/2  3/2  -2   2      -3.98263066         3547.502     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64982059     -1761353.363    -0.992
   6   1s1/2  1/2  -1   2    -355.64980643      1761353.423     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16287565      -154128.426    -0.999
   6   2s1/2  1/2  -1   2     -38.16287023       154128.385     0.999
                                                     -0.041     0.000

   6   2p3/2 -3/2  -2  10     -31.29547042       -25845.783    -0.998
   6   2p3/2 -1/2  -2   3     -31.29546701        -8615.435    -0.333
   6   2p1/2 -1/2   1   5     -31.71845069       -45066.694     0.332
   6   2p3/2  1/2  -2   3     -31.29546360         8615.084     0.333
   6   2p1/2  1/2   1   3     -31.71845417        45067.055    -0.332
   6   2p3/2  3/2  -2   2     -31.29546019        25845.774     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39332743       -21260.919    -1.000
   6   3s1/2  1/2  -1   3      -3.39330019        21261.024     1.000
                                                      0.105    -0.000

   6   3p3/2 -3/2  -2  15      -1.65932262        -2975.517    -1.000
   6   3p3/2 -1/2  -2   3      -1.65931045         -992.476    -0.333
   6   3p1/2 -1/2   1   5      -1.70758103        -5202.145     0.332
   6   3p3/2  1/2  -2   3      -1.65929828          991.218     0.334
   6   3p1/2  1/2   1   3      -1.70759296         5203.359    -0.334
   6   3p3/2  3/2  -2   3      -1.65928612         2975.559     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000185

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05735528     -2023733.489    -0.991
   7   1s1/2  1/2  -1   2    -392.05734817      2023733.490     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01332728      -180158.657    -0.998
   7   2s1/2  1/2  -1   3     -43.01360341       180157.107     0.998
                                                     -1.550     0.000

   7   2p3/2 -3/2  -2   9     -35.61732781       -30276.046    -0.998
   7   2p3/2 -1/2  -2   3     -35.61739908       -10088.498    -0.333
   7   2p1/2 -1/2   1   5     -36.13775786       -53016.481     0.332
   7   2p3/2  1/2  -2   3     -35.61747038        10095.449     0.332
   7   2p1/2  1/2   1   3     -36.13768813        53009.797    -0.331
   7   2p3/2  3/2  -2   3     -35.61754169        30275.782     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95543785       -25417.133    -1.000
   7   3s1/2  1/2  -1   3      -3.95614127        25417.676     1.000
                                                      0.544    -0.000

   7   3p3/2 -3/2  -2  14      -2.03645852        -3606.318    -1.000
   7   3p3/2 -1/2  -2   4      -2.03668407        -1191.089    -0.343
   7   3p1/2 -1/2   1   5      -2.09849115        -6345.408     0.343
   7   3p3/2  1/2  -2   3      -2.03691128         1213.533     0.323
   7   3p1/2  1/2   1   3      -2.09826306         6322.822    -0.323
   7   3p3/2  3/2  -2   3      -2.03714019         3606.461     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.000
                                      (S)            -1.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000100

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22062871     -2312163.055    -0.990
   8   1s1/2  1/2  -1   2    -430.22067044      2312161.707     0.990
                                                     -1.348     0.000

   8   2s1/2 -1/2  -1   7     -48.06101888      -209132.893    -0.998
   8   2s1/2  1/2  -1   3     -48.06926336       209087.014     0.998
                                                    -45.878     0.000

   8   2p3/2 -3/2  -2   9     -40.11658838       -35190.642    -0.998
   8   2p3/2 -1/2  -2   4     -40.11872709       -11630.180    -0.342
   8   2p1/2 -1/2   1   5     -40.75448251       -61978.324     0.340
   8   2p3/2  1/2  -2   3     -40.12087994        11830.669     0.324
   8   2p1/2  1/2   1   3     -40.75237728        61785.702    -0.323
   8   2p3/2  3/2  -2   3     -40.12304723        35182.893     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49365835       -29943.787    -1.000
   8   3s1/2  1/2  -1   3      -4.51298886        29963.701     1.000
                                                     19.914    -0.000

   8   3p3/2 -3/2  -2  14      -2.38618616        -4285.935    -1.000
   8   3p3/2 -1/2  -2   4      -2.39151102        -1229.921    -0.523
   8   3p1/2 -1/2   1   5      -2.47645395        -7770.425     0.523
   8   3p3/2  1/2  -2   4      -2.39761116         1833.466     0.093
   8   3p1/2  1/2   1   4      -2.47032513         7162.378    -0.093
   8   3p3/2  3/2  -2   3      -2.40497319         4290.439     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.193
                                      (S)           -27.312
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001733


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340580819
                  INT       -0.0340580819     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002302252
                  INT       -0.0002302252     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083798
                  INT        0.0000083798     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122696469
                  INT       -0.0122696469     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023223557
                  INT       -0.0023223557     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001020411
                  INT       -0.0001020411     RAT   1.0000000000
 IT   3  charge   DNS        0.0100532762
                  INT        0.0100532762     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053267124
                  INT       -0.0053267124     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000912145
                  INT        0.0000912145     RAT   1.0000000000
 IT   4  charge   DNS        0.0164239793
                  INT        0.0164239793     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045508966
                  INT       -0.0045508966     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000177158
                  INT       -0.0000177158     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652743
                  INT       -0.0338652743     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004007960
                  INT       -0.0004007960     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020473
                  INT        0.0000020473     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560749199
                  INT       -0.0560749199     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013005952
                  INT       -0.0013005952     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058676
                  INT        0.0000058676     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556840942
                  INT       -0.0556840942     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003824939
                  INT       -0.0003824939     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001235647
                  INT       -0.0001235647     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440971726
                  INT       -0.0440971726     RAT   1.0000000000
 IT   8  spin     DNS        0.0071147826
                  INT        0.0071147826     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007174981
                  INT       -0.0007174981     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999945979
 <SCF>:     TOTDOSEF    27.3289863744  TOTDOSEFX   27.3289863744

 <CHRDNS>:  TOTNOS       8.9999945979  DQ          -0.0000054021
 <CHRDNS>:  TOTDOS      27.3289863744  TOTDOSX     27.3289863744


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000540 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.70087018


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.89 s     -0.00
  p    1.3752   1.5323    0.0380  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0584   0.0012  -0.00131 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0128   0.0008  -0.00023  0.00002   -0.01
 sum   3.1790   2.9604    0.1120   0.0002  -0.00095 -0.00002    -1.92 v+c   -1.92
 E_band         1.28620773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.59 s      1.88
  p    2.3261   0.6544   -0.0049  -0.0013  -0.00009 -0.00006    -0.06 ns    -0.01
  d   17.5338   2.6100   -1.0444  -0.0193   0.05711 -0.00033    -0.01 cor    1.86
  f    0.3588   0.0666    0.0120   0.0007  -0.00009  0.00002   -0.01
 sum  20.3480   3.8943   -1.0348  -0.0205   0.05693 -0.00036    -3.67 v+c   -1.81
 E_band         2.23376648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.34 s      5.88
  p    2.1424   0.7210    0.0087  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   15.9987   3.5947   -0.3207  -0.0615   0.01548  0.00089     0.46 cor    5.84
  f    0.3473   0.0633    0.0118   0.0007  -0.00011  0.00002   -0.01
 sum  18.6134   4.9860   -0.2975  -0.0640   0.01542  0.00087    -5.92 v+c   -0.08
 E_band         2.88157262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.54 s      9.80
  p    2.0731   0.7643    0.0144  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6301   4.5968    0.3387  -0.0991  -0.01270  0.00086     0.74 cor    9.76
  f    0.3356   0.0605    0.0115   0.0007  -0.00010  0.00002   -0.01
 sum  16.1630   6.0629    0.3674  -0.1024  -0.01270  0.00084    -7.82 v+c    1.93
 E_band         3.50837557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3075   1.5378    0.0362  -0.0004  -0.00053  0.00001     0.01 ns    -0.00
  d    1.7665   0.3787   -0.0109  -0.0022   0.00136 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6137   3.0176    0.0387  -0.0026   0.00091  0.00000     1.54 v+c    1.59
 E_band         1.25940091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.63 s      0.12
  p    1.6885   0.7342    0.0236  -0.0017  -0.00074  0.00001     0.02 ns    -0.00
  d   10.6923   2.5892    0.3728  -0.0019  -0.01773  0.00002     0.01 cor    0.12
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9012   3.9425    0.4076  -0.0043  -0.01840  0.00003    -0.58 v+c   -0.46
 E_band         2.15487144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0102  -0.0000  -0.00000 -0.00000     0.37 s     -1.01
  p    1.6164   0.7912    0.0263  -0.0014  -0.00074  0.00001     0.02 ns     0.01
  d   15.9075   3.5850    0.6817   0.0144  -0.02531 -0.00058    -0.21 cor   -1.00
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0356   5.0325    0.7193   0.0125  -0.02598 -0.00058     0.18 v+c   -0.82
 E_band         2.79605022 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.48 s    -27.31
  p    1.6089   0.8218    0.0240   0.0026  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5496   4.6089    1.3458   0.2773   0.07886 -0.00438    -2.86 cor  -27.19
  f    0.2986   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6643   6.1124    1.3815   0.2821   0.07824 -0.00441    12.56 v+c  -14.63
 E_band         3.44799095 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3290   9.0000             0.0236           -0.00078
 E_band         4.87958293 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412291631451     
 <SCF>:   QEL    21.894292020920350     
 <SCF>:   QEL    22.986004000105392     
 <SCF>:   QEL    24.062937534610011     
 <SCF>:   QEL    13.017569539814149     
 <SCF>:   QEL    21.942462411883891     
 <SCF>:   QEL    23.032494810431459     
 <SCF>:   QEL    24.112354797529793     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89429  -0.10571   0.00000    1  -0.00958   0.00671
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06294   0.06294   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94246  -0.05754  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03249   0.03249   0.00000    2   0.00958  -0.00671
       8   721  24  24.11235   0.11235  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456292

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.6471D-04     B =  8.4641D-05
     rms-error for type  2:  V =  1.3973D-04     B =  1.2820D-04
     rms-error for type  3:  V =  1.5539D-04     B =  2.1733D-04
     rms-error for type  4:  V =  1.5628D-04     B =  2.7856D-04
     rms-error for type  5:  V =  3.0341D-04     B =  1.2460D-04
     rms-error for type  6:  V =  6.0364D-05     B =  3.0076D-04
     rms-error for type  7:  V =  1.4290D-04     B =  7.0243D-04
     rms-error for type  8:  V =  2.1250D-04     B =  4.8095D-04
     iter.  41     average:  V =  3.0341D-04     B =  7.0243D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  41 ERR 0.303E-03 0.702E-03 EF  0.70087  0.00000 D  27.329 M   0.0236  -0.0008
     ETOT      -3090.30456292    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386229     2     2    core     -
          Al     1  13   2  s  1/2      -6.750419     2     4    core     -
          Al     1  13   2  p  1/2      -3.993480
          Al     1  13   2  p  3/2      -3.961160     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616157     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126647     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682509
          Ti     2  22   2  p  3/2     -31.259509     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364722     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681038
          Ti     2  22   3  p  3/2      -1.632958     6    18    core     -

          V      3  23   1  s  1/2    -392.026730     2     2    core     -
          V      3  23   2  s  1/2     -42.982152     2     4    core     -
          V      3  23   2  p  1/2     -36.106502
          V      3  23   2  p  3/2     -35.586211     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073413
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202090     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047861     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736034
          Cr     4  24   2  p  3/2     -40.102445     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457497
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415158     2     2    core     -
          Al     5  13   2  s  1/2      -6.771667     2     4    core     -
          Al     5  13   2  p  1/2      -4.014988
          Al     5  13   2  p  3/2      -3.982630     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649823     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162876     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718456
          Ti     6  22   2  p  3/2     -31.295469     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057362     2     2    core     -
          V      7  23   2  s  1/2     -43.013469     2     4    core     -
          V      7  23   2  p  1/2     -36.137727
          V      7  23   2  p  3/2     -35.617439     6    10    core     -
          V      7  23   3  s  1/2      -3.955790     2    12    core     -
          V      7  23   3  p  1/2      -2.098376
          V      7  23   3  p  3/2      -2.036800     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220673     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065149     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753426
          Cr     8  24   2  p  3/2     -40.119828     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503323     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472370
          Cr     8  24   3  p  3/2      -2.395578     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623960      -345271.113    -0.997
   1   1s1/2  1/2  -1   2    -109.38621934       345271.127     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75042972       -23336.117    -1.000
   1   2s1/2  1/2  -1   3      -6.75040805        23336.102     1.000
                                                     -0.015     0.000

   1   2p3/2 -3/2  -2  18      -3.96117227        -3543.639    -1.000
   1   2p3/2 -1/2  -2   3      -3.96116381        -1181.989    -0.332
   1   2p1/2 -1/2   1   5      -3.99347531        -6004.014     0.332
   1   2p3/2  1/2  -2   3      -3.96115536         1180.439     0.334
   1   2p1/2  1/2   1   3      -3.99348377         6005.564    -0.334
   1   2p3/2  3/2  -2   3      -3.96114691         3543.640     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61616185     -1761355.488    -0.992
   2   1s1/2  1/2  -1   2    -355.61615121      1761355.550     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12684487      -154128.750    -0.999
   2   2s1/2  1/2  -1   3     -38.12644954       154130.863     0.999
                                                      2.112    -0.000

   2   2p3/2 -3/2  -2  10     -31.25966687       -25846.287    -0.998
   2   2p3/2 -1/2  -2   3     -31.25956135        -8620.893    -0.332
   2   2p1/2 -1/2   1   5     -31.68245781       -45062.879     0.331
   2   2p3/2  1/2  -2   3     -31.25945589         8610.096     0.333
   2   2p1/2  1/2   1   3     -31.68256129        45073.313    -0.333
   2   2p3/2  3/2  -2   3     -31.25935047        25846.645     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530254       -21218.291    -1.000
   2   3s1/2  1/2  -1   3      -3.36414220        21217.993     1.000
                                                     -0.297     0.000

   2   3p3/2 -3/2  -2  14      -1.63353223        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314350        -1009.104    -0.312
   2   3p1/2 -1/2   1   5      -1.68085257        -5165.223     0.312
   2   3p3/2  1/2  -2   3      -1.63276101          969.344     0.354
   2   3p1/2  1/2   1   3      -1.68123560         5205.052    -0.354
   2   3p3/2  3/2  -2   3      -1.63238448         2965.565     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.863
                                      (S)             1.877
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000928

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02673731     -2023732.976    -0.991
   3   1s1/2  1/2  -1   2    -392.02672263      2023733.199     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98289755      -180153.652    -0.998
   3   2s1/2  1/2  -1   3     -42.98140578       180161.825     0.998
                                                      8.173    -0.000

   3   2p3/2 -3/2  -2   9     -35.58679909       -30275.373    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640613       -10111.219    -0.331
   3   2p1/2 -1/2   1   5     -36.10631058       -52994.924     0.330
   3   2p3/2  1/2  -2   3     -35.58601375        10072.951     0.335
   3   2p1/2  1/2   1   3     -36.10669485        53031.792    -0.334
   3   2p3/2  3/2  -2   3     -35.58562195        30276.756     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93138869       -25386.691    -1.000
   3   3s1/2  1/2  -1   3      -3.92750618        25384.175     1.000
                                                     -2.515     0.000

   3   3p3/2 -3/2  -2  14      -2.01389891        -3598.872    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257834        -1267.859    -0.276
   3   3p1/2 -1/2   1   5      -2.07283154        -6252.395     0.276
   3   3p3/2  1/2  -2   4      -2.01131341         1142.470     0.387
   3   3p1/2  1/2   1   4      -2.07410020         6378.359    -0.386
   3   3p3/2  3/2  -2   3      -2.01009763         3598.282     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.850
                                      (S)             5.882
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001181

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20210415     -2312158.499    -0.990
   4   1s1/2  1/2  -1   2    -430.20207661      2312159.008     0.990
                                                      0.509    -0.000

   4   2s1/2 -1/2  -1   7     -48.04933649      -209100.120    -0.998
   4   2s1/2  1/2  -1   3     -48.04638524       209116.495     0.998
                                                     16.374    -0.000

   4   2p3/2 -3/2  -2   9     -40.10360311       -35184.953    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282912       -11764.923    -0.329
   4   2p1/2 -1/2   1   5     -40.73565784       -61848.009     0.328
   4   2p3/2  1/2  -2   3     -40.10205698        11693.020     0.336
   4   2p1/2  1/2   1   3     -40.73641302        61917.107    -0.335
   4   2p3/2  3/2  -2   3     -40.10128668        35187.717     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49119476       -29942.059    -1.000
   4   3s1/2  1/2  -1   3      -4.48425790        29934.982     1.000
                                                     -7.077     0.000

   4   3p3/2 -3/2  -2  14      -2.38417041        -4284.848    -1.000
   4   3p3/2 -1/2  -2   4      -2.38178602        -1547.942    -0.252
   4   3p1/2 -1/2   1   5      -2.45650419        -7440.999     0.251
   4   3p3/2  1/2  -2   4      -2.37954547         1335.261     0.408
   4   3p1/2  1/2   1   4      -2.45875492         7655.271    -0.408
   4   3p3/2  3/2  -2   3      -2.37742553         4283.256     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.762
                                      (S)             9.806
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41515309      -345275.633    -0.997
   5   1s1/2  1/2  -1   2    -109.41516284       345275.651     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77166403       -23352.232    -1.000
   5   2s1/2  1/2  -1   2      -6.77166970        23352.260     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98262721        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98262915        -1182.322    -0.333
   5   2p1/2 -1/2   1   5      -4.01498891        -6011.444     0.333
   5   2p3/2  1/2  -2   3      -3.98263109         1182.678     0.333
   5   2p1/2  1/2   1   3      -4.01498696         6011.082    -0.333
   5   2p3/2  3/2  -2   2      -3.98263303         3547.502     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64983019     -1761353.372    -0.992
   6   1s1/2  1/2  -1   2    -355.64981601      1761353.433     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16287911      -154128.436    -0.999
   6   2s1/2  1/2  -1   2     -38.16287284       154128.399     0.999
                                                     -0.037     0.000

   6   2p3/2 -3/2  -2  10     -31.29547447       -25845.786    -0.998
   6   2p3/2 -1/2  -2   3     -31.29547083        -8615.448    -0.333
   6   2p1/2 -1/2   1   5     -31.71845435       -45066.688     0.332
   6   2p3/2  1/2  -2   3     -31.29546720         8615.073     0.333
   6   2p1/2  1/2   1   3     -31.71845805        45067.071    -0.332
   6   2p3/2  3/2  -2   2     -31.29546357        25845.777     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39332891       -21260.919    -1.000
   6   3s1/2  1/2  -1   3      -3.39329916        21261.023     1.000
                                                      0.104    -0.000

   6   3p3/2 -3/2  -2  15      -1.65932412        -2975.517    -1.000
   6   3p3/2 -1/2  -2   3      -1.65931112         -992.519    -0.333
   6   3p1/2 -1/2   1   5      -1.70758087        -5202.102     0.332
   6   3p3/2  1/2  -2   3      -1.65929812          991.175     0.334
   6   3p1/2  1/2   1   3      -1.70759363         5203.402    -0.334
   6   3p3/2  3/2  -2   3      -1.65928513         2975.559     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000187

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05736586     -2023733.500    -0.991
   7   1s1/2  1/2  -1   2    -392.05735870      2023733.501     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01332849      -180158.685    -0.998
   7   2s1/2  1/2  -1   3     -43.01360954       180157.107     0.998
                                                     -1.578     0.000

   7   2p3/2 -3/2  -2   9     -35.61733031       -30276.052    -0.998
   7   2p3/2 -1/2  -2   3     -35.61740287       -10088.436    -0.333
   7   2p1/2 -1/2   1   5     -36.13776297       -53016.546     0.332
   7   2p3/2  1/2  -2   3     -35.61747544        10095.513     0.332
   7   2p1/2  1/2   1   3     -36.13769198        53009.743    -0.331
   7   2p3/2  3/2  -2   3     -35.61754803        30275.783     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95543173       -25417.127    -1.000
   7   3s1/2  1/2  -1   3      -3.95614784        25417.681     1.000
                                                      0.553    -0.000

   7   3p3/2 -3/2  -2  14      -2.03645261        -3606.317    -1.000
   7   3p3/2 -1/2  -2   4      -2.03668222        -1190.892    -0.343
   7   3p1/2 -1/2   1   5      -2.09849357        -6345.606     0.343
   7   3p3/2  1/2  -2   3      -2.03691356         1213.743     0.323
   7   3p1/2  1/2   1   3      -2.09826133         6322.610    -0.323
   7   3p3/2  3/2  -2   3      -2.03714666         3606.462     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.019
                                      (S)            -1.024
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000103

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22065226     -2312163.077    -0.990
   8   1s1/2  1/2  -1   2    -430.22069398      2312161.728     0.990
                                                     -1.349     0.000

   8   2s1/2 -1/2  -1   7     -48.06102404      -209132.945    -0.998
   8   2s1/2  1/2  -1   3     -48.06927510       209087.029     0.998
                                                    -45.915     0.000

   8   2p3/2 -3/2  -2   9     -40.11659605       -35190.653    -0.998
   8   2p3/2 -1/2  -2   4     -40.11873645       -11630.105    -0.342
   8   2p1/2 -1/2   1   5     -40.75449376       -61978.411     0.340
   8   2p3/2  1/2  -2   3     -40.12089102        11830.754     0.324
   8   2p1/2  1/2   1   3     -40.75238685        61785.636    -0.323
   8   2p3/2  3/2  -2   3     -40.12306004        35182.898     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49364979       -29943.781    -1.000
   8   3s1/2  1/2  -1   3      -4.51299561        29963.713     1.000
                                                     19.932    -0.000

   8   3p3/2 -3/2  -2  14      -2.38617792        -4285.933    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150631        -1229.831    -0.523
   8   3p1/2 -1/2   1   5      -2.47645702        -7770.519     0.523
   8   3p3/2  1/2  -2   4      -2.39761101         1833.869     0.093
   8   3p1/2  1/2   1   4      -2.47032361         7161.974    -0.093
   8   3p3/2  3/2  -2   3      -2.40497976         4290.442     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.213
                                      (S)           -27.332
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001734


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340580178
                  INT       -0.0340580178     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002306549
                  INT       -0.0002306549     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083909
                  INT        0.0000083909     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122700630
                  INT       -0.0122700630     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023232128
                  INT       -0.0023232128     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001022637
                  INT       -0.0001022637     RAT   1.0000000000
 IT   3  charge   DNS        0.0100533971
                  INT        0.0100533971     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053319837
                  INT       -0.0053319837     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000912652
                  INT        0.0000912652     RAT   1.0000000000
 IT   4  charge   DNS        0.0164239527
                  INT        0.0164239527     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045562118
                  INT       -0.0045562118     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000177267
                  INT       -0.0000177267     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652718
                  INT       -0.0338652718     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004012854
                  INT       -0.0004012854     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020474
                  INT        0.0000020474     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560748195
                  INT       -0.0560748195     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013027002
                  INT       -0.0013027002     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058965
                  INT        0.0000058965     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556835328
                  INT       -0.0556835328     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003826273
                  INT       -0.0003826273     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001238446
                  INT       -0.0001238446     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440959661
                  INT       -0.0440959661     RAT   1.0000000000
 IT   8  spin     DNS        0.0071186940
                  INT        0.0071186940     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007181178
                  INT       -0.0007181178     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983826
 <SCF>:     TOTDOSEF    27.3290191506  TOTDOSEFX   27.3290191506

 <CHRDNS>:  TOTNOS       8.9999983826  DQ          -0.0000016174
 <CHRDNS>:  TOTDOS      27.3290191506  TOTDOSX     27.3290191506


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000162 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.70087024


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.90 s     -0.00
  p    1.3752   1.5323    0.0380  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0584   0.0012  -0.00131 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0128   0.0008  -0.00023  0.00002   -0.01
 sum   3.1790   2.9604    0.1121   0.0002  -0.00096 -0.00002    -1.93 v+c   -1.93
 E_band         1.28620836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.60 s      1.88
  p    2.3261   0.6544   -0.0050  -0.0013  -0.00009 -0.00006    -0.06 ns    -0.01
  d   17.5339   2.6100   -1.0456  -0.0193   0.05717 -0.00033    -0.01 cor    1.86
  f    0.3588   0.0666    0.0120   0.0007  -0.00009  0.00002   -0.01
 sum  20.3481   3.8943   -1.0361  -0.0205   0.05698 -0.00036    -3.68 v+c   -1.81
 E_band         2.23376715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.35 s      5.88
  p    2.1424   0.7210    0.0087  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   15.9988   3.5947   -0.3213  -0.0615   0.01550  0.00090     0.46 cor    5.85
  f    0.3473   0.0633    0.0118   0.0007  -0.00011  0.00002   -0.01
 sum  18.6135   4.9860   -0.2981  -0.0641   0.01544  0.00087    -5.93 v+c   -0.08
 E_band         2.88157221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.55 s      9.81
  p    2.0731   0.7643    0.0143  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6301   4.5968    0.3387  -0.0991  -0.01270  0.00086     0.74 cor    9.76
  f    0.3356   0.0605    0.0115   0.0007  -0.00010  0.00002   -0.01
 sum  16.1630   6.0629    0.3674  -0.1025  -0.01270  0.00084    -7.83 v+c    1.93
 E_band         3.50837736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3075   1.5378    0.0362  -0.0004  -0.00053  0.00001     0.01 ns    -0.00
  d    1.7665   0.3787   -0.0109  -0.0022   0.00136 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6137   3.0176    0.0387  -0.0026   0.00091  0.00000     1.54 v+c    1.59
 E_band         1.25940151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.63 s      0.13
  p    1.6885   0.7342    0.0236  -0.0017  -0.00074  0.00001     0.02 ns    -0.00
  d   10.6923   2.5892    0.3731  -0.0019  -0.01775  0.00002     0.01 cor    0.13
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9013   3.9425    0.4078  -0.0044  -0.01841  0.00003    -0.59 v+c   -0.46
 E_band         2.15487331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0102  -0.0000  -0.00000 -0.00000     0.38 s     -1.02
  p    1.6164   0.7912    0.0263  -0.0014  -0.00074  0.00001     0.02 ns     0.01
  d   15.9076   3.5850    0.6827   0.0145  -0.02534 -0.00059    -0.22 cor   -1.02
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0357   5.0325    0.7203   0.0126  -0.02601 -0.00059     0.19 v+c   -0.83
 E_band         2.79605622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.49 s    -27.33
  p    1.6089   0.8218    0.0240   0.0026  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5495   4.6089    1.3471   0.2775   0.07890 -0.00439    -2.87 cor  -27.21
  f    0.2986   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6642   6.1123    1.3827   0.2823   0.07828 -0.00441    12.57 v+c  -14.65
 E_band         3.44797792 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3290   9.0000             0.0237           -0.00078
 E_band         4.87958337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960413474486881     
 <SCF>:   QEL    21.894292706426857     
 <SCF>:   QEL    22.986002063859228     
 <SCF>:   QEL    24.062940025197026     
 <SCF>:   QEL    13.017570989935690     
 <SCF>:   QEL    21.942465309619759     
 <SCF>:   QEL    23.032504701756281     
 <SCF>:   QEL    24.112331928614893     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03250   0.03250  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11233   0.11233  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456293

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.5714D-04     B =  8.1725D-05
     rms-error for type  2:  V =  1.3501D-04     B =  1.2188D-04
     rms-error for type  3:  V =  1.3363D-04     B =  2.1895D-04
     rms-error for type  4:  V =  1.4455D-04     B =  2.7559D-04
     rms-error for type  5:  V =  3.0409D-04     B =  1.2225D-04
     rms-error for type  6:  V =  5.1127D-05     B =  2.9553D-04
     rms-error for type  7:  V =  5.1486D-05     B =  6.9039D-04
     rms-error for type  8:  V =  9.0439D-05     B =  4.8434D-04
     iter.  42     average:  V =  3.0409D-04     B =  6.9039D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  42 ERR 0.304E-03 0.690E-03 EF  0.70087  0.00000 D  27.329 M   0.0237  -0.0008
     ETOT      -3090.30456293    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386234     2     2    core     -
          Al     1  13   2  s  1/2      -6.750420     2     4    core     -
          Al     1  13   2  p  1/2      -3.993481
          Al     1  13   2  p  3/2      -3.961161     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616175     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126656     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682519
          Ti     2  22   2  p  3/2     -31.259518     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681039
          Ti     2  22   3  p  3/2      -1.632959     6    18    core     -

          V      3  23   1  s  1/2    -392.026747     2     2    core     -
          V      3  23   2  s  1/2     -42.982160     2     4    core     -
          V      3  23   2  p  1/2     -36.106511
          V      3  23   2  p  3/2     -35.586220     6    10    core     -
          V      3  23   3  s  1/2      -3.929448     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202116     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736047
          Cr     4  24   2  p  3/2     -40.102458     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487727     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415161     2     2    core     -
          Al     5  13   2  s  1/2      -6.771669     2     4    core     -
          Al     5  13   2  p  1/2      -4.014990
          Al     5  13   2  p  3/2      -3.982632     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649832     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162879     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718460
          Ti     6  22   2  p  3/2     -31.295472     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057372     2     2    core     -
          V      7  23   2  s  1/2     -43.013472     2     4    core     -
          V      7  23   2  p  1/2     -36.137731
          V      7  23   2  p  3/2     -35.617443     6    10    core     -
          V      7  23   3  s  1/2      -3.955789     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220698     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065160     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753438
          Cr     8  24   2  p  3/2     -40.119840     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503323     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472371
          Cr     8  24   3  p  3/2      -2.395579     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38624416      -345271.119    -0.997
   1   1s1/2  1/2  -1   2    -109.38622377       345271.132     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75043130       -23336.118    -1.000
   1   2s1/2  1/2  -1   3      -6.75040949        23336.103     1.000
                                                     -0.015     0.000

   1   2p3/2 -3/2  -2  18      -3.96117386        -3543.640    -1.000
   1   2p3/2 -1/2  -2   3      -3.96116535        -1181.995    -0.332
   1   2p1/2 -1/2   1   5      -3.99347679        -6004.009     0.332
   1   2p3/2  1/2  -2   3      -3.96115683         1180.433     0.334
   1   2p1/2  1/2   1   3      -3.99348531         6005.570    -0.334
   1   2p3/2  3/2  -2   3      -3.96114833         3543.640     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61618009     -1761355.501    -0.992
   2   1s1/2  1/2  -1   2    -355.61616943      1761355.563     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12685319      -154128.771    -0.999
   2   2s1/2  1/2  -1   3     -38.12645802       154130.882     0.999
                                                      2.111    -0.000

   2   2p3/2 -3/2  -2  10     -31.25967632       -25846.292    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957084        -8620.892    -0.332
   2   2p1/2 -1/2   1   5     -31.68246742       -45062.888     0.331
   2   2p3/2  1/2  -2   3     -31.25946541         8610.100     0.333
   2   2p1/2  1/2   1   3     -31.68257086        45073.319    -0.333
   2   2p3/2  3/2  -2   3     -31.25936004        25846.649     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530309       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36414331        21218.001     1.000
                                                     -0.298     0.000

   2   3p3/2 -3/2  -2  14      -1.63353261        -2965.646    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314408        -1009.095    -0.312
   2   3p1/2 -1/2   1   5      -1.68085335        -5165.237     0.312
   2   3p3/2  1/2  -2   3      -1.63276178          969.354     0.354
   2   3p1/2  1/2   1   3      -1.68123620         5205.046    -0.354
   2   3p3/2  3/2  -2   3      -1.63238543         2965.567     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.861
                                      (S)             1.876
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000927

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02675446     -2023732.989    -0.991
   3   1s1/2  1/2  -1   2    -392.02673976      2023733.213     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98290623      -180153.668    -0.998
   3   2s1/2  1/2  -1   3     -42.98141305       180161.849     0.998
                                                      8.181    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680868       -30275.377    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641535       -10111.239    -0.331
   3   2p1/2 -1/2   1   5     -36.10631951       -52994.915     0.330
   3   2p3/2  1/2  -2   3     -35.58602260        10072.935     0.335
   3   2p1/2  1/2   1   3     -36.10670416        53031.817    -0.334
   3   2p3/2  3/2  -2   3     -35.58563042        30276.761     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139098       -25386.700    -1.000
   3   3s1/2  1/2  -1   3      -3.92750481        25384.182     1.000
                                                     -2.517     0.000

   3   3p3/2 -3/2  -2  14      -2.01390105        -3598.874    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257918        -1267.929    -0.276
   3   3p1/2 -1/2   1   5      -2.07283141        -6252.327     0.276
   3   3p3/2  1/2  -2   4      -2.01131306         1142.422     0.387
   3   3p1/2  1/2   1   4      -2.07410126         6378.411    -0.386
   3   3p3/2  3/2  -2   3      -2.01009618         3598.283     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.855
                                      (S)             5.887
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001182

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20213023     -2312158.520    -0.990
   4   1s1/2  1/2  -1   2    -430.20210264      2312159.029     0.990
                                                      0.509    -0.000

   4   2s1/2 -1/2  -1   7     -48.04934799      -209100.152    -0.998
   4   2s1/2  1/2  -1   3     -48.04639572       209116.532     0.998
                                                     16.379    -0.000

   4   2p3/2 -3/2  -2   9     -40.10361632       -35184.961    -0.998
   4   2p3/2 -1/2  -2   3     -40.10284206       -11764.939    -0.329
   4   2p1/2 -1/2   1   5     -40.73567067       -61848.010     0.328
   4   2p3/2  1/2  -2   3     -40.10206965        11693.010     0.336
   4   2p1/2  1/2   1   3     -40.73642611        61917.132    -0.335
   4   2p3/2  3/2  -2   3     -40.10129907        35187.725     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49119631       -29942.067    -1.000
   4   3s1/2  1/2  -1   3      -4.48425681        29934.990     1.000
                                                     -7.076     0.000

   4   3p3/2 -3/2  -2  14      -2.38417194        -4284.850    -1.000
   4   3p3/2 -1/2  -2   4      -2.38178655        -1547.996    -0.252
   4   3p1/2 -1/2   1   5      -2.45650408        -7440.949     0.251
   4   3p3/2  1/2  -2   4      -2.37954512         1335.230     0.408
   4   3p1/2  1/2   1   4      -2.45875569         7655.305    -0.408
   4   3p3/2  3/2  -2   3      -2.37742439         4283.257     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.768
                                      (S)             9.812
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000827

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41515635      -345275.637    -0.997
   5   1s1/2  1/2  -1   2    -109.41516601       345275.655     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77166655       -23352.230    -1.000
   5   2s1/2  1/2  -1   2      -6.77167211        23352.259     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98262957        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98263147        -1182.326    -0.333
   5   2p1/2 -1/2   1   5      -4.01499119        -6011.440     0.333
   5   2p3/2  1/2  -2   3      -3.98263336         1182.674     0.333
   5   2p1/2  1/2   1   3      -4.01498927         6011.086    -0.333
   5   2p3/2  3/2  -2   2      -3.98263525         3547.502     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64983934     -1761353.382    -0.992
   6   1s1/2  1/2  -1   2    -355.64982515      1761353.443     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16288223      -154128.445    -0.999
   6   2s1/2  1/2  -1   2     -38.16287510       154128.413     0.999
                                                     -0.032     0.000

   6   2p3/2 -3/2  -2  10     -31.29547818       -25845.788    -0.998
   6   2p3/2 -1/2  -2   3     -31.29547432        -8615.460    -0.333
   6   2p1/2 -1/2   1   5     -31.71845765       -45066.681     0.332
   6   2p3/2  1/2  -2   3     -31.29547045         8615.062     0.333
   6   2p1/2  1/2   1   3     -31.71846158        45067.087    -0.332
   6   2p3/2  3/2  -2   2     -31.29546659        25845.780     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39333017       -21260.919    -1.000
   6   3s1/2  1/2  -1   3      -3.39329785        21261.022     1.000
                                                      0.104    -0.000

   6   3p3/2 -3/2  -2  15      -1.65932542        -2975.516    -1.000
   6   3p3/2 -1/2  -2   3      -1.65931156         -992.563    -0.332
   6   3p1/2 -1/2   1   5      -1.70758046        -5202.057     0.332
   6   3p3/2  1/2  -2   3      -1.65929771          991.130     0.334
   6   3p1/2  1/2   1   3      -1.70759407         5203.446    -0.334
   6   3p3/2  3/2  -2   3      -1.65928387         2975.559     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.133
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000189

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05737530     -2023733.511    -0.991
   7   1s1/2  1/2  -1   2    -392.05736809      2023733.511     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01332861      -180158.712    -0.998
   7   2s1/2  1/2  -1   3     -43.01361474       180157.106     0.998
                                                     -1.606     0.000

   7   2p3/2 -3/2  -2   9     -35.61733172       -30276.057    -0.998
   7   2p3/2 -1/2  -2   3     -35.61740559       -10088.373    -0.333
   7   2p1/2 -1/2   1   5     -36.13776706       -53016.614     0.332
   7   2p3/2  1/2  -2   3     -35.61747949        10095.578     0.332
   7   2p1/2  1/2   1   3     -36.13769479        53009.686    -0.331
   7   2p3/2  3/2  -2   3     -35.61755341        30275.783     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95542460       -25417.121    -1.000
   7   3s1/2  1/2  -1   3      -3.95615383        25417.684     1.000
                                                      0.563    -0.000

   7   3p3/2 -3/2  -2  14      -2.03644573        -3606.315    -1.000
   7   3p3/2 -1/2  -2   4      -2.03667954        -1190.688    -0.343
   7   3p1/2 -1/2   1   5      -2.09849528        -6345.810     0.343
   7   3p3/2  1/2  -2   3      -2.03691514         1213.961     0.323
   7   3p1/2  1/2   1   3      -2.09825877         6322.391    -0.323
   7   3p3/2  3/2  -2   3      -2.03715257         3606.463     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.037
                                      (S)            -1.043
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000106

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22067764     -2312163.099    -0.990
   8   1s1/2  1/2  -1   2    -430.22071935      2312161.749     0.990
                                                     -1.350     0.000

   8   2s1/2 -1/2  -1   7     -48.06103107      -209132.997    -0.998
   8   2s1/2  1/2  -1   3     -48.06928903       209087.043     0.998
                                                    -45.954     0.000

   8   2p3/2 -3/2  -2   9     -40.11660561       -35190.663    -0.998
   8   2p3/2 -1/2  -2   4     -40.11874778       -11630.027    -0.342
   8   2p1/2 -1/2   1   5     -40.75450706       -61978.502     0.341
   8   2p3/2  1/2  -2   3     -40.12090415        11830.842     0.324
   8   2p1/2  1/2   1   3     -40.75239840        61785.566    -0.323
   8   2p3/2  3/2  -2   3     -40.12307499        35182.902     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49364264       -29943.776    -1.000
   8   3s1/2  1/2  -1   3      -4.51300452        29963.728     1.000
                                                     19.951    -0.000

   8   3p3/2 -3/2  -2  14      -2.38617105        -4285.932    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150314        -1229.736    -0.523
   8   3p1/2 -1/2   1   5      -2.47646201        -7770.619     0.523
   8   3p3/2  1/2  -2   4      -2.39761262         1834.292     0.093
   8   3p1/2  1/2   1   4      -2.47032379         7161.551    -0.092
   8   3p3/2  3/2  -2   3      -2.40498842         4290.445     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.234
                                      (S)           -27.353
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001735


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340579059
                  INT       -0.0340579059     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002310890
                  INT       -0.0002310890     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084021
                  INT        0.0000084021     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122711775
                  INT       -0.0122711775     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023242073
                  INT       -0.0023242073     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001024888
                  INT       -0.0001024888     RAT   1.0000000000
 IT   3  charge   DNS        0.0100529681
                  INT        0.0100529681     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053375664
                  INT       -0.0053375664     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000913264
                  INT        0.0000913264     RAT   1.0000000000
 IT   4  charge   DNS        0.0164236415
                  INT        0.0164236415     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045618237
                  INT       -0.0045618237     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000177311
                  INT       -0.0000177311     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652780
                  INT       -0.0338652780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004017940
                  INT       -0.0004017940     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020470
                  INT        0.0000020470     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560747100
                  INT       -0.0560747100     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013048721
                  INT       -0.0013048721     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059237
                  INT        0.0000059237     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556829672
                  INT       -0.0556829672     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003827333
                  INT       -0.0003827333     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001241365
                  INT       -0.0001241365     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440931903
                  INT       -0.0440931903     RAT   1.0000000000
 IT   8  spin     DNS        0.0071231730
                  INT        0.0071231730     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007187547
                  INT       -0.0007187547     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013289
 <SCF>:     TOTDOSEF    27.3291727245  TOTDOSEFX   27.3291727245

 <CHRDNS>:  TOTNOS       9.0000013289  DQ           0.0000013289
 <CHRDNS>:  TOTDOS      27.3291727245  TOTDOSX     27.3291727245


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000133 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.70087019


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.90 s     -0.00
  p    1.3752   1.5323    0.0380  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0585   0.0012  -0.00131 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0128   0.0008  -0.00023  0.00002   -0.01
 sum   3.1790   2.9604    0.1122   0.0002  -0.00096 -0.00002    -1.93 v+c   -1.93
 E_band         1.28620871 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.60 s      1.88
  p    2.3261   0.6544   -0.0051  -0.0013  -0.00009 -0.00006    -0.06 ns    -0.01
  d   17.5340   2.6100   -1.0470  -0.0193   0.05723 -0.00033    -0.01 cor    1.86
  f    0.3588   0.0666    0.0120   0.0007  -0.00009  0.00002   -0.01
 sum  20.3482   3.8943   -1.0375  -0.0206   0.05705 -0.00036    -3.68 v+c   -1.82
 E_band         2.23376350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.35 s      5.89
  p    2.1424   0.7210    0.0087  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   15.9989   3.5947   -0.3219  -0.0616   0.01552  0.00090     0.46 cor    5.86
  f    0.3473   0.0633    0.0118   0.0007  -0.00011  0.00002   -0.01
 sum  18.6136   4.9860   -0.2987  -0.0641   0.01547  0.00087    -5.93 v+c   -0.08
 E_band         2.88156901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.56 s      9.81
  p    2.0731   0.7643    0.0143  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6302   4.5968    0.3387  -0.0992  -0.01270  0.00086     0.74 cor    9.77
  f    0.3356   0.0605    0.0116   0.0007  -0.00010  0.00002   -0.01
 sum  16.1631   6.0629    0.3673  -0.1025  -0.01270  0.00084    -7.84 v+c    1.93
 E_band         3.50837308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3075   1.5378    0.0363  -0.0004  -0.00053  0.00001     0.01 ns    -0.00
  d    1.7665   0.3787   -0.0109  -0.0022   0.00136 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6137   3.0176    0.0387  -0.0026   0.00091  0.00000     1.54 v+c    1.59
 E_band         1.25940168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.64 s      0.13
  p    1.6885   0.7342    0.0236  -0.0017  -0.00074  0.00001     0.02 ns    -0.00
  d   10.6924   2.5892    0.3733  -0.0020  -0.01776  0.00002     0.01 cor    0.13
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9013   3.9425    0.4081  -0.0044  -0.01843  0.00003    -0.59 v+c   -0.46
 E_band         2.15487251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0102  -0.0000  -0.00000 -0.00000     0.39 s     -1.04
  p    1.6165   0.7912    0.0263  -0.0013  -0.00074  0.00001     0.02 ns     0.01
  d   15.9077   3.5850    0.6837   0.0146  -0.02536 -0.00059    -0.22 cor   -1.04
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0358   5.0325    0.7213   0.0127  -0.02603 -0.00059     0.20 v+c   -0.84
 E_band         2.79605214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0027  -0.00000 -0.00000    15.50 s    -27.35
  p    1.6089   0.8218    0.0240   0.0026  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5495   4.6089    1.3484   0.2777   0.07895 -0.00439    -2.87 cor  -27.23
  f    0.2986   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6642   6.1124    1.3841   0.2825   0.07833 -0.00442    12.57 v+c  -14.66
 E_band         3.44799301 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3292   9.0000             0.0237           -0.00078
 E_band         4.87958338 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960414200711748     
 <SCF>:   QEL    21.894287049392009     
 <SCF>:   QEL    22.985996523520559     
 <SCF>:   QEL    24.062932450839202     
 <SCF>:   QEL    13.017571516284592     
 <SCF>:   QEL    21.942463620965295     
 <SCF>:   QEL    23.032496853712473     
 <SCF>:   QEL    24.112359383550441     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00671
       2   721  22  21.89429  -0.10571   0.00000    1  -0.00959   0.00671
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00959   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00959  -0.00671
       6   721  22  21.94246  -0.05754  -0.00000    2   0.00959  -0.00671
       7   721  23  23.03250   0.03250  -0.00000    2   0.00959  -0.00671
       8   721  24  24.11236   0.11236   0.00000    2   0.00959  -0.00671

     total energy       -3090.30456295

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.6618D-04     B =  7.8776D-05
     rms-error for type  2:  V =  1.0841D-04     B =  1.1532D-04
     rms-error for type  3:  V =  1.1379D-04     B =  2.2067D-04
     rms-error for type  4:  V =  1.5690D-04     B =  2.7279D-04
     rms-error for type  5:  V =  2.7124D-04     B =  1.1988D-04
     rms-error for type  6:  V =  6.2389D-05     B =  2.9014D-04
     rms-error for type  7:  V =  1.3694D-04     B =  6.7800D-04
     rms-error for type  8:  V =  2.4613D-04     B =  4.8783D-04
     iter.  43     average:  V =  2.7124D-04     B =  6.7800D-04

     execution time for last iteration        14.175 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  43 ERR 0.271E-03 0.678E-03 EF  0.70087 -0.00000 D  27.329 M   0.0237  -0.0008
     ETOT      -3090.30456295    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386238     2     2    core     -
          Al     1  13   2  s  1/2      -6.750422     2     4    core     -
          Al     1  13   2  p  1/2      -3.993482
          Al     1  13   2  p  3/2      -3.961162     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616191     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126663     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682528
          Ti     2  22   2  p  3/2     -31.259527     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681039
          Ti     2  22   3  p  3/2      -1.632960     6    18    core     -

          V      3  23   1  s  1/2    -392.026762     2     2    core     -
          V      3  23   2  s  1/2     -42.982167     2     4    core     -
          V      3  23   2  p  1/2     -36.106519
          V      3  23   2  p  3/2     -35.586228     6    10    core     -
          V      3  23   3  s  1/2      -3.929448     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202140     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736058
          Cr     4  24   2  p  3/2     -40.102469     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487727     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415164     2     2    core     -
          Al     5  13   2  s  1/2      -6.771672     2     4    core     -
          Al     5  13   2  p  1/2      -4.014992
          Al     5  13   2  p  3/2      -3.982634     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649840     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162881     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718463
          Ti     6  22   2  p  3/2     -31.295475     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057380     2     2    core     -
          V      7  23   2  s  1/2     -43.013474     2     4    core     -
          V      7  23   2  p  1/2     -36.137734
          V      7  23   2  p  3/2     -35.617446     6    10    core     -
          V      7  23   3  s  1/2      -3.955789     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220719     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065168     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753448
          Cr     8  24   2  p  3/2     -40.119849     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503323     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472370
          Cr     8  24   3  p  3/2      -2.395579     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38624811      -345271.124    -0.997
   1   1s1/2  1/2  -1   2    -109.38622761       345271.137     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75043262       -23336.119    -1.000
   1   2s1/2  1/2  -1   3      -6.75041068        23336.104     1.000
                                                     -0.015     0.000

   1   2p3/2 -3/2  -2  18      -3.96117520        -3543.640    -1.000
   1   2p3/2 -1/2  -2   3      -3.96116663        -1182.000    -0.332
   1   2p1/2 -1/2   1   5      -3.99347802        -6004.005     0.332
   1   2p3/2  1/2  -2   3      -3.96115806         1180.429     0.334
   1   2p1/2  1/2   1   3      -3.99348659         6005.576    -0.334
   1   2p3/2  3/2  -2   3      -3.96114950         3543.640     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61619622     -1761355.513    -0.992
   2   1s1/2  1/2  -1   2    -355.61618553      1761355.575     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12686060      -154128.789    -0.999
   2   2s1/2  1/2  -1   3     -38.12646557       154130.899     0.999
                                                      2.110    -0.000

   2   2p3/2 -3/2  -2  10     -31.25968471       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957927        -8620.892    -0.332
   2   2p1/2 -1/2   1   5     -31.68247595       -45062.897     0.331
   2   2p3/2  1/2  -2   3     -31.25947388         8610.103     0.333
   2   2p1/2  1/2   1   3     -31.68257936        45073.324    -0.333
   2   2p3/2  3/2  -2   3     -31.25936854        25846.653     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530366       -21218.306    -1.000
   2   3s1/2  1/2  -1   3      -3.36414436        21218.008     1.000
                                                     -0.298     0.000

   2   3p3/2 -3/2  -2  14      -1.63353303        -2965.647    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314467        -1009.086    -0.312
   2   3p1/2 -1/2   1   5      -1.68085412        -5165.248     0.312
   2   3p3/2  1/2  -2   3      -1.63276253          969.363     0.354
   2   3p1/2  1/2   1   3      -1.68123680         5205.040    -0.354
   2   3p3/2  3/2  -2   3      -1.63238634         2965.568     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.860
                                      (S)             1.875
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000926

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02676965     -2023733.000    -0.991
   3   1s1/2  1/2  -1   2    -392.02675492      2023733.224     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98291399      -180153.683    -0.998
   3   2s1/2  1/2  -1   3     -42.98141952       180161.871     0.998
                                                      8.188    -0.000

   3   2p3/2 -3/2  -2   9     -35.58681724       -30275.380    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642356       -10111.256    -0.331
   3   2p1/2 -1/2   1   5     -36.10632747       -52994.905     0.330
   3   2p3/2  1/2  -2   3     -35.58603047        10072.919     0.335
   3   2p1/2  1/2   1   3     -36.10671245        53031.839    -0.334
   3   2p3/2  3/2  -2   3     -35.58563796        30276.765     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139313       -25386.708    -1.000
   3   3s1/2  1/2  -1   3      -3.92750363        25384.188     1.000
                                                     -2.520     0.000

   3   3p3/2 -3/2  -2  14      -2.01390307        -3598.875    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258002        -1267.994    -0.276
   3   3p1/2 -1/2   1   5      -2.07283137        -6252.266     0.276
   3   3p3/2  1/2  -2   4      -2.01131281         1142.378     0.387
   3   3p1/2  1/2   1   4      -2.07410231         6378.458    -0.386
   3   3p3/2  3/2  -2   3      -2.01009492         3598.285     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.860
                                      (S)             5.893
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001183

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20215344     -2312158.539    -0.990
   4   1s1/2  1/2  -1   2    -430.20212578      2312159.048     0.990
                                                      0.509    -0.000

   4   2s1/2 -1/2  -1   7     -48.04935836      -209100.180    -0.998
   4   2s1/2  1/2  -1   3     -48.04640515       209116.564     0.998
                                                     16.384    -0.000

   4   2p3/2 -3/2  -2   9     -40.10362821       -35184.967    -0.998
   4   2p3/2 -1/2  -2   3     -40.10285369       -11764.953    -0.329
   4   2p1/2 -1/2   1   5     -40.73568218       -61848.010     0.328
   4   2p3/2  1/2  -2   3     -40.10208103        11693.000     0.336
   4   2p1/2  1/2   1   3     -40.73643787        61917.155    -0.335
   4   2p3/2  3/2  -2   3     -40.10131019        35187.732     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49119793       -29942.074    -1.000
   4   3s1/2  1/2  -1   3      -4.48425596        29934.998     1.000
                                                     -7.076     0.000

   4   3p3/2 -3/2  -2  14      -2.38417352        -4284.851    -1.000
   4   3p3/2 -1/2  -2   4      -2.38178721        -1548.045    -0.252
   4   3p1/2 -1/2   1   5      -2.45650414        -7440.903     0.251
   4   3p3/2  1/2  -2   4      -2.37954497         1335.201     0.408
   4   3p1/2  1/2   1   4      -2.45875657         7655.337    -0.408
   4   3p3/2  3/2  -2   3      -2.37742350         4283.259     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.773
                                      (S)             9.818
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000827

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41515926      -345275.640    -0.997
   5   1s1/2  1/2  -1   2    -109.41516885       345275.659     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77166881       -23352.229    -1.000
   5   2s1/2  1/2  -1   2      -6.77167427        23352.258     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98263170        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98263355        -1182.329    -0.333
   5   2p1/2 -1/2   1   5      -4.01499323        -6011.436     0.333
   5   2p3/2  1/2  -2   3      -3.98263541         1182.670     0.333
   5   2p1/2  1/2   1   3      -4.01499136         6011.090    -0.333
   5   2p3/2  3/2  -2   2      -3.98263726         3547.502     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64984752     -1761353.391    -0.992
   6   1s1/2  1/2  -1   2    -355.64983331      1761353.452     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16288511      -154128.453    -0.999
   6   2s1/2  1/2  -1   2     -38.16287720       154128.426     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.29548157       -25845.790    -0.998
   6   2p3/2 -1/2  -2   3     -31.29547750        -8615.472    -0.333
   6   2p1/2 -1/2   1   5     -31.71846067       -45066.675     0.332
   6   2p3/2  1/2  -2   3     -31.29547343         8615.053     0.333
   6   2p1/2  1/2   1   3     -31.71846480        45067.101    -0.332
   6   2p3/2  3/2  -2   2     -31.29546935        25845.783     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39333140       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39329677        21261.022     1.000
                                                      0.103    -0.000

   6   3p3/2 -3/2  -2  15      -1.65932668        -2975.516    -1.000
   6   3p3/2 -1/2  -2   3      -1.65931205         -992.603    -0.332
   6   3p1/2 -1/2   1   5      -1.70758018        -5202.017     0.332
   6   3p3/2  1/2  -2   3      -1.65929743          991.091     0.334
   6   3p1/2  1/2   1   3      -1.70759457         5203.486    -0.334
   6   3p3/2  3/2  -2   3      -1.65928282         2975.559     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.136
                                      (S)             0.137
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000191

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05738403     -2023733.521    -0.991
   7   1s1/2  1/2  -1   2    -392.05737677      2023733.520     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01332905      -180158.737    -0.998
   7   2s1/2  1/2  -1   3     -43.01361977       180157.105     0.998
                                                     -1.632     0.000

   7   2p3/2 -3/2  -2   9     -35.61733331       -30276.062    -0.998
   7   2p3/2 -1/2  -2   3     -35.61740838       -10088.316    -0.333
   7   2p1/2 -1/2   1   5     -36.13777109       -53016.674     0.332
   7   2p3/2  1/2  -2   3     -35.61748348        10095.638     0.332
   7   2p1/2  1/2   1   3     -36.13769764        53009.634    -0.331
   7   2p3/2  3/2  -2   3     -35.61755859        30275.784     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95541850       -25417.116    -1.000
   7   3s1/2  1/2  -1   3      -3.95615957        25417.688     1.000
                                                      0.572    -0.000

   7   3p3/2 -3/2  -2  14      -2.03643984        -3606.314    -1.000
   7   3p3/2 -1/2  -2   4      -2.03667744        -1190.505    -0.344
   7   3p1/2 -1/2   1   5      -2.09849715        -6345.995     0.343
   7   3p3/2  1/2  -2   3      -2.03691688         1214.157     0.323
   7   3p1/2  1/2   1   3      -2.09825678         6322.194    -0.323
   7   3p3/2  3/2  -2   3      -2.03715822         3606.464     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.055
                                      (S)            -1.060
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000109

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22069860     -2312163.118    -0.990
   8   1s1/2  1/2  -1   2    -430.22074032      2312161.767     0.990
                                                     -1.351     0.000

   8   2s1/2 -1/2  -1   7     -48.06103581      -209133.044    -0.998
   8   2s1/2  1/2  -1   3     -48.06930004       209087.055     0.998
                                                    -45.990     0.000

   8   2p3/2 -3/2  -2   9     -40.11661260       -35190.673    -0.998
   8   2p3/2 -1/2  -2   4     -40.11875638       -11629.955    -0.342
   8   2p1/2 -1/2   1   5     -40.75451745       -61978.584     0.341
   8   2p3/2  1/2  -2   3     -40.12091438        11830.923     0.324
   8   2p1/2  1/2   1   3     -40.75240719        61785.502    -0.323
   8   2p3/2  3/2  -2   3     -40.12308687        35182.905     0.998
                                                      0.118     0.000

   8   3s1/2 -1/2  -1  11      -4.49363506       -29943.771    -1.000
   8   3s1/2  1/2  -1   3      -4.51301154        29963.739     1.000
                                                     19.968    -0.000

   8   3p3/2 -3/2  -2  14      -2.38616376        -4285.931    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149922        -1229.649    -0.523
   8   3p1/2 -1/2   1   5      -2.47646551        -7770.708     0.523
   8   3p3/2  1/2  -2   4      -2.39761305         1834.677     0.092
   8   3p1/2  1/2   1   4      -2.47032292         7161.165    -0.092
   8   3p3/2  3/2  -2   3      -2.40499526         4290.447     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.253
                                      (S)           -27.372
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001736


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340577554
                  INT       -0.0340577554     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002314938
                  INT       -0.0002314938     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084123
                  INT        0.0000084123     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122720559
                  INT       -0.0122720559     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023250058
                  INT       -0.0023250058     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001026992
                  INT       -0.0001026992     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530274
                  INT        0.0100530274     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053425914
                  INT       -0.0053425914     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000913781
                  INT        0.0000913781     RAT   1.0000000000
 IT   4  charge   DNS        0.0164238298
                  INT        0.0164238298     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045668876
                  INT       -0.0045668876     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000177394
                  INT       -0.0000177394     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652313
                  INT       -0.0338652313     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004022556
                  INT       -0.0004022556     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020469
                  INT        0.0000020469     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560744326
                  INT       -0.0560744326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013068548
                  INT       -0.0013068548     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059516
                  INT        0.0000059516     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556822233
                  INT       -0.0556822233     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003828708
                  INT       -0.0003828708     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001243958
                  INT       -0.0001243958     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440912748
                  INT       -0.0440912748     RAT   1.0000000000
 IT   8  spin     DNS        0.0071270055
                  INT        0.0071270055     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007193312
                  INT       -0.0007193312     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996267
 <SCF>:     TOTDOSEF    27.3292866124  TOTDOSEFX   27.3292866124

 <CHRDNS>:  TOTNOS       8.9999996267  DQ          -0.0000003733
 <CHRDNS>:  TOTDOS      27.3292866124  TOTDOSX     27.3292866124


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000037 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70087020


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.91 s     -0.00
  p    1.3752   1.5323    0.0380  -0.0011   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0586   0.0012  -0.00131 -0.00001    -0.01 cor   -0.00
  f    0.3600   0.0596    0.0128   0.0008  -0.00023  0.00002   -0.01
 sum   3.1791   2.9604    0.1123   0.0002  -0.00096 -0.00002    -1.93 v+c   -1.93
 E_band         1.28620914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.60 s      1.87
  p    2.3262   0.6544   -0.0051  -0.0013  -0.00009 -0.00006    -0.06 ns    -0.01
  d   17.5342   2.6100   -1.0482  -0.0193   0.05728 -0.00033    -0.01 cor    1.86
  f    0.3588   0.0666    0.0121   0.0007  -0.00009  0.00002   -0.01
 sum  20.3485   3.8943   -1.0387  -0.0206   0.05710 -0.00037    -3.68 v+c   -1.82
 E_band         2.23376267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0011  -0.00000  0.00000    -6.36 s      5.89
  p    2.1424   0.7210    0.0086  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   15.9990   3.5947   -0.3224  -0.0617   0.01554  0.00090     0.46 cor    5.86
  f    0.3473   0.0633    0.0119   0.0007  -0.00011  0.00002   -0.01
 sum  18.6138   4.9860   -0.2993  -0.0642   0.01549  0.00087    -5.94 v+c   -0.08
 E_band         2.88156942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.57 s      9.82
  p    2.0731   0.7643    0.0143  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6303   4.5968    0.3387  -0.0993  -0.01270  0.00086     0.74 cor    9.77
  f    0.3356   0.0605    0.0116   0.0007  -0.00010  0.00002   -0.01
 sum  16.1632   6.0629    0.3673  -0.1026  -0.01270  0.00084    -7.85 v+c    1.92
 E_band         3.50837349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3075   1.5378    0.0363  -0.0004  -0.00053  0.00001     0.01 ns    -0.00
  d    1.7665   0.3787   -0.0110  -0.0022   0.00136 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0005   0.00007 -0.00000    0.01
 sum   3.6138   3.0176    0.0387  -0.0026   0.00091  0.00000     1.54 v+c    1.59
 E_band         1.25940209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.64 s      0.14
  p    1.6885   0.7342    0.0236  -0.0017  -0.00074  0.00001     0.02 ns    -0.00
  d   10.6925   2.5892    0.3735  -0.0020  -0.01778  0.00002     0.01 cor    0.14
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9014   3.9425    0.4083  -0.0044  -0.01845  0.00003    -0.60 v+c   -0.46
 E_band         2.15487318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0102  -0.0000  -0.00000 -0.00000     0.40 s     -1.06
  p    1.6165   0.7912    0.0263  -0.0013  -0.00074  0.00001     0.02 ns     0.01
  d   15.9078   3.5850    0.6846   0.0147  -0.02538 -0.00059    -0.22 cor   -1.05
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0359   5.0325    0.7222   0.0129  -0.02606 -0.00059     0.21 v+c   -0.85
 E_band         2.79605284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0027  -0.00000 -0.00000    15.51 s    -27.37
  p    1.6089   0.8218    0.0240   0.0026  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5494   4.6089    1.3496   0.2779   0.07900 -0.00439    -2.87 cor  -27.25
  f    0.2986   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6641   6.1124    1.3853   0.2827   0.07838 -0.00442    12.58 v+c  -14.67
 E_band         3.44799040 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3293   9.0000             0.0238           -0.00078
 E_band         4.87958367 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960414849811285     
 <SCF>:   QEL    21.894285593451972     
 <SCF>:   QEL    22.985996532082254     
 <SCF>:   QEL    24.062932719251354     
 <SCF>:   QEL    13.017572490579045     
 <SCF>:   QEL    21.942464467291028     
 <SCF>:   QEL    23.032497497480932     
 <SCF>:   QEL    24.112355361426385     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00958   0.00671
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94246  -0.05754   0.00000    2   0.00958  -0.00671
       7   721  23  23.03250   0.03250  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11236   0.11236   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456295

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.6041D-04     B =  7.6155D-05
     rms-error for type  2:  V =  9.6281D-05     B =  1.0956D-04
     rms-error for type  3:  V =  1.0907D-04     B =  2.2215D-04
     rms-error for type  4:  V =  1.5085D-04     B =  2.7029D-04
     rms-error for type  5:  V =  2.6612D-04     B =  1.1775D-04
     rms-error for type  6:  V =  5.2489D-05     B =  2.8529D-04
     rms-error for type  7:  V =  1.2401D-04     B =  6.6681D-04
     rms-error for type  8:  V =  2.0096D-04     B =  4.9098D-04
     iter.  44     average:  V =  2.6612D-04     B =  6.6681D-04

     execution time for last iteration        14.172 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  44 ERR 0.266E-03 0.667E-03 EF  0.70087  0.00000 D  27.329 M   0.0238  -0.0008
     ETOT      -3090.30456295    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386275     2     2    core     -
          Al     1  13   2  s  1/2      -6.750433     2     4    core     -
          Al     1  13   2  p  1/2      -3.993494
          Al     1  13   2  p  3/2      -3.961174     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126735     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682609
          Ti     2  22   2  p  3/2     -31.259607     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364732     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681046
          Ti     2  22   3  p  3/2      -1.632966     6    18    core     -

          V      3  23   1  s  1/2    -392.026906     2     2    core     -
          V      3  23   2  s  1/2     -42.982234     2     4    core     -
          V      3  23   2  p  1/2     -36.106596
          V      3  23   2  p  3/2     -35.586303     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202361     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047976     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736169
          Cr     4  24   2  p  3/2     -40.102579     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487730     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457501
          Cr     4  24   3  p  3/2      -2.380801     6    18    core     -

          Al     5  13   1  s  1/2    -109.415191     2     2    core     -
          Al     5  13   2  s  1/2      -6.771692     2     4    core     -
          Al     5  13   2  p  1/2      -4.015012
          Al     5  13   2  p  3/2      -3.982654     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649919     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162904     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718492
          Ti     6  22   2  p  3/2     -31.295504     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707588
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057465     2     2    core     -
          V      7  23   2  s  1/2     -43.013501     2     4    core     -
          V      7  23   2  p  1/2     -36.137768
          V      7  23   2  p  3/2     -35.617479     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220921     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065243     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753539
          Cr     8  24   2  p  3/2     -40.119940     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503320     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472368
          Cr     8  24   3  p  3/2      -2.395577     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38628559      -345271.170    -0.997
   1   1s1/2  1/2  -1   2    -109.38626398       345271.185     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044497       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75042174        23336.114     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118761        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117851        -1182.050    -0.332
   1   2p1/2 -1/2   1   5      -3.99348941        -6003.962     0.332
   1   2p3/2  1/2  -2   3      -3.96116941         1180.381     0.334
   1   2p1/2  1/2   1   3      -3.99349851         6005.630    -0.334
   1   2p3/2  3/2  -2   3      -3.96116032         3543.644     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635050     -1761355.625    -0.992
   2   1s1/2  1/2  -1   2    -355.61633962      1761355.687     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12693158      -154128.962    -0.999
   2   2s1/2  1/2  -1   3     -38.12653785       154131.064     0.999
                                                      2.102    -0.000

   2   2p3/2 -3/2  -2  10     -31.25976508       -25846.334    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965996        -8620.888    -0.332
   2   2p1/2 -1/2   1   5     -31.68255765       -45062.978     0.331
   2   2p3/2  1/2  -2   3     -31.25955490         8610.132     0.333
   2   2p1/2  1/2   1   3     -31.68266074        45073.373    -0.333
   2   2p3/2  3/2  -2   3     -31.25944988        25846.690     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530940       -21218.375    -1.000
   2   3s1/2  1/2  -1   3      -3.36415469        21218.075     1.000
                                                     -0.300     0.000

   2   3p3/2 -3/2  -2  14      -1.63353734        -2965.661    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315060        -1009.003    -0.312
   2   3p1/2 -1/2   1   5      -1.68086176        -5165.359     0.312
   2   3p3/2  1/2  -2   3      -1.63277004          969.443     0.354
   2   3p1/2  1/2   1   3      -1.68124287         5204.989    -0.354
   2   3p3/2  3/2  -2   3      -1.63239537         2965.581     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.849
                                      (S)             1.863
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000920

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691381     -2023733.109    -0.991
   3   1s1/2  1/2  -1   2    -392.02689881      2023733.335     0.991
                                                      0.226    -0.000

   3   2s1/2 -1/2  -1   7     -42.98298760      -180153.817    -0.998
   3   2s1/2  1/2  -1   3     -42.98147986       180162.076     0.998
                                                      8.260    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689838       -30275.411    -0.998
   3   2p3/2 -1/2  -2   3     -35.58650119       -10111.441    -0.331
   3   2p1/2 -1/2   1   5     -36.10640236       -52994.804     0.330
   3   2p3/2  1/2  -2   3     -35.58610459        10072.762     0.335
   3   2p1/2  1/2   1   3     -36.10679077        53032.067    -0.334
   3   2p3/2  3/2  -2   3     -35.58570859        30276.809     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93141437       -25386.785    -1.000
   3   3s1/2  1/2  -1   3      -3.92749031        25384.244     1.000
                                                     -2.540     0.000

   3   3p3/2 -3/2  -2  14      -2.01392304        -3598.891    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258773        -1268.659    -0.276
   3   3p1/2 -1/2   1   5      -2.07282995        -6251.625     0.276
   3   3p3/2  1/2  -2   4      -2.01130929         1141.923     0.387
   3   3p1/2  1/2   1   4      -2.07411215         6378.943    -0.387
   3   3p3/2  3/2  -2   3      -2.01008103         3598.295     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.912
                                      (S)             5.945
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001194

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20237505     -2312158.714    -0.990
   4   1s1/2  1/2  -1   2    -430.20234687      2312159.225     0.990
                                                      0.512    -0.000

   4   2s1/2 -1/2  -1   7     -48.04945748      -209100.445    -0.998
   4   2s1/2  1/2  -1   3     -48.04649407       209116.881     0.998
                                                     16.436    -0.000

   4   2p3/2 -3/2  -2   9     -40.10374168       -35185.026    -0.998
   4   2p3/2 -1/2  -2   3     -40.10296443       -11765.103    -0.329
   4   2p1/2 -1/2   1   5     -40.73579153       -61847.998     0.328
   4   2p3/2  1/2  -2   3     -40.10218904        11692.896     0.336
   4   2p1/2  1/2   1   3     -40.73654989        61917.388    -0.335
   4   2p3/2  3/2  -2   3     -40.10141550        35187.801     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49121407       -29942.142    -1.000
   4   3s1/2  1/2  -1   3      -4.48424592        29935.067     1.000
                                                     -7.075     0.000

   4   3p3/2 -3/2  -2  14      -2.38418943        -4284.865    -1.000
   4   3p3/2 -1/2  -2   4      -2.38179328        -1548.572    -0.251
   4   3p1/2 -1/2   1   5      -2.45650387        -7440.405     0.251
   4   3p3/2  1/2  -2   4      -2.37954237         1334.894     0.408
   4   3p1/2  1/2   1   4      -2.45876497         7655.672    -0.408
   4   3p3/2  3/2  -2   3      -2.37741313         4283.273     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.828
                                      (S)             9.873
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000833

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41518706      -345275.675    -0.997
   5   1s1/2  1/2  -1   2    -109.41519587       345275.695     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169020       -23352.218    -1.000
   5   2s1/2  1/2  -1   2      -6.77169470        23352.248     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265177        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98265322        -1182.365    -0.333
   5   2p1/2 -1/2   1   5      -4.01501249        -6011.398     0.333
   5   2p3/2  1/2  -2   3      -3.98265468         1182.633     0.333
   5   2p1/2  1/2   1   3      -4.01501102         6011.124    -0.333
   5   2p3/2  3/2  -2   2      -3.98265613         3547.501     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64992569     -1761353.474    -0.992
   6   1s1/2  1/2  -1   2    -355.64991133      1761353.536     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16291231      -154128.533    -0.999
   6   2s1/2  1/2  -1   2     -38.16289658       154128.547     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.29551370       -25845.810    -0.998
   6   2p3/2 -1/2  -2   4     -31.29550755        -8615.586    -0.333
   6   2p1/2 -1/2   1   5     -31.71848909       -45066.612     0.332
   6   2p3/2  1/2  -2   3     -31.29550140         8614.954     0.333
   6   2p1/2  1/2   1   3     -31.71849526        45067.244    -0.332
   6   2p3/2  3/2  -2   2     -31.29549525        25845.810     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39334325       -21260.913    -1.000
   6   3s1/2  1/2  -1   3      -3.39328538        21261.012     1.000
                                                      0.099    -0.000

   6   3p3/2 -3/2  -2  15      -1.65933881        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65931647         -993.004    -0.332
   6   3p1/2 -1/2   1   5      -1.70757690        -5201.614     0.332
   6   3p3/2  1/2  -2   3      -1.65929414          990.692     0.334
   6   3p1/2  1/2   1   3      -1.70759900         5203.883    -0.334
   6   3p3/2  3/2  -2   3      -1.65927184         2975.557     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000208

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05746852     -2023733.614    -0.991
   7   1s1/2  1/2  -1   2    -392.05746081      2023733.609     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01333262      -180158.982    -0.998
   7   2s1/2  1/2  -1   3     -43.01366966       180157.090     0.998
                                                     -1.892     0.000

   7   2p3/2 -3/2  -2   9     -35.61734820       -30276.110    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743533       -10087.737    -0.333
   7   2p1/2 -1/2   1   5     -36.13781049       -53017.285     0.332
   7   2p3/2  1/2  -2   3     -35.61752249        10096.236     0.332
   7   2p1/2  1/2   1   3     -36.13772523        53009.112    -0.331
   7   2p3/2  3/2  -2   3     -35.61760968        30275.788     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95535713       -25417.062    -1.000
   7   3s1/2  1/2  -1   3      -3.95621778        25417.726     1.000
                                                      0.664    -0.000

   7   3p3/2 -3/2  -2  14      -2.03638055        -3606.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.03665636        -1188.655    -0.345
   7   3p1/2 -1/2   1   5      -2.09851629        -6347.852     0.345
   7   3p3/2  1/2  -2   3      -2.03693467         1216.147     0.321
   7   3p1/2  1/2   1   3      -2.09823693         6320.191    -0.321
   7   3p3/2  3/2  -2   3      -2.03721553         3606.474     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.227
                                      (S)            -1.234
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000136

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22089971     -2312163.301    -0.990
   8   1s1/2  1/2  -1   2    -430.22094140      2312161.940     0.990
                                                     -1.361     0.000

   8   2s1/2 -1/2  -1   7     -48.06107893      -209133.505    -0.998
   8   2s1/2  1/2  -1   3     -48.06940751       209087.153     0.998
                                                    -46.352     0.000

   8   2p3/2 -3/2  -2   9     -40.11667774       -35190.765    -0.998
   8   2p3/2 -1/2  -2   4     -40.11883806       -11629.219    -0.342
   8   2p1/2 -1/2   1   5     -40.75461738       -61979.418     0.341
   8   2p3/2  1/2  -2   3     -40.12101280        11831.747     0.324
   8   2p1/2  1/2   1   3     -40.75249075        61784.837    -0.323
   8   2p3/2  3/2  -2   3     -40.12320227        35182.937     0.998
                                                      0.118     0.000

   8   3s1/2 -1/2  -1  11      -4.49355744       -29943.711    -1.000
   8   3s1/2  1/2  -1   3      -4.51308371        29963.855     1.000
                                                     20.144    -0.000

   8   3p3/2 -3/2  -2  14      -2.38608911        -4285.917    -1.000
   8   3p3/2 -1/2  -2   4      -2.39145903        -1228.767    -0.524
   8   3p1/2 -1/2   1   5      -2.47650156        -7771.623     0.524
   8   3p3/2  1/2  -2   4      -2.39761745         1838.633     0.090
   8   3p1/2  1/2   1   4      -2.47031412         7157.202    -0.090
   8   3p3/2  3/2  -2   3      -2.40506553         4290.473     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.449
                                      (S)           -27.569
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001747


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340563648
                  INT       -0.0340563648     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002355894
                  INT       -0.0002355894     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085160
                  INT        0.0000085160     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122803669
                  INT       -0.0122803669     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023336576
                  INT       -0.0023336576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001048132
                  INT       -0.0001048132     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530362
                  INT        0.0100530362     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053941173
                  INT       -0.0053941173     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000919206
                  INT        0.0000919206     RAT   1.0000000000
 IT   4  charge   DNS        0.0164248325
                  INT        0.0164248325     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046186260
                  INT       -0.0046186260     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000178215
                  INT       -0.0000178215     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338648621
                  INT       -0.0338648621     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004069678
                  INT       -0.0004069678     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020460
                  INT        0.0000020460     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560720161
                  INT       -0.0560720161     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013269964
                  INT       -0.0013269964     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000062306
                  INT        0.0000062306     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556750107
                  INT       -0.0556750107     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003841515
                  INT       -0.0003841515     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001270393
                  INT       -0.0001270393     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440715600
                  INT       -0.0440715600     RAT   1.0000000000
 IT   8  spin     DNS        0.0071670078
                  INT        0.0071670078     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007252472
                  INT       -0.0007252472     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999946627
 <SCF>:     TOTDOSEF    27.3303741864  TOTDOSEFX   27.3303741864

 <CHRDNS>:  TOTNOS       8.9999946627  DQ          -0.0000053373
 <CHRDNS>:  TOTDOS      27.3303741864  TOTDOSX     27.3303741864


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000534 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.70087040


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0006  -0.00000  0.00000    -1.94 s      0.00
  p    1.3753   1.5323    0.0383  -0.0011   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0591   0.0012  -0.00132 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0129   0.0008  -0.00023  0.00002   -0.01
 sum   3.1792   2.9604    0.1132   0.0002  -0.00096 -0.00002    -1.97 v+c   -1.97
 E_band         1.28621362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.63 s      1.86
  p    2.3263   0.6544   -0.0056  -0.0013  -0.00009 -0.00006    -0.06 ns    -0.01
  d   17.5360   2.6100   -1.0605  -0.0194   0.05785 -0.00034    -0.02 cor    1.85
  f    0.3588   0.0666    0.0122   0.0007  -0.00009  0.00002   -0.01
 sum  20.3504   3.8943   -1.0514  -0.0206   0.05767 -0.00038    -3.71 v+c   -1.86
 E_band         2.23375837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.43 s      5.95
  p    2.1426   0.7210    0.0083  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   16.0005   3.5947   -0.3281  -0.0623   0.01575  0.00090     0.46 cor    5.91
  f    0.3473   0.0633    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  18.6154   4.9860   -0.3051  -0.0648   0.01570  0.00088    -6.01 v+c   -0.10
 E_band         2.88156820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.65 s      9.87
  p    2.0733   0.7643    0.0141  -0.0025   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6312   4.5968    0.3386  -0.0999  -0.01271  0.00086     0.74 cor    9.83
  f    0.3356   0.0605    0.0117   0.0007  -0.00010  0.00002   -0.01
 sum  16.1643   6.0629    0.3671  -0.1033  -0.01271  0.00084    -7.93 v+c    1.90
 E_band         3.50837254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0130   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3076   1.5378    0.0365  -0.0004  -0.00053  0.00001     0.01 ns    -0.00
  d    1.7666   0.3787   -0.0113  -0.0022   0.00137 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0006   0.00007 -0.00000    0.01
 sum   3.6140   3.0176    0.0387  -0.0027   0.00091 -0.00000     1.54 v+c    1.59
 E_band         1.25940609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0100  -0.0002  -0.00000  0.00000    -0.69 s      0.18
  p    1.6886   0.7342    0.0236  -0.0017  -0.00075  0.00001     0.02 ns    -0.00
  d   10.6929   2.5892    0.3757  -0.0022  -0.01793  0.00003     0.02 cor    0.17
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9020   3.9425    0.4105  -0.0047  -0.01861  0.00003    -0.64 v+c   -0.47
 E_band         2.15487756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0103   0.0000  -0.00000 -0.00000     0.49 s     -1.23
  p    1.6166   0.7912    0.0263  -0.0013  -0.00075  0.00001     0.02 ns     0.01
  d   15.9085   3.5850    0.6938   0.0159  -0.02563 -0.00062    -0.23 cor   -1.23
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0367   5.0325    0.7314   0.0141  -0.02630 -0.00062     0.29 v+c   -0.94
 E_band         2.79606500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0105   0.0027  -0.00000 -0.00000    15.60 s    -27.57
  p    1.6090   0.8218    0.0240   0.0026  -0.00070 -0.00002    -0.06 ns     0.12
  d   21.5484   4.6089    1.3618   0.2799   0.07945 -0.00443    -2.89 cor  -27.45
  f    0.2987   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6633   6.1123    1.3976   0.2848   0.07882 -0.00446    12.64 v+c  -14.80
 E_band         3.44797470 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3304   9.0000             0.0241           -0.00080
 E_band         4.87958723 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960420700334556     
 <SCF>:   QEL    21.894278060948086     
 <SCF>:   QEL    22.985987661296942     
 <SCF>:   QEL    24.062926472532286     
 <SCF>:   QEL    13.017580573861409     
 <SCF>:   QEL    21.942468101231903     
 <SCF>:   QEL    23.032511708135207     
 <SCF>:   QEL    24.112333358721568     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456305

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.4306D-04     B =  5.0909D-05
     rms-error for type  2:  V =  7.2833D-05     B =  5.3204D-05
     rms-error for type  3:  V =  9.6113D-05     B =  2.3663D-04
     rms-error for type  4:  V =  1.3448D-04     B =  2.4777D-04
     rms-error for type  5:  V =  1.9241D-04     B =  9.7278D-05
     rms-error for type  6:  V =  2.4402D-05     B =  2.3658D-04
     rms-error for type  7:  V =  6.7096D-05     B =  5.5410D-04
     rms-error for type  8:  V =  9.2217D-05     B =  5.2442D-04
     iter.  45     average:  V =  1.9241D-04     B =  5.5410D-04

     execution time for last iteration        14.167 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  45 ERR 0.192E-03 0.554E-03 EF  0.70087  0.00000 D  27.330 M   0.0241  -0.0008
     ETOT      -3090.30456305    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386288     2     2    core     -
          Al     1  13   2  s  1/2      -6.750437     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616401     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126760     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682638
          Ti     2  22   2  p  3/2     -31.259636     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681048
          Ti     2  22   3  p  3/2      -1.632968     6    18    core     -

          V      3  23   1  s  1/2    -392.026959     2     2    core     -
          V      3  23   2  s  1/2     -42.982258     2     4    core     -
          V      3  23   2  p  1/2     -36.106624
          V      3  23   2  p  3/2     -35.586331     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202443     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048010     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736210
          Cr     4  24   2  p  3/2     -40.102619     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415202     2     2    core     -
          Al     5  13   2  s  1/2      -6.771700     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649948     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162913     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718503
          Ti     6  22   2  p  3/2     -31.295515     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707588
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057496     2     2    core     -
          V      7  23   2  s  1/2     -43.013511     2     4    core     -
          V      7  23   2  p  1/2     -36.137780
          V      7  23   2  p  3/2     -35.617491     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220994     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065269     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753572
          Cr     8  24   2  p  3/2     -40.119972     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503318     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472367
          Cr     8  24   3  p  3/2      -2.395575     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629887      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38627678       345271.203     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044894       -23336.131    -1.000
   1   2s1/2  1/2  -1   3      -6.75042516        23336.117     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119158        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118225        -1182.071    -0.332
   1   2p1/2 -1/2   1   5      -3.99349294        -6003.943     0.332
   1   2p3/2  1/2  -2   3      -3.96117293         1180.361     0.334
   1   2p1/2  1/2   1   3      -3.99350227         6005.652    -0.334
   1   2p3/2  3/2  -2   3      -3.96116362         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61640611     -1761355.666    -0.992
   2   1s1/2  1/2  -1   2    -355.61639514      1761355.728     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695680      -154129.025    -0.999
   2   2s1/2  1/2  -1   3     -38.12656350       154131.124     0.999
                                                      2.099    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979372       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968871        -8620.887    -0.332
   2   2p1/2 -1/2   1   5     -31.68258675       -45063.006     0.331
   2   2p3/2  1/2  -2   3     -31.25958375         8610.142     0.333
   2   2p1/2  1/2   1   3     -31.68268974        45073.392    -0.333
   2   2p3/2  3/2  -2   3     -31.25947884        25846.703     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531118       -21218.399    -1.000
   2   3s1/2  1/2  -1   3      -3.36415804        21218.098     1.000
                                                     -0.301     0.000

   2   3p3/2 -3/2  -2  14      -1.63353864        -2965.666    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315246        -1008.974    -0.312
   2   3p1/2 -1/2   1   5      -1.68086421        -5165.397     0.312
   2   3p3/2  1/2  -2   3      -1.63277245          969.471     0.354
   2   3p1/2  1/2   1   3      -1.68124478         5204.970    -0.354
   2   3p3/2  3/2  -2   3      -1.63239830         2965.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.845
                                      (S)             1.859
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000918

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02696613     -2023733.149    -0.991
   3   1s1/2  1/2  -1   2    -392.02695100      2023733.376     0.991
                                                      0.227    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301478      -180153.862    -0.998
   3   2s1/2  1/2  -1   3     -42.98150077       180162.156     0.998
                                                      8.293    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692816       -30275.422    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652931       -10111.527    -0.331
   3   2p1/2 -1/2   1   5     -36.10642911       -52994.749     0.330
   3   2p3/2  1/2  -2   3     -35.58613106        10072.686     0.335
   3   2p1/2  1/2   1   3     -36.10681914        53032.168    -0.334
   3   2p3/2  3/2  -2   3     -35.58573340        30276.825     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93142376       -25386.813    -1.000
   3   3s1/2  1/2  -1   3      -3.92748340        25384.262     1.000
                                                     -2.550     0.000

   3   3p3/2 -3/2  -2  14      -2.01393196        -3598.896    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259087        -1268.973    -0.276
   3   3p1/2 -1/2   1   5      -2.07282875        -6251.320     0.275
   3   3p3/2  1/2  -2   4      -2.01130714         1141.708     0.387
   3   3p1/2  1/2   1   4      -2.07411627         6379.168    -0.387
   3   3p3/2  3/2  -2   3      -2.01007398         3598.299     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.937
                                      (S)             5.970
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001199

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20245683     -2312158.778    -0.990
   4   1s1/2  1/2  -1   2    -430.20242843      2312159.291     0.990
                                                      0.513    -0.000

   4   2s1/2 -1/2  -1   7     -48.04949465      -209100.539    -0.998
   4   2s1/2  1/2  -1   3     -48.04652591       209117.003     0.998
                                                     16.463    -0.000

   4   2p3/2 -3/2  -2   9     -40.10378402       -35185.048    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300535       -11765.177    -0.329
   4   2p1/2 -1/2   1   5     -40.73583153       -61847.975     0.328
   4   2p3/2  1/2  -2   3     -40.10222853        11692.839     0.336
   4   2p1/2  1/2   1   3     -40.73659128        61917.492    -0.335
   4   2p3/2  3/2  -2   3     -40.10145357        35187.827     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49122184       -29942.167    -1.000
   4   3s1/2  1/2  -1   3      -4.48424022        29935.090     1.000
                                                     -7.077     0.000

   4   3p3/2 -3/2  -2  14      -2.38419711        -4284.870    -1.000
   4   3p3/2 -1/2  -2   4      -2.38179594        -1548.840    -0.251
   4   3p1/2 -1/2   1   5      -2.45650324        -7440.146     0.251
   4   3p3/2  1/2  -2   4      -2.37954060         1334.737     0.408
   4   3p1/2  1/2   1   4      -2.45876877         7655.839    -0.408
   4   3p3/2  3/2  -2   3      -2.37740739         4283.277     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.854
                                      (S)             9.899
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000835

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41519735      -345275.689    -0.997
   5   1s1/2  1/2  -1   2    -109.41520584       345275.709     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169794       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170205        23352.244     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265900        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266029        -1182.380    -0.333
   5   2p1/2 -1/2   1   5      -4.01501939        -6011.382     0.333
   5   2p3/2  1/2  -2   3      -3.98266158         1182.618     0.333
   5   2p1/2  1/2   1   3      -4.01501808         6011.138    -0.333
   5   2p3/2  3/2  -2   2      -3.98266288         3547.500     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995487     -1761353.506    -0.992
   6   1s1/2  1/2  -1   2    -355.64994045      1761353.568     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292257      -154128.561    -0.999
   6   2s1/2  1/2  -1   2     -38.16290346       154128.594     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552576       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29551871        -8615.635    -0.333
   6   2p1/2 -1/2   1   5     -31.71849952       -45066.583     0.332
   6   2p3/2  1/2  -2   3     -31.29551166         8614.911     0.333
   6   2p1/2  1/2   1   3     -31.71850657        45067.303    -0.332
   6   2p3/2  3/2  -2   2     -31.29550462        25845.820     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39334823       -21260.911    -1.000
   6   3s1/2  1/2  -1   3      -3.39328031        21261.008     1.000
                                                      0.097    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934391        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65931823         -993.177    -0.332
   6   3p1/2 -1/2   1   5      -1.70757534        -5201.440     0.332
   6   3p3/2  1/2  -2   3      -1.65929257          990.520     0.335
   6   3p1/2  1/2   1   3      -1.70760077         5204.055    -0.334
   6   3p3/2  3/2  -2   3      -1.65926694         2975.557     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.191
                                      (S)             0.193
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000216

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749967     -2023733.649    -0.991
   7   1s1/2  1/2  -1   2    -392.05749176      2023733.642     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01333182      -180159.083    -0.998
   7   2s1/2  1/2  -1   3     -43.01368927       180157.076     0.998
                                                     -2.007     0.000

   7   2p3/2 -3/2  -2   9     -35.61735198       -30276.130    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744443       -10087.481    -0.333
   7   2p1/2 -1/2   1   5     -36.13782504       -53017.551     0.332
   7   2p3/2  1/2  -2   3     -35.61753691        10096.498     0.332
   7   2p1/2  1/2   1   3     -36.13773458        53008.880    -0.331
   7   2p3/2  3/2  -2   3     -35.61762942        30275.788     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95532955       -25417.039    -1.000
   7   3s1/2  1/2  -1   3      -3.95624289        25417.742     1.000
                                                      0.704    -0.000

   7   3p3/2 -3/2  -2  14      -2.03635386        -3606.297    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664648        -1187.843    -0.346
   7   3p1/2 -1/2   1   5      -2.09852419        -6348.667     0.346
   7   3p3/2  1/2  -2   3      -2.03694191         1217.027     0.320
   7   3p1/2  1/2   1   3      -2.09822765         6319.305    -0.320
   7   3p3/2  3/2  -2   3      -2.03724022         3606.478     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.304
                                      (S)            -1.311
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000148

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22097284     -2312163.370    -0.990
   8   1s1/2  1/2  -1   2    -430.22101454      2312162.004     0.990
                                                     -1.366     0.000

   8   2s1/2 -1/2  -1   7     -48.06109032      -209133.693    -0.998
   8   2s1/2  1/2  -1   3     -48.06944861       209087.174     0.998
                                                    -46.519     0.000

   8   2p3/2 -3/2  -2   9     -40.11669796       -35190.803    -0.998
   8   2p3/2 -1/2  -2   4     -40.11886591       -11628.878    -0.342
   8   2p1/2 -1/2   1   5     -40.75465356       -61979.793     0.341
   8   2p3/2  1/2  -2   3     -40.12104840        11832.126     0.324
   8   2p1/2  1/2   1   3     -40.75251937        61784.521    -0.322
   8   2p3/2  3/2  -2   3     -40.12324571        35182.946     0.998
                                                      0.119     0.000

   8   3s1/2 -1/2  -1  11      -4.49352074       -29943.678    -1.000
   8   3s1/2  1/2  -1   3      -4.51311622        29963.901     1.000
                                                     20.224    -0.000

   8   3p3/2 -3/2  -2  14      -2.38605382        -4285.909    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143964        -1228.362    -0.525
   8   3p1/2 -1/2   1   5      -2.47651744        -7772.040     0.525
   8   3p3/2  1/2  -2   4      -2.39761865         1840.465     0.090
   8   3p1/2  1/2   1   4      -2.47030930         7155.364    -0.089
   8   3p3/2  3/2  -2   3      -2.40509723         4290.483     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.541
                                      (S)           -27.661
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001752


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340557419
                  INT       -0.0340557419     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002374275
                  INT       -0.0002374275     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085629
                  INT        0.0000085629     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122839761
                  INT       -0.0122839761     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023379629
                  INT       -0.0023379629     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057502
                  INT       -0.0001057502     RAT   1.0000000000
 IT   3  charge   DNS        0.0100533005
                  INT        0.0100533005     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054178336
                  INT       -0.0054178336     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000921825
                  INT        0.0000921825     RAT   1.0000000000
 IT   4  charge   DNS        0.0164253507
                  INT        0.0164253507     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046422013
                  INT       -0.0046422013     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000178622
                  INT       -0.0000178622     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338646861
                  INT       -0.0338646861     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004091131
                  INT       -0.0004091131     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020464
                  INT        0.0000020464     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560709168
                  INT       -0.0560709168     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013360482
                  INT       -0.0013360482     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063562
                  INT        0.0000063562     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556719637
                  INT       -0.0556719637     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003847000
                  INT       -0.0003847000     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001282209
                  INT       -0.0001282209     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440628067
                  INT       -0.0440628067     RAT   1.0000000000
 IT   8  spin     DNS        0.0071859840
                  INT        0.0071859840     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007279649
                  INT       -0.0007279649     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999944264
 <SCF>:     TOTDOSEF    27.3307688946  TOTDOSEFX   27.3307688946

 <CHRDNS>:  TOTNOS       8.9999944264  DQ          -0.0000055736
 <CHRDNS>:  TOTDOS      27.3307688946  TOTDOSX     27.3307688946


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000557 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.70087060


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -1.96 s      0.00
  p    1.3753   1.5323    0.0384  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0594   0.0012  -0.00133 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0130   0.0008  -0.00023  0.00002   -0.01
 sum   3.1792   2.9604    0.1136   0.0002  -0.00097 -0.00002    -1.98 v+c   -1.98
 E_band         1.28621563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.64 s      1.86
  p    2.3264   0.6544   -0.0058  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5368   2.6100   -1.0661  -0.0194   0.05811 -0.00035    -0.02 cor    1.84
  f    0.3588   0.0666    0.0122   0.0007  -0.00009  0.00002   -0.01
 sum  20.3513   3.8943   -1.0572  -0.0206   0.05792 -0.00038    -3.72 v+c   -1.88
 E_band         2.23375654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.47 s      5.97
  p    2.1427   0.7210    0.0082  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   16.0010   3.5947   -0.3306  -0.0625   0.01585  0.00091     0.46 cor    5.94
  f    0.3473   0.0633    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  18.6160   4.9860   -0.3077  -0.0651   0.01579  0.00088    -6.04 v+c   -0.11
 E_band         2.88157157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.69 s      9.90
  p    2.0734   0.7643    0.0140  -0.0026   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6315   4.5968    0.3386  -0.1002  -0.01272  0.00086     0.74 cor    9.85
  f    0.3356   0.0605    0.0117   0.0007  -0.00010  0.00002   -0.01
 sum  16.1646   6.0629    0.3671  -0.1036  -0.01272  0.00084    -7.96 v+c    1.89
 E_band         3.50837731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0130   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3076   1.5378    0.0366  -0.0004  -0.00054  0.00001     0.01 ns    -0.00
  d    1.7667   0.3787   -0.0114  -0.0022   0.00137 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0006   0.00007 -0.00000    0.01
 sum   3.6141   3.0176    0.0387  -0.0027   0.00091 -0.00000     1.54 v+c    1.59
 E_band         1.25940800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0100  -0.0002  -0.00000  0.00000    -0.71 s      0.19
  p    1.6887   0.7342    0.0235  -0.0017  -0.00075  0.00001     0.03 ns    -0.00
  d   10.6931   2.5892    0.3767  -0.0023  -0.01801  0.00003     0.02 cor    0.19
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9022   3.9425    0.4116  -0.0048  -0.01868  0.00003    -0.66 v+c   -0.47
 E_band         2.15488095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0103   0.0000  -0.00000 -0.00000     0.53 s     -1.31
  p    1.6166   0.7912    0.0263  -0.0013  -0.00075  0.00001     0.02 ns     0.01
  d   15.9087   3.5850    0.6980   0.0165  -0.02574 -0.00064    -0.24 cor   -1.30
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0370   5.0325    0.7356   0.0146  -0.02642 -0.00064     0.32 v+c   -0.98
 E_band         2.79606590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0106   0.0027  -0.00000 -0.00000    15.64 s    -27.66
  p    1.6091   0.8218    0.0240   0.0026  -0.00070 -0.00002    -0.06 ns     0.12
  d   21.5479   4.6089    1.3675   0.2809   0.07966 -0.00445    -2.90 cor  -27.54
  f    0.2987   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6628   6.1123    1.4033   0.2857   0.07903 -0.00447    12.68 v+c  -14.86
 E_band         3.44796447 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3308   9.0000             0.0243           -0.00081
 E_band         4.87958961 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960421955224332     
 <SCF>:   QEL    21.894274350307317     
 <SCF>:   QEL    22.985989855489819     
 <SCF>:   QEL    24.062932383521261     
 <SCF>:   QEL    13.017583159564856     
 <SCF>:   QEL    21.942471644726819     
 <SCF>:   QEL    23.032509209104546     
 <SCF>:   QEL    24.112318352164252     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456309

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.0339D-04     B =  4.1241D-05
     rms-error for type  2:  V =  1.2282D-04     B =  3.1644D-05
     rms-error for type  3:  V =  8.4870D-05     B =  2.4233D-04
     rms-error for type  4:  V =  7.3302D-05     B =  2.4025D-04
     rms-error for type  5:  V =  1.9455D-04     B =  8.9092D-05
     rms-error for type  6:  V =  7.3843D-05     B =  2.1544D-04
     rms-error for type  7:  V =  6.0459D-05     B =  5.0479D-04
     rms-error for type  8:  V =  2.3361D-04     B =  5.3923D-04
     iter.  46     average:  V =  2.3361D-04     B =  5.3923D-04

     execution time for last iteration        14.175 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  46 ERR 0.234E-03 0.539E-03 EF  0.70087  0.00000 D  27.331 M   0.0243  -0.0008
     ETOT      -3090.30456309    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386285     2     2    core     -
          Al     1  13   2  s  1/2      -6.750436     2     4    core     -
          Al     1  13   2  p  1/2      -3.993496
          Al     1  13   2  p  3/2      -3.961176     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616389     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126754     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682632
          Ti     2  22   2  p  3/2     -31.259630     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364734     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681048
          Ti     2  22   3  p  3/2      -1.632968     6    18    core     -

          V      3  23   1  s  1/2    -392.026947     2     2    core     -
          V      3  23   2  s  1/2     -42.982252     2     4    core     -
          V      3  23   2  p  1/2     -36.106617
          V      3  23   2  p  3/2     -35.586324     6    10    core     -
          V      3  23   3  s  1/2      -3.929453     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202426     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736201
          Cr     4  24   2  p  3/2     -40.102610     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487730     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457501
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415200     2     2    core     -
          Al     5  13   2  s  1/2      -6.771698     2     4    core     -
          Al     5  13   2  p  1/2      -4.015017
          Al     5  13   2  p  3/2      -3.982659     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649942     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162911     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718501
          Ti     6  22   2  p  3/2     -31.295513     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393314     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707588
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057490     2     2    core     -
          V      7  23   2  s  1/2     -43.013509     2     4    core     -
          V      7  23   2  p  1/2     -36.137778
          V      7  23   2  p  3/2     -35.617489     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220979     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065263     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753564
          Cr     8  24   2  p  3/2     -40.119964     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503318     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472366
          Cr     8  24   3  p  3/2      -2.395575     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629584      -345271.185    -0.997
   1   1s1/2  1/2  -1   2    -109.38627377       345271.201     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044767       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75042392        23336.116     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119028        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118097        -1182.070    -0.332
   1   2p1/2 -1/2   1   5      -3.99349167        -6003.944     0.332
   1   2p3/2  1/2  -2   3      -3.96117166         1180.362     0.334
   1   2p1/2  1/2   1   3      -3.99350098         6005.651    -0.334
   1   2p3/2  3/2  -2   3      -3.96116236         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61639413     -1761355.658    -0.992
   2   1s1/2  1/2  -1   2    -355.61638316      1761355.720     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695108      -154129.012    -0.999
   2   2s1/2  1/2  -1   3     -38.12655763       154131.111     0.999
                                                      2.100    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978729       -25846.345    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968224        -8620.888    -0.332
   2   2p1/2 -1/2   1   5     -31.68258019       -45063.000     0.331
   2   2p3/2  1/2  -2   3     -31.25957724         8610.139     0.333
   2   2p1/2  1/2   1   3     -31.68268321        45073.389    -0.333
   2   2p3/2  3/2  -2   3     -31.25947229        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531066       -21218.393    -1.000
   2   3s1/2  1/2  -1   3      -3.36415707        21218.091     1.000
                                                     -0.301     0.000

   2   3p3/2 -3/2  -2  14      -1.63353826        -2965.665    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315193        -1008.982    -0.312
   2   3p1/2 -1/2   1   5      -1.68086351        -5165.387     0.312
   2   3p3/2  1/2  -2   3      -1.63277176          969.463     0.354
   2   3p1/2  1/2   1   3      -1.68124423         5204.976    -0.354
   2   3p3/2  3/2  -2   3      -1.63239747         2965.584     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.846
                                      (S)             1.860
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000918

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02695473     -2023733.141    -0.991
   3   1s1/2  1/2  -1   2    -392.02693961      2023733.368     0.991
                                                      0.227    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300928      -180153.849    -0.998
   3   2s1/2  1/2  -1   3     -42.98149492       180162.144     0.998
                                                      8.295    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692196       -30275.419    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652302       -10111.530    -0.331
   3   2p1/2 -1/2   1   5     -36.10642267       -52994.740     0.330
   3   2p3/2  1/2  -2   3     -35.58612467        10072.681     0.335
   3   2p1/2  1/2   1   3     -36.10681279        53032.168    -0.334
   3   2p3/2  3/2  -2   3     -35.58572692        30276.822     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93142350       -25386.806    -1.000
   3   3s1/2  1/2  -1   3      -3.92748222        25384.255     1.000
                                                     -2.551     0.000

   3   3p3/2 -3/2  -2  14      -2.01393180        -3598.895    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259039        -1268.990    -0.276
   3   3p1/2 -1/2   1   5      -2.07282800        -6251.300     0.275
   3   3p3/2  1/2  -2   4      -2.01130636         1141.695     0.387
   3   3p1/2  1/2   1   4      -2.07411582         6379.178    -0.387
   3   3p3/2  3/2  -2   3      -2.01007293         3598.297     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.938
                                      (S)             5.971
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001199

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20244038     -2312158.766    -0.990
   4   1s1/2  1/2  -1   2    -430.20241198      2312159.279     0.990
                                                      0.513    -0.000

   4   2s1/2 -1/2  -1   7     -48.04948758      -209100.517    -0.998
   4   2s1/2  1/2  -1   3     -48.04651803       209116.985     0.998
                                                     16.468    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377578       -35185.043    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299690       -11765.186    -0.329
   4   2p1/2 -1/2   1   5     -40.73582279       -61847.957     0.328
   4   2p3/2  1/2  -2   3     -40.10221988        11692.828     0.336
   4   2p1/2  1/2   1   3     -40.73658274        61917.494    -0.335
   4   2p3/2  3/2  -2   3     -40.10144472        35187.823     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49122197       -29942.161    -1.000
   4   3s1/2  1/2  -1   3      -4.48423857        29935.081     1.000
                                                     -7.080     0.000

   4   3p3/2 -3/2  -2  14      -2.38419727        -4284.869    -1.000
   4   3p3/2 -1/2  -2   4      -2.38179546        -1548.874    -0.251
   4   3p1/2 -1/2   1   5      -2.45650230        -7440.110     0.251
   4   3p3/2  1/2  -2   4      -2.37953955         1334.717     0.408
   4   3p1/2  1/2   1   4      -2.45876840         7655.858    -0.408
   4   3p3/2  3/2  -2   3      -2.37740584         4283.275     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.856
                                      (S)             9.901
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000835

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41519533      -345275.687    -0.997
   5   1s1/2  1/2  -1   2    -109.41520384       345275.707     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169621       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170035        23352.244     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265735        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98265865        -1182.379    -0.333
   5   2p1/2 -1/2   1   5      -4.01501777        -6011.383     0.333
   5   2p3/2  1/2  -2   3      -3.98265996         1182.619     0.333
   5   2p1/2  1/2   1   3      -4.01501644         6011.137    -0.333
   5   2p3/2  3/2  -2   2      -3.98266126         3547.501     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994936     -1761353.500    -0.992
   6   1s1/2  1/2  -1   2    -355.64993493      1761353.563     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292060      -154128.555    -0.999
   6   2s1/2  1/2  -1   2     -38.16290160       154128.587     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552342       -25845.815    -0.998
   6   2p3/2 -1/2  -2   3     -31.29551640        -8615.633    -0.333
   6   2p1/2 -1/2   1   5     -31.71849721       -45066.582     0.332
   6   2p3/2  1/2  -2   3     -31.29550938         8614.912     0.333
   6   2p1/2  1/2   1   3     -31.71850423        45067.299    -0.332
   6   2p3/2  3/2  -2   2     -31.29550237        25845.818     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39334774       -21260.911    -1.000
   6   3s1/2  1/2  -1   3      -3.39328013        21261.008     1.000
                                                      0.098    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934342        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65931784         -993.172    -0.332
   6   3p1/2 -1/2   1   5      -1.70757504        -5201.445     0.332
   6   3p3/2  1/2  -2   3      -1.65929228          990.525     0.335
   6   3p1/2  1/2   1   3      -1.70760038         5204.050    -0.334
   6   3p3/2  3/2  -2   3      -1.65926675         2975.557     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.191
                                      (S)             0.192
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000216

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749426     -2023733.644    -0.991
   7   1s1/2  1/2  -1   2    -392.05748635      2023733.636     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01333026      -180159.075    -0.998
   7   2s1/2  1/2  -1   3     -43.01368750       180157.070     0.998
                                                     -2.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61735000       -30276.128    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744239       -10087.483    -0.333
   7   2p1/2 -1/2   1   5     -36.13782291       -53017.545     0.332
   7   2p3/2  1/2  -2   3     -35.61753481        10096.495     0.332
   7   2p1/2  1/2   1   3     -36.13773251        53008.879    -0.331
   7   2p3/2  3/2  -2   3     -35.61762726        30275.786     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95532986       -25417.039    -1.000
   7   3s1/2  1/2  -1   3      -3.95624263        25417.742     1.000
                                                      0.703    -0.000

   7   3p3/2 -3/2  -2  14      -2.03635413        -3606.297    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664657        -1187.852    -0.346
   7   3p1/2 -1/2   1   5      -2.09852409        -6348.658     0.346
   7   3p3/2  1/2  -2   3      -2.03694181         1217.018     0.320
   7   3p1/2  1/2   1   3      -2.09822773         6319.314    -0.320
   7   3p3/2  3/2  -2   3      -2.03723993         3606.478     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.303
                                      (S)            -1.310
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000148

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22095802     -2312163.358    -0.990
   8   1s1/2  1/2  -1   2    -430.22099974      2312161.992     0.990
                                                     -1.366     0.000

   8   2s1/2 -1/2  -1   7     -48.06108354      -209133.676    -0.998
   8   2s1/2  1/2  -1   3     -48.06944289       209087.152     0.998
                                                    -46.525     0.000

   8   2p3/2 -3/2  -2   9     -40.11669028       -35190.799    -0.998
   8   2p3/2 -1/2  -2   4     -40.11885851       -11628.864    -0.342
   8   2p1/2 -1/2   1   5     -40.75464635       -61979.798     0.341
   8   2p3/2  1/2  -2   3     -40.12104127        11832.138     0.324
   8   2p1/2  1/2   1   3     -40.75251189        61784.501    -0.322
   8   2p3/2  3/2  -2   3     -40.12323887        35182.941     0.998
                                                      0.119     0.000

   8   3s1/2 -1/2  -1  11      -4.49351908       -29943.672    -1.000
   8   3s1/2  1/2  -1   3      -4.51311707        29963.897     1.000
                                                     20.225    -0.000

   8   3p3/2 -3/2  -2  14      -2.38605222        -4285.908    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143862        -1228.346    -0.525
   8   3p1/2 -1/2   1   5      -2.47651771        -7772.054     0.525
   8   3p3/2  1/2  -2   4      -2.39761839         1840.532     0.090
   8   3p1/2  1/2   1   4      -2.47030880         7155.294    -0.089
   8   3p3/2  3/2  -2   3      -2.40509809         4290.482     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.545
                                      (S)           -27.665
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001752


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340557613
                  INT       -0.0340557613     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002374358
                  INT       -0.0002374358     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085637
                  INT        0.0000085637     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122838844
                  INT       -0.0122838844     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023384814
                  INT       -0.0023384814     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057423
                  INT       -0.0001057423     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531299
                  INT        0.0100531299     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054186123
                  INT       -0.0054186123     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000922041
                  INT        0.0000922041     RAT   1.0000000000
 IT   4  charge   DNS        0.0164250834
                  INT        0.0164250834     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046427696
                  INT       -0.0046427696     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000178634
                  INT       -0.0000178634     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338647050
                  INT       -0.0338647050     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004091597
                  INT       -0.0004091597     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020469
                  INT        0.0000020469     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560709937
                  INT       -0.0560709937     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013361337
                  INT       -0.0013361337     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063562
                  INT        0.0000063562     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556719967
                  INT       -0.0556719967     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003846467
                  INT       -0.0003846467     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001282302
                  INT       -0.0001282302     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440624391
                  INT       -0.0440624391     RAT   1.0000000000
 IT   8  spin     DNS        0.0071872834
                  INT        0.0071872834     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007280538
                  INT       -0.0007280538     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977622
 <SCF>:     TOTDOSEF    27.3307464202  TOTDOSEFX   27.3307464202

 <CHRDNS>:  TOTNOS       8.9999977622  DQ          -0.0000022378
 <CHRDNS>:  TOTDOS      27.3307464202  TOTDOSX     27.3307464202


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000224 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70087068


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -1.96 s      0.00
  p    1.3753   1.5323    0.0384  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0594   0.0012  -0.00133 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0130   0.0008  -0.00023  0.00002   -0.01
 sum   3.1792   2.9604    0.1136   0.0002  -0.00097 -0.00002    -1.98 v+c   -1.98
 E_band         1.28621571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.64 s      1.86
  p    2.3264   0.6544   -0.0058  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5367   2.6100   -1.0662  -0.0194   0.05812 -0.00035    -0.02 cor    1.85
  f    0.3588   0.0666    0.0122   0.0007  -0.00009  0.00002   -0.01
 sum  20.3513   3.8943   -1.0573  -0.0206   0.05793 -0.00038    -3.72 v+c   -1.88
 E_band         2.23375731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.47 s      5.97
  p    2.1427   0.7210    0.0082  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   16.0010   3.5947   -0.3306  -0.0626   0.01585  0.00091     0.46 cor    5.94
  f    0.3473   0.0633    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  18.6160   4.9860   -0.3077  -0.0651   0.01579  0.00088    -6.04 v+c   -0.11
 E_band         2.88157104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.69 s      9.90
  p    2.0734   0.7643    0.0140  -0.0026   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6314   4.5968    0.3387  -0.1003  -0.01272  0.00086     0.74 cor    9.86
  f    0.3356   0.0605    0.0117   0.0007  -0.00010  0.00002   -0.01
 sum  16.1646   6.0629    0.3672  -0.1036  -0.01272  0.00085    -7.97 v+c    1.89
 E_band         3.50837510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0130   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3076   1.5378    0.0366  -0.0004  -0.00054  0.00001     0.01 ns    -0.00
  d    1.7667   0.3787   -0.0114  -0.0022   0.00137 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0006   0.00007 -0.00000    0.01
 sum   3.6141   3.0176    0.0387  -0.0027   0.00091 -0.00000     1.54 v+c    1.59
 E_band         1.25940796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0100  -0.0002  -0.00000  0.00000    -0.71 s      0.19
  p    1.6886   0.7342    0.0236  -0.0017  -0.00075  0.00001     0.03 ns    -0.00
  d   10.6931   2.5892    0.3768  -0.0023  -0.01801  0.00003     0.02 cor    0.19
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9022   3.9425    0.4117  -0.0048  -0.01869  0.00003    -0.66 v+c   -0.47
 E_band         2.15488048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0103   0.0000  -0.00000 -0.00000     0.53 s     -1.31
  p    1.6166   0.7912    0.0263  -0.0013  -0.00075  0.00001     0.02 ns     0.01
  d   15.9087   3.5850    0.6981   0.0165  -0.02574 -0.00064    -0.24 cor   -1.30
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0370   5.0325    0.7357   0.0146  -0.02642 -0.00064     0.32 v+c   -0.98
 E_band         2.79606805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0106   0.0027  -0.00000 -0.00000    15.64 s    -27.67
  p    1.6091   0.8218    0.0240   0.0026  -0.00070 -0.00002    -0.06 ns     0.12
  d   21.5479   4.6089    1.3676   0.2809   0.07968 -0.00445    -2.91 cor  -27.54
  f    0.2987   0.0633    0.0013  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6628   6.1123    1.4034   0.2857   0.07905 -0.00448    12.68 v+c  -14.87
 E_band         3.44796845 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3307   9.0000             0.0243           -0.00081
 E_band         4.87959030 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960421164665480     
 <SCF>:   QEL    21.894275626477157     
 <SCF>:   QEL    22.985988915473918     
 <SCF>:   QEL    24.062928071086926     
 <SCF>:   QEL    13.017581737743873     
 <SCF>:   QEL    21.942470128769262     
 <SCF>:   QEL    23.032511908933561     
 <SCF>:   QEL    24.112325420471826     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00959   0.00671
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00671
       8   721  24  24.11233   0.11233  -0.00000    2   0.00959  -0.00671

     total energy       -3090.30456310

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.1093D-04     B =  4.1948D-05
     rms-error for type  2:  V =  8.8459D-05     B =  3.3090D-05
     rms-error for type  3:  V =  7.6259D-05     B =  2.4158D-04
     rms-error for type  4:  V =  1.0099D-04     B =  2.4164D-04
     rms-error for type  5:  V =  1.6293D-04     B =  8.9511D-05
     rms-error for type  6:  V =  3.7352D-05     B =  2.1589D-04
     rms-error for type  7:  V =  7.3225D-05     B =  5.0567D-04
     rms-error for type  8:  V =  1.5999D-04     B =  5.3802D-04
     iter.  47     average:  V =  1.6293D-04     B =  5.3802D-04

     execution time for last iteration        14.175 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  47 ERR 0.163E-03 0.538E-03 EF  0.70087  0.00000 D  27.331 M   0.0243  -0.0008
     ETOT      -3090.30456310    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386288     2     2    core     -
          Al     1  13   2  s  1/2      -6.750436     2     4    core     -
          Al     1  13   2  p  1/2      -3.993496
          Al     1  13   2  p  3/2      -3.961176     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616406     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126762     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682640
          Ti     2  22   2  p  3/2     -31.259638     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364734     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681048
          Ti     2  22   3  p  3/2      -1.632968     6    18    core     -

          V      3  23   1  s  1/2    -392.026963     2     2    core     -
          V      3  23   2  s  1/2     -42.982259     2     4    core     -
          V      3  23   2  p  1/2     -36.106625
          V      3  23   2  p  3/2     -35.586332     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202455     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048014     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736214
          Cr     4  24   2  p  3/2     -40.102623     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487730     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457501
          Cr     4  24   3  p  3/2      -2.380801     6    18    core     -

          Al     5  13   1  s  1/2    -109.415203     2     2    core     -
          Al     5  13   2  s  1/2      -6.771701     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649953     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162914     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718504
          Ti     6  22   2  p  3/2     -31.295516     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393313     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659305     6    18    core     -

          V      7  23   1  s  1/2    -392.057502     2     2    core     -
          V      7  23   2  s  1/2     -43.013512     2     4    core     -
          V      7  23   2  p  1/2     -36.137782
          V      7  23   2  p  3/2     -35.617493     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221004     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065270     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753573
          Cr     8  24   2  p  3/2     -40.119973     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503315     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472364
          Cr     8  24   3  p  3/2      -2.395572     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629968      -345271.193    -0.997
   1   1s1/2  1/2  -1   2    -109.38627730       345271.209     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044808       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75042395        23336.116     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119063        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118117        -1182.084    -0.332
   1   2p1/2 -1/2   1   5      -3.99349172        -6003.930     0.332
   1   2p3/2  1/2  -2   3      -3.96117171         1180.348     0.334
   1   2p1/2  1/2   1   3      -3.99350118         6005.665    -0.334
   1   2p3/2  3/2  -2   3      -3.96116226         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61641144     -1761355.672    -0.992
   2   1s1/2  1/2  -1   2    -355.61640039      1761355.734     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695834      -154129.032    -0.999
   2   2s1/2  1/2  -1   3     -38.12656488       154131.132     0.999
                                                      2.099    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979566       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969060        -8620.890    -0.332
   2   2p1/2 -1/2   1   5     -31.68258862       -45063.007     0.331
   2   2p3/2  1/2  -2   3     -31.25958559         8610.140     0.333
   2   2p1/2  1/2   1   3     -31.68269166        45073.397    -0.333
   2   2p3/2  3/2  -2   3     -31.25948063        25846.705     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531093       -21218.398    -1.000
   2   3s1/2  1/2  -1   3      -3.36415751        21218.095     1.000
                                                     -0.302     0.000

   2   3p3/2 -3/2  -2  14      -1.63353846        -2965.666    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315220        -1008.979    -0.312
   2   3p1/2 -1/2   1   5      -1.68086386        -5165.392     0.312
   2   3p3/2  1/2  -2   3      -1.63277210          969.467     0.354
   2   3p1/2  1/2   1   3      -1.68124451         5204.974    -0.354
   2   3p3/2  3/2  -2   3      -1.63239788         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.844
                                      (S)             1.859
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000917

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02697079     -2023733.155    -0.991
   3   1s1/2  1/2  -1   2    -392.02695558      2023733.383     0.991
                                                      0.228    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301863      -180153.854    -0.998
   3   2s1/2  1/2  -1   3     -42.98149850       180162.181     0.998
                                                      8.327    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693180       -30275.421    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653133       -10111.606    -0.331
   3   2p1/2 -1/2   1   5     -36.10642958       -52994.676     0.330
   3   2p3/2  1/2  -2   3     -35.58613147        10072.609     0.335
   3   2p1/2  1/2   1   3     -36.10682119        53032.247    -0.334
   3   2p3/2  3/2  -2   3     -35.58573220        30276.830     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93143041       -25386.815    -1.000
   3   3s1/2  1/2  -1   3      -3.92747413        25384.255     1.000
                                                     -2.561     0.000

   3   3p3/2 -3/2  -2  14      -2.01393857        -3598.897    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259183        -1269.277    -0.275
   3   3p1/2 -1/2   1   5      -2.07282540        -6251.013     0.275
   3   3p3/2  1/2  -2   4      -2.01130293         1141.496     0.388
   3   3p1/2  1/2   1   4      -2.07411810         6379.379    -0.387
   3   3p3/2  3/2  -2   3      -2.01006500         3598.297     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.961
                                      (S)             5.994
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20246881     -2312158.789    -0.990
   4   1s1/2  1/2  -1   2    -430.20244026      2312159.303     0.990
                                                      0.514    -0.000

   4   2s1/2 -1/2  -1   7     -48.04950180      -209100.540    -0.998
   4   2s1/2  1/2  -1   3     -48.04652617       209117.041     0.998
                                                     16.501    -0.000

   4   2p3/2 -3/2  -2   9     -40.10379146       -35185.049    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301096       -11765.264    -0.329
   4   2p1/2 -1/2   1   5     -40.73583546       -61847.900     0.328
   4   2p3/2  1/2  -2   3     -40.10223234        11692.757     0.336
   4   2p1/2  1/2   1   3     -40.73659698        61917.580    -0.335
   4   2p3/2  3/2  -2   3     -40.10145558        35187.834     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49122894       -29942.170    -1.000
   4   3s1/2  1/2  -1   3      -4.48423068        29935.081     1.000
                                                     -7.088     0.000

   4   3p3/2 -3/2  -2  14      -2.38420422        -4284.871    -1.000
   4   3p3/2 -1/2  -2   4      -2.38179692        -1549.166    -0.251
   4   3p1/2 -1/2   1   5      -2.45650010        -7439.819     0.251
   4   3p3/2  1/2  -2   4      -2.37953619         1334.544     0.409
   4   3p1/2  1/2   1   4      -2.45877104         7656.033    -0.408
   4   3p3/2  3/2  -2   3      -2.37739814         4283.275     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.882
                                      (S)             9.927
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000838

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41519910      -345275.693    -0.997
   5   1s1/2  1/2  -1   2    -109.41520743       345275.714     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169863       -23352.212    -1.000
   5   2s1/2  1/2  -1   2      -6.77170252        23352.242     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265953        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266074        -1182.388    -0.333
   5   2p1/2 -1/2   1   6      -4.01501975        -6011.373     0.333
   5   2p3/2  1/2  -2   3      -3.98266194         1182.610     0.333
   5   2p1/2  1/2   1   3      -4.01501852         6011.146    -0.333
   5   2p3/2  3/2  -2   2      -3.98266314         3547.500     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64996020     -1761353.513    -0.992
   6   1s1/2  1/2  -1   2    -355.64994572      1761353.576     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292447      -154128.564    -0.999
   6   2s1/2  1/2  -1   2     -38.16290306       154128.609     0.999
                                                      0.045    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552789       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29552023        -8615.667    -0.333
   6   2p1/2 -1/2   1   5     -31.71850047       -45066.556     0.332
   6   2p3/2  1/2  -2   3     -31.29551257         8614.880     0.333
   6   2p1/2  1/2   1   3     -31.71850812        45067.337    -0.332
   6   2p3/2  3/2  -2   2     -31.29550491        25845.823     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335071       -21260.909    -1.000
   6   3s1/2  1/2  -1   3      -3.39327591        21261.005     1.000
                                                      0.096    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934646        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65931849         -993.297    -0.332
   6   3p1/2 -1/2   1   5      -1.70757331        -5201.319     0.332
   6   3p3/2  1/2  -2   3      -1.65929054          990.401     0.335
   6   3p1/2  1/2   1   3      -1.70760103         5204.172    -0.335
   6   3p3/2  3/2  -2   3      -1.65926263         2975.556     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.203
                                      (S)             0.205
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750648     -2023733.658    -0.991
   7   1s1/2  1/2  -1   2    -392.05749843      2023733.649     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.01332597      -180159.137    -0.998
   7   2s1/2  1/2  -1   3     -43.01369876       180157.044     0.998
                                                     -2.093     0.000

   7   2p3/2 -3/2  -2   9     -35.61734835       -30276.139    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744479       -10087.287    -0.333
   7   2p1/2 -1/2   1   5     -36.13782941       -53017.742     0.332
   7   2p3/2  1/2  -2   3     -35.61754127        10096.694     0.332
   7   2p1/2  1/2   1   3     -36.13773503        53008.696    -0.331
   7   2p3/2  3/2  -2   3     -35.61763778        30275.783     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95530874       -25417.022    -1.000
   7   3s1/2  1/2  -1   3      -3.95626166        25417.756     1.000
                                                      0.733    -0.000

   7   3p3/2 -3/2  -2  14      -2.03633360        -3606.293    -1.000
   7   3p3/2 -1/2  -2   4      -2.03663884        -1187.235    -0.346
   7   3p1/2 -1/2   1   5      -2.09852994        -6349.279     0.346
   7   3p3/2  1/2  -2   3      -2.03694713         1217.690     0.320
   7   3p1/2  1/2   1   3      -2.09822049         6318.638    -0.320
   7   3p3/2  3/2  -2   3      -2.03725857         3606.481     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.361
                                      (S)            -1.368
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000157

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22098262     -2312163.385    -0.990
   8   1s1/2  1/2  -1   2    -430.22102439      2312162.015     0.990
                                                     -1.370     0.000

   8   2s1/2 -1/2  -1   7     -48.06107734      -209133.789    -0.998
   8   2s1/2  1/2  -1   3     -48.06946265       209087.119     0.998
                                                    -46.670     0.000

   8   2p3/2 -3/2  -2   9     -40.11668904       -35190.820    -0.998
   8   2p3/2 -1/2  -2   4     -40.11886394       -11628.561    -0.342
   8   2p1/2 -1/2   1   5     -40.75465884       -61980.107     0.341
   8   2p3/2  1/2  -2   3     -40.12105347        11832.466     0.324
   8   2p1/2  1/2   1   3     -40.75251775        61784.204    -0.322
   8   2p3/2  3/2  -2   3     -40.12325792        35182.938     0.998
                                                      0.119     0.000

   8   3s1/2 -1/2  -1  11      -4.49348619       -29943.632    -1.000
   8   3s1/2  1/2  -1   3      -4.51314474        29963.925     1.000
                                                     20.293    -0.000

   8   3p3/2 -3/2  -2  14      -2.38602058        -4285.899    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142090        -1227.992    -0.525
   8   3p1/2 -1/2   1   5      -2.47653087        -7772.413     0.525
   8   3p3/2  1/2  -2   4      -2.39761870         1842.139     0.089
   8   3p1/2  1/2   1   4      -2.47030384         7153.678    -0.089
   8   3p3/2  3/2  -2   3      -2.40512514         4290.489     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.626
                                      (S)           -27.747
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001757


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340551338
                  INT       -0.0340551338     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002389167
                  INT       -0.0002389167     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000086021
                  INT        0.0000086021     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122872485
                  INT       -0.0122872485     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023428762
                  INT       -0.0023428762     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001064749
                  INT       -0.0001064749     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531937
                  INT        0.0100531937     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054391051
                  INT       -0.0054391051     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000924599
                  INT        0.0000924599     RAT   1.0000000000
 IT   4  charge   DNS        0.0164256156
                  INT        0.0164256156     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046626889
                  INT       -0.0046626889     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000179004
                  INT       -0.0000179004     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338644983
                  INT       -0.0338644983     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004109564
                  INT       -0.0004109564     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020484
                  INT        0.0000020484     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560698817
                  INT       -0.0560698817     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013434859
                  INT       -0.0013434859     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064596
                  INT        0.0000064596     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556691114
                  INT       -0.0556691114     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003850223
                  INT       -0.0003850223     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001291727
                  INT       -0.0001291727     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440541254
                  INT       -0.0440541254     RAT   1.0000000000
 IT   8  spin     DNS        0.0072051412
                  INT        0.0072051412     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007303855
                  INT       -0.0007303855     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999919397
 <SCF>:     TOTDOSEF    27.3311458827  TOTDOSEFX   27.3311458827

 <CHRDNS>:  TOTNOS       8.9999919397  DQ          -0.0000080603
 <CHRDNS>:  TOTDOS      27.3311458827  TOTDOSX     27.3311458827


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000806 els.
 E_F CORRECTION      0.00000029
 NEW FERMI ENERGY    0.70087098


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -1.97 s      0.00
  p    1.3753   1.5323    0.0385  -0.0012   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0596   0.0012  -0.00133 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0130   0.0008  -0.00023  0.00002   -0.01
 sum   3.1793   2.9604    0.1140   0.0002  -0.00097 -0.00002    -2.00 v+c   -2.00
 E_band         1.28621736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.65 s      1.86
  p    2.3265   0.6544   -0.0060  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5374   2.6100   -1.0710  -0.0194   0.05834 -0.00035    -0.02 cor    1.84
  f    0.3588   0.0666    0.0123   0.0007  -0.00009  0.00002   -0.01
 sum  20.3521   3.8943   -1.0621  -0.0207   0.05815 -0.00038    -3.74 v+c   -1.89
 E_band         2.23375622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.50 s      5.99
  p    2.1428   0.7210    0.0081  -0.0021   0.00005 -0.00005    -0.03 ns    -0.03
  d   16.0016   3.5947   -0.3326  -0.0628   0.01592  0.00091     0.47 cor    5.96
  f    0.3473   0.0633    0.0121   0.0007  -0.00010  0.00002   -0.01
 sum  18.6166   4.9860   -0.3097  -0.0654   0.01586  0.00088    -6.07 v+c   -0.11
 E_band         2.88157203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.72 s      9.93
  p    2.0734   0.7643    0.0139  -0.0026   0.00010 -0.00004    -0.01 ns    -0.04
  d   13.6318   4.5968    0.3389  -0.1006  -0.01274  0.00087     0.75 cor    9.88
  f    0.3356   0.0605    0.0118   0.0007  -0.00010  0.00002   -0.01
 sum  16.1650   6.0629    0.3674  -0.1039  -0.01274  0.00085    -8.00 v+c    1.89
 E_band         3.50837795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0131   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3076   1.5378    0.0368  -0.0004  -0.00054  0.00001     0.01 ns    -0.00
  d    1.7667   0.3787   -0.0115  -0.0022   0.00138 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0005  -0.0006   0.00007 -0.00000    0.01
 sum   3.6141   3.0176    0.0387  -0.0027   0.00091 -0.00000     1.54 v+c    1.59
 E_band         1.25940932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0100  -0.0002  -0.00000  0.00000    -0.72 s      0.20
  p    1.6887   0.7342    0.0236  -0.0017  -0.00075  0.00001     0.03 ns    -0.00
  d   10.6933   2.5892    0.3778  -0.0024  -0.01807  0.00003     0.02 cor    0.20
  f    0.3241   0.0693    0.0013  -0.0006   0.00007 -0.00001    0.01
 sum  12.9025   3.9425    0.4127  -0.0049  -0.01875  0.00003    -0.67 v+c   -0.47
 E_band         2.15488251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0103   0.0000  -0.00000 -0.00000     0.56 s     -1.37
  p    1.6167   0.7912    0.0263  -0.0013  -0.00075  0.00001     0.02 ns     0.01
  d   15.9090   3.5850    0.7016   0.0169  -0.02584 -0.00065    -0.24 cor   -1.36
  f    0.3111   0.0663    0.0011  -0.0005   0.00007 -0.00001    0.01
 sum  18.0373   5.0325    0.7393   0.0150  -0.02652 -0.00065     0.35 v+c   -1.01
 E_band         2.79607082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0106   0.0027  -0.00000 -0.00000    15.68 s    -27.75
  p    1.6091   0.8218    0.0240   0.0026  -0.00070 -0.00002    -0.06 ns     0.12
  d   21.5473   4.6089    1.3725   0.2818   0.07988 -0.00446    -2.91 cor  -27.63
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6623   6.1123    1.4083   0.2866   0.07924 -0.00449    12.71 v+c  -14.92
 E_band         3.44796647 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3311   9.0000             0.0244           -0.00081
 E_band         4.87959334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960420395373371     
 <SCF>:   QEL    21.894273402911285     
 <SCF>:   QEL    22.985987686377754     
 <SCF>:   QEL    24.062930750230556     
 <SCF>:   QEL    13.017581007863713     
 <SCF>:   QEL    21.942470586138164     
 <SCF>:   QEL    23.032511621892276     
 <SCF>:   QEL    24.112324920590250     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00959   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00959   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00671
       8   721  24  24.11232   0.11232   0.00000    2   0.00959  -0.00671

     total energy       -3090.30456313

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  8.0257D-05     B =  3.6469D-05
     rms-error for type  2:  V =  9.7992D-05     B =  2.2414D-05
     rms-error for type  3:  V =  7.5363D-05     B =  2.4434D-04
     rms-error for type  4:  V =  5.4967D-05     B =  2.3919D-04
     rms-error for type  5:  V =  1.2156D-04     B =  8.4208D-05
     rms-error for type  6:  V =  3.6263D-05     B =  2.0035D-04
     rms-error for type  7:  V =  6.3188D-05     B =  4.6892D-04
     rms-error for type  8:  V =  1.4624D-04     B =  5.4722D-04
     iter.  48     average:  V =  1.4624D-04     B =  5.4722D-04

     execution time for last iteration        14.188 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  48 ERR 0.146E-03 0.547E-03 EF  0.70087  0.00000 D  27.331 M   0.0244  -0.0008
     ETOT      -3090.30456313    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386300     2     2    core     -
          Al     1  13   2  s  1/2      -6.750435     2     4    core     -
          Al     1  13   2  p  1/2      -3.993495
          Al     1  13   2  p  3/2      -3.961175     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616461     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126784     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682666
          Ti     2  22   2  p  3/2     -31.259664     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681049
          Ti     2  22   3  p  3/2      -1.632969     6    18    core     -

          V      3  23   1  s  1/2    -392.027014     2     2    core     -
          V      3  23   2  s  1/2     -42.982278     2     4    core     -
          V      3  23   2  p  1/2     -36.106648
          V      3  23   2  p  3/2     -35.586355     6    10    core     -
          V      3  23   3  s  1/2      -3.929449     2    12    core     -
          V      3  23   3  p  1/2      -2.073415
          V      3  23   3  p  3/2      -2.011999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202548     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736257
          Cr     4  24   2  p  3/2     -40.102666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415216     2     2    core     -
          Al     5  13   2  s  1/2      -6.771708     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649990     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162922     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718516
          Ti     6  22   2  p  3/2     -31.295528     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707585
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057545     2     2    core     -
          V      7  23   2  s  1/2     -43.013524     2     4    core     -
          V      7  23   2  p  1/2     -36.137798
          V      7  23   2  p  3/2     -35.617509     6    10    core     -
          V      7  23   3  s  1/2      -3.955781     2    12    core     -
          V      7  23   3  p  1/2      -2.098368
          V      7  23   3  p  3/2      -2.036792     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065288     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753600
          Cr     8  24   2  p  3/2     -40.119999     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503303     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472353
          Cr     8  24   3  p  3/2      -2.395562     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631164      -345271.221    -0.997
   1   1s1/2  1/2  -1   2    -109.38628790       345271.239     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044818       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75042249        23336.114     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119046        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118036        -1182.142    -0.332
   1   2p1/2 -1/2   1   5      -3.99349029        -6003.873     0.332
   1   2p3/2  1/2  -2   3      -3.96117027         1180.291     0.334
   1   2p1/2  1/2   1   3      -3.99350039         6005.724    -0.334
   1   2p3/2  3/2  -2   3      -3.96116019         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61646627     -1761355.718    -0.992
   2   1s1/2  1/2  -1   2    -355.61645490      1761355.780     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12698082      -154129.098    -0.999
   2   2s1/2  1/2  -1   3     -38.12658689       154131.198     0.999
                                                      2.100    -0.000

   2   2p3/2 -3/2  -2  10     -31.25982170       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971648        -8620.903    -0.332
   2   2p1/2 -1/2   1   5     -31.68261461       -45063.024     0.331
   2   2p3/2  1/2  -2   3     -31.25961131         8610.137     0.333
   2   2p1/2  1/2   1   3     -31.68271781        45073.430    -0.333
   2   2p3/2  3/2  -2   3     -31.25950619        25846.720     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531204       -21218.410    -1.000
   2   3s1/2  1/2  -1   3      -3.36415816        21218.103     1.000
                                                     -0.307     0.000

   2   3p3/2 -3/2  -2  14      -1.63353946        -2965.668    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315311        -1008.984    -0.312
   2   3p1/2 -1/2   1   5      -1.68086472        -5165.390     0.312
   2   3p3/2  1/2  -2   3      -1.63277293          969.463     0.354
   2   3p1/2  1/2   1   3      -1.68124546         5204.982    -0.354
   2   3p3/2  3/2  -2   3      -1.63239862         2965.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.841
                                      (S)             1.855
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000915

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702160     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02700599      2023733.432     0.991
                                                      0.231    -0.000

   3   2s1/2 -1/2  -1   7     -42.98305118      -180153.852    -0.998
   3   2s1/2  1/2  -1   3     -42.98150481       180162.322     0.998
                                                      8.469    -0.000

   3   2p3/2 -3/2  -2   9     -35.58696514       -30275.424    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655774       -10111.951    -0.331
   3   2p1/2 -1/2   1   5     -36.10644947       -52994.375     0.330
   3   2p3/2  1/2  -2   3     -35.58615096        10072.279     0.335
   3   2p1/2  1/2   1   3     -36.10684786        53032.595    -0.334
   3   2p3/2  3/2  -2   3     -35.58574481        30276.857     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93146162       -25386.844    -1.000
   3   3s1/2  1/2  -1   3      -3.92743712        25384.241     1.000
                                                     -2.603     0.000

   3   3p3/2 -3/2  -2  14      -2.01396924        -3598.903    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259828        -1270.587    -0.274
   3   3p1/2 -1/2   1   5      -2.07281347        -6249.701     0.274
   3   3p3/2  1/2  -2   4      -2.01128722         1140.594     0.388
   3   3p1/2  1/2   1   4      -2.07412839         6380.289    -0.388
   3   3p3/2  3/2  -2   3      -2.01002884         3598.293     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.064
                                      (S)             6.097
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001224

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20256252     -2312158.864    -0.990
   4   1s1/2  1/2  -1   2    -430.20253328      2312159.384     0.990
                                                      0.519    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955154      -209100.599    -0.998
   4   2s1/2  1/2  -1   3     -48.04654704       209117.255     0.998
                                                     16.656    -0.000

   4   2p3/2 -3/2  -2   9     -40.10384529       -35185.065    -0.998
   4   2p3/2 -1/2  -2   3     -40.10305715       -11765.632    -0.329
   4   2p1/2 -1/2   1   5     -40.73587478       -61847.607     0.328
   4   2p3/2  1/2  -2   3     -40.10227092        11692.416     0.336
   4   2p1/2  1/2   1   3     -40.73664375        61917.969    -0.335
   4   2p3/2  3/2  -2   3     -40.10148659        35187.877     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49126067       -29942.199    -1.000
   4   3s1/2  1/2  -1   3      -4.48419235        29935.067     1.000
                                                     -7.132     0.000

   4   3p3/2 -3/2  -2  14      -2.38423581        -4284.877    -1.000
   4   3p3/2 -1/2  -2   4      -2.38180268        -1550.540    -0.250
   4   3p1/2 -1/2   1   5      -2.45648860        -7438.442     0.250
   4   3p3/2  1/2  -2   4      -2.37951921         1333.731     0.409
   4   3p1/2  1/2   1   4      -2.45878234         7656.854    -0.409
   4   3p3/2  3/2  -2   3      -2.37736081         4283.272     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.998
                                      (S)            10.044
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000848

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521242      -345275.719    -0.997
   5   1s1/2  1/2  -1   2    -109.41522000       345275.741     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170656       -23352.203    -1.000
   5   2s1/2  1/2  -1   2      -6.77170947        23352.234     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266663        -3547.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266742        -1182.426    -0.333
   5   2p1/2 -1/2   1   6      -4.01502601        -6011.334     0.333
   5   2p3/2  1/2  -2   3      -3.98266821         1182.572     0.333
   5   2p1/2  1/2   1   3      -4.01502520         6011.181    -0.333
   5   2p3/2  3/2  -2   2      -3.98266901         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999753     -1761353.557    -0.992
   6   1s1/2  1/2  -1   2    -355.64998282      1761353.622     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293822      -154128.590    -0.999
   6   2s1/2  1/2  -1   2     -38.16290653       154128.691     0.999
                                                      0.101    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554357       -25845.825    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553317        -8615.811    -0.333
   6   2p1/2 -1/2   1   5     -31.71851092       -45066.442     0.332
   6   2p3/2  1/2  -2   3     -31.29552278         8614.744     0.333
   6   2p1/2  1/2   1   3     -31.71852126        45067.493    -0.332
   6   2p3/2  3/2  -2   2     -31.29551238        25845.840     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336316       -21260.901    -1.000
   6   3s1/2  1/2  -1   3      -3.39325769        21260.993     1.000
                                                      0.092    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935921        -2975.514    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932102         -993.828    -0.331
   6   3p1/2 -1/2   1   5      -1.70756567        -5200.784     0.331
   6   3p3/2  1/2  -2   3      -1.65928288          989.875     0.335
   6   3p1/2  1/2   1   3      -1.70760360         5204.696    -0.335
   6   3p3/2  3/2  -2   3      -1.65924480         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000245

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05754935     -2023733.711    -0.991
   7   1s1/2  1/2  -1   2    -392.05754069      2023733.695     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01330432      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01374464       180156.919     0.998
                                                     -2.471     0.000

   7   2p3/2 -3/2  -2   9     -35.61733739       -30276.185    -0.998
   7   2p3/2 -1/2  -2   3     -35.61745142       -10086.435    -0.333
   7   2p1/2 -1/2   1   5     -36.13785374       -53018.590     0.332
   7   2p3/2  1/2  -2   3     -35.61756549        10097.559     0.332
   7   2p1/2  1/2   1   3     -36.13774215        53007.893    -0.331
   7   2p3/2  3/2  -2   3     -35.61767961        30275.765     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95521721       -25416.950    -1.000
   7   3s1/2  1/2  -1   3      -3.95634446        25417.815     1.000
                                                      0.865    -0.000

   7   3p3/2 -3/2  -2  14      -2.03624461        -3606.276    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660529        -1184.569    -0.349
   7   3p1/2 -1/2   1   5      -2.09855560        -6351.957     0.349
   7   3p3/2  1/2  -2   3      -2.03697023         1220.623     0.317
   7   3p1/2  1/2   1   3      -2.09818931         6315.688    -0.317
   7   3p3/2  3/2  -2   3      -2.03733958         3606.495     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.614
                                      (S)            -1.622
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000196

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22106244     -2312163.481    -0.990
   8   1s1/2  1/2  -1   2    -430.22110449      2312162.092     0.990
                                                     -1.389     0.000

   8   2s1/2 -1/2  -1   7     -48.06103721      -209134.254    -0.998
   8   2s1/2  1/2  -1   3     -48.06953935       209086.930     0.998
                                                    -47.324     0.000

   8   2p3/2 -3/2  -2   9     -40.11666901       -35190.906    -0.998
   8   2p3/2 -1/2  -2   4     -40.11887396       -11627.196    -0.342
   8   2p1/2 -1/2   1   5     -40.75470043       -61981.479     0.341
   8   2p3/2  1/2  -2   3     -40.12109395        11833.938     0.323
   8   2p1/2  1/2   1   3     -40.75252956        61782.851    -0.322
   8   2p3/2  3/2  -2   3     -40.12332929        35182.913     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49333778       -29943.450    -1.000
   8   3s1/2  1/2  -1   3      -4.51326897        29964.044     1.000
                                                     20.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38587773        -4285.858    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134053        -1226.413    -0.528
   8   3p1/2 -1/2   1   5      -2.47658996        -7774.013     0.528
   8   3p3/2  1/2  -2   4      -2.39761943         1849.398     0.085
   8   3p1/2  1/2   1   4      -2.47028139         7146.371    -0.085
   8   3p3/2  3/2  -2   3      -2.40524661         4290.516     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.996
                                      (S)           -28.118
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001777


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340522783
                  INT       -0.0340522783     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002454372
                  INT       -0.0002454372     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000087718
                  INT        0.0000087718     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123022924
                  INT       -0.0123022924     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023633486
                  INT       -0.0023633486     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001096748
                  INT       -0.0001096748     RAT   1.0000000000
 IT   3  charge   DNS        0.0100534292
                  INT        0.0100534292     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055310411
                  INT       -0.0055310411     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000936405
                  INT        0.0000936405     RAT   1.0000000000
 IT   4  charge   DNS        0.0164279465
                  INT        0.0164279465     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047515852
                  INT       -0.0047515852     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000180667
                  INT       -0.0000180667     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338635451
                  INT       -0.0338635451     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004189533
                  INT       -0.0004189533     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020560
                  INT        0.0000020560     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560648151
                  INT       -0.0560648151     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013759495
                  INT       -0.0013759495     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069163
                  INT        0.0000069163     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556559729
                  INT       -0.0556559729     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003865588
                  INT       -0.0003865588     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001333184
                  INT       -0.0001333184     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440161601
                  INT       -0.0440161601     RAT   1.0000000000
 IT   8  spin     DNS        0.0072869281
                  INT        0.0072869281     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007408272
                  INT       -0.0007408272     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999664119
 <SCF>:     TOTDOSEF    27.3329634569  TOTDOSEFX   27.3329634569

 <CHRDNS>:  TOTNOS       8.9999664119  DQ          -0.0000335881
 <CHRDNS>:  TOTDOS      27.3329634569  TOTDOSX     27.3329634569


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003359 els.
 E_F CORRECTION      0.00000123
 NEW FERMI ENERGY    0.70087221


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -2.03 s      0.00
  p    1.3755   1.5323    0.0390  -0.0012   0.00060 -0.00002    -0.00 ns     0.00
  d    1.3446   0.3159    0.0606   0.0012  -0.00135 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0133   0.0009  -0.00023  0.00002   -0.01
 sum   3.1795   2.9604    0.1157   0.0002  -0.00098 -0.00002    -2.05 v+c   -2.05
 E_band         1.28622454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.70 s      1.85
  p    2.3269   0.6544   -0.0067  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5406   2.6100   -1.0920  -0.0196   0.05932 -0.00036    -0.02 cor    1.84
  f    0.3588   0.0666    0.0125   0.0008  -0.00009  0.00002   -0.01
 sum  20.3557   3.8943   -1.0836  -0.0208   0.05913 -0.00040    -3.79 v+c   -1.95
 E_band         2.23375324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.63 s      6.10
  p    2.1431   0.7211    0.0077  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0041   3.5947   -0.3415  -0.0639   0.01624  0.00092     0.47 cor    6.06
  f    0.3473   0.0633    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  18.6196   4.9860   -0.3188  -0.0665   0.01618  0.00090    -6.20 v+c   -0.13
 E_band         2.88158020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.87 s     10.04
  p    2.0738   0.7644    0.0137  -0.0026   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6334   4.5967    0.3402  -0.1019  -0.01283  0.00088     0.75 cor   10.00
  f    0.3356   0.0605    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  16.1670   6.0629    0.3686  -0.1053  -0.01283  0.00086    -8.13 v+c    1.86
 E_band         3.50838193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0133   0.0004  -0.00000 -0.00000     1.51 s      0.05
  p    1.3078   1.5378    0.0372  -0.0004  -0.00055  0.00001     0.01 ns     0.00
  d    1.7669   0.3787   -0.0120  -0.0022   0.00139 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6145   3.0176    0.0389  -0.0028   0.00092 -0.00000     1.55 v+c    1.60
 E_band         1.25941504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0102  -0.0002  -0.00000  0.00000    -0.79 s      0.26
  p    1.6890   0.7342    0.0236  -0.0018  -0.00077  0.00001     0.03 ns    -0.00
  d   10.6941   2.5892    0.3824  -0.0027  -0.01835  0.00003     0.02 cor    0.25
  f    0.3241   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9036   3.9425    0.4175  -0.0053  -0.01905  0.00004    -0.73 v+c   -0.48
 E_band         2.15489135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0105   0.0000  -0.00000 -0.00000     0.70 s     -1.62
  p    1.6169   0.7912    0.0264  -0.0013  -0.00076  0.00001     0.02 ns     0.01
  d   15.9101   3.5850    0.7172   0.0187  -0.02626 -0.00069    -0.26 cor   -1.61
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0387   5.0325    0.7551   0.0169  -0.02696 -0.00069     0.46 v+c   -1.15
 E_band         2.79608602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0108   0.0027  -0.00000 -0.00000    15.87 s    -28.12
  p    1.6093   0.8218    0.0241   0.0026  -0.00071 -0.00002    -0.06 ns     0.12
  d   21.5448   4.6089    1.3941   0.2855   0.08079 -0.00453    -2.96 cor  -28.00
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6601   6.1123    1.4302   0.2904   0.08014 -0.00456    12.85 v+c  -15.14
 E_band         3.44796031 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3330   9.0000             0.0251           -0.00083
 E_band         4.87960661 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960416514245729     
 <SCF>:   QEL    21.894267674030306     
 <SCF>:   QEL    22.985990103304740     
 <SCF>:   QEL    24.062927316899522     
 <SCF>:   QEL    13.017576662288292     
 <SCF>:   QEL    21.942472263552027     
 <SCF>:   QEL    23.032515101357628     
 <SCF>:   QEL    24.112328860271315     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00959   0.00672
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03252   0.03252   0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456328

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  3.1323D-05     B =  2.4530D-05
     rms-error for type  2:  V =  7.7498D-05     B =  5.3896D-05
     rms-error for type  3:  V =  3.4667D-05     B =  2.5460D-04
     rms-error for type  4:  V =  3.0510D-05     B =  2.3423D-04
     rms-error for type  5:  V =  8.7834D-05     B =  6.3795D-05
     rms-error for type  6:  V =  8.0415D-06     B =  1.3429D-04
     rms-error for type  7:  V =  4.8667D-05     B =  3.1057D-04
     rms-error for type  8:  V =  3.5246D-05     B =  5.8650D-04
     iter.  49     average:  V =  8.7834D-05     B =  5.8650D-04

     execution time for last iteration        14.176 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  49 ERR 0.878E-04 0.587E-03 EF  0.70087  0.00000 D  27.333 M   0.0251  -0.0008
     ETOT      -3090.30456328    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386301     2     2    core     -
          Al     1  13   2  s  1/2      -6.750435     2     4    core     -
          Al     1  13   2  p  1/2      -3.993495
          Al     1  13   2  p  3/2      -3.961175     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616465     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126786     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682668
          Ti     2  22   2  p  3/2     -31.259666     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681049
          Ti     2  22   3  p  3/2      -1.632969     6    18    core     -

          V      3  23   1  s  1/2    -392.027018     2     2    core     -
          V      3  23   2  s  1/2     -42.982279     2     4    core     -
          V      3  23   2  p  1/2     -36.106649
          V      3  23   2  p  3/2     -35.586356     6    10    core     -
          V      3  23   3  s  1/2      -3.929448     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202558     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048053     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736262
          Cr     4  24   2  p  3/2     -40.102671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415218     2     2    core     -
          Al     5  13   2  s  1/2      -6.771709     2     4    core     -
          Al     5  13   2  p  1/2      -4.015027
          Al     5  13   2  p  3/2      -3.982669     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162923     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718517
          Ti     6  22   2  p  3/2     -31.295529     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659301     6    18    core     -

          V      7  23   1  s  1/2    -392.057550     2     2    core     -
          V      7  23   2  s  1/2     -43.013526     2     4    core     -
          V      7  23   2  p  1/2     -36.137800
          V      7  23   2  p  3/2     -35.617510     6    10    core     -
          V      7  23   3  s  1/2      -3.955780     2    12    core     -
          V      7  23   3  p  1/2      -2.098367
          V      7  23   3  p  3/2      -2.036791     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221091     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065288     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753600
          Cr     8  24   2  p  3/2     -40.119999     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503300     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472350
          Cr     8  24   3  p  3/2      -2.395559     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631287      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38628881       345271.244     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044782       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042176        23336.114     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119004        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117979        -1182.156    -0.332
   1   2p1/2 -1/2   1   5      -3.99348957        -6003.859     0.332
   1   2p3/2  1/2  -2   3      -3.96116955         1180.277     0.334
   1   2p1/2  1/2   1   3      -3.99349982         6005.737    -0.334
   1   2p3/2  3/2  -2   3      -3.96115931         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647115     -1761355.723    -0.992
   2   1s1/2  1/2  -1   2    -355.61645969      1761355.785     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12698290      -154129.104    -0.999
   2   2s1/2  1/2  -1   3     -38.12658855       154131.205     0.999
                                                      2.102    -0.000

   2   2p3/2 -3/2  -2  10     -31.25982407       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971873        -8620.910    -0.332
   2   2p1/2 -1/2   1   5     -31.68261677       -45063.020     0.331
   2   2p3/2  1/2  -2   3     -31.25961344         8610.131     0.333
   2   2p1/2  1/2   1   3     -31.68272008        45073.439    -0.333
   2   2p3/2  3/2  -2   3     -31.25950820        25846.721     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531277       -21218.409    -1.000
   2   3s1/2  1/2  -1   3      -3.36415787        21218.101     1.000
                                                     -0.308     0.000

   2   3p3/2 -3/2  -2  14      -1.63354022        -2965.668    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315354        -1009.002    -0.312
   2   3p1/2 -1/2   1   5      -1.68086484        -5165.371     0.312
   2   3p3/2  1/2  -2   3      -1.63277303          969.448     0.354
   2   3p1/2  1/2   1   3      -1.68124590         5204.997    -0.354
   2   3p3/2  3/2  -2   3      -1.63239842         2965.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.841
                                      (S)             1.856
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000915

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702556     -2023733.205    -0.991
   3   1s1/2  1/2  -1   2    -392.02700985      2023733.437     0.991
                                                      0.232    -0.000

   3   2s1/2 -1/2  -1   7     -42.98305589      -180153.838    -0.998
   3   2s1/2  1/2  -1   3     -42.98150190       180162.349     0.998
                                                      8.511    -0.000

   3   2p3/2 -3/2  -2   9     -35.58696939       -30275.422    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655997       -10112.050    -0.331
   3   2p1/2 -1/2   1   5     -36.10644975       -52994.282     0.330
   3   2p3/2  1/2  -2   3     -35.58615118        10072.182     0.335
   3   2p1/2  1/2   1   3     -36.10685010        53032.691    -0.334
   3   2p3/2  3/2  -2   3     -35.58574302        30276.862     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93147049       -25386.849    -1.000
   3   3s1/2  1/2  -1   3      -3.92742617        25384.233     1.000
                                                     -2.616     0.000

   3   3p3/2 -3/2  -2  14      -2.01397800        -3598.904    -1.000
   3   3p3/2 -1/2  -2   4      -2.01259998        -1270.968    -0.274
   3   3p1/2 -1/2   1   5      -2.07280983        -6249.318     0.274
   3   3p3/2  1/2  -2   4      -2.01128249         1140.332     0.389
   3   3p1/2  1/2   1   4      -2.07413121         6380.552    -0.389
   3   3p3/2  3/2  -2   3      -2.01001818         3598.291     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.094
                                      (S)             6.127
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001230

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20257318     -2312158.872    -0.990
   4   1s1/2  1/2  -1   2    -430.20254377      2312159.393     0.990
                                                      0.521    -0.000

   4   2s1/2 -1/2  -1   7     -48.04956018      -209100.590    -0.998
   4   2s1/2  1/2  -1   3     -48.04654643       209117.297     0.998
                                                     16.707    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385378       -35185.065    -0.998
   4   2p3/2 -1/2  -2   3     -40.10306319       -11765.748    -0.329
   4   2p1/2 -1/2   1   5     -40.73587851       -61847.503     0.328
   4   2p3/2  1/2  -2   3     -40.10227453        11692.305     0.336
   4   2p1/2  1/2   1   3     -40.73664986        61918.083    -0.335
   4   2p3/2  3/2  -2   3     -40.10148778        35187.885     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49127132       -29942.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48418078        29935.058     1.000
                                                     -7.149     0.000

   4   3p3/2 -3/2  -2  14      -2.38424633        -4284.878    -1.000
   4   3p3/2 -1/2  -2   4      -2.38180503        -1550.975    -0.250
   4   3p1/2 -1/2   1   5      -2.45648549        -7438.006     0.250
   4   3p3/2  1/2  -2   4      -2.37951438         1333.475     0.410
   4   3p1/2  1/2   1   4      -2.45878643         7657.112    -0.409
   4   3p3/2  3/2  -2   3      -2.37734954         4283.269     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.033
                                      (S)            10.079
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000851

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521474      -345275.723    -0.997
   5   1s1/2  1/2  -1   2    -109.41522217       345275.746     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170775       -23352.201    -1.000
   5   2s1/2  1/2  -1   2      -6.77171046        23352.233     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266770        -3547.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266841        -1182.434    -0.333
   5   2p1/2 -1/2   1   6      -4.01502691        -6011.326     0.333
   5   2p3/2  1/2  -2   3      -3.98266911         1182.564     0.333
   5   2p1/2  1/2   1   3      -4.01502618         6011.189    -0.333
   5   2p3/2  3/2  -2   2      -3.98266981         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000228     -1761353.563    -0.992
   6   1s1/2  1/2  -1   2    -355.64998750      1761353.628     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294045      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16290627       154128.705     0.999
                                                      0.114    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554593       -25845.825    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553487        -8615.845    -0.333
   6   2p1/2 -1/2   1   5     -31.71851199       -45066.411     0.332
   6   2p3/2  1/2  -2   3     -31.29552381         8614.711     0.333
   6   2p1/2  1/2   1   3     -31.71852298        45067.529    -0.332
   6   2p3/2  3/2  -2   2     -31.29551275        25845.843     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336631       -21260.900    -1.000
   6   3s1/2  1/2  -1   3      -3.39325336        21260.991     1.000
                                                      0.091    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936241        -2975.514    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932172         -993.958    -0.331
   6   3p1/2 -1/2   1   5      -1.70756390        -5200.653     0.331
   6   3p3/2  1/2  -2   3      -1.65928109          989.747     0.335
   6   3p1/2  1/2   1   3      -1.70760431         5204.823    -0.335
   6   3p3/2  3/2  -2   3      -1.65924054         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.268
                                      (S)             0.270
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755483     -2023733.719    -0.991
   7   1s1/2  1/2  -1   2    -392.05754602      2023733.701     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01329710      -180159.447    -0.998
   7   2s1/2  1/2  -1   3     -43.01375470       180156.879     0.998
                                                     -2.568     0.000

   7   2p3/2 -3/2  -2   9     -35.61733249       -30276.195    -0.998
   7   2p3/2 -1/2  -2   3     -35.61745102       -10086.217    -0.333
   7   2p1/2 -1/2   1   5     -36.13785784       -53018.805     0.332
   7   2p3/2  1/2  -2   3     -35.61756960        10097.779     0.332
   7   2p1/2  1/2   1   3     -36.13774184        53007.685    -0.331
   7   2p3/2  3/2  -2   3     -35.61768823        30275.759     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519388       -25416.933    -1.000
   7   3s1/2  1/2  -1   3      -3.95636576        25417.831     1.000
                                                      0.899    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622188        -3606.272    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659672        -1183.890    -0.350
   7   3p1/2 -1/2   1   5      -2.09856226        -6352.640     0.349
   7   3p3/2  1/2  -2   3      -2.03697616         1221.377     0.317
   7   3p1/2  1/2   1   3      -2.09818142         6314.929    -0.316
   7   3p3/2  3/2  -2   3      -2.03736038         3606.499     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.678
                                      (S)            -1.687
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000206

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22106967     -2312163.494    -0.990
   8   1s1/2  1/2  -1   2    -430.22111182      2312162.100     0.990
                                                     -1.394     0.000

   8   2s1/2 -1/2  -1   7     -48.06102017      -209134.365    -0.998
   8   2s1/2  1/2  -1   3     -48.06955551       209086.855     0.998
                                                    -47.509     0.000

   8   2p3/2 -3/2  -2   9     -40.11665651       -35190.925    -0.998
   8   2p3/2 -1/2  -2   4     -40.11887001       -11626.807    -0.342
   8   2p1/2 -1/2   1   5     -40.75470535       -61981.861     0.341
   8   2p3/2  1/2  -2   3     -40.12109866        11834.355     0.323
   8   2p1/2  1/2   1   3     -40.75252601        61782.458    -0.322
   8   2p3/2  3/2  -2   3     -40.12334277        35182.901     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49329570       -29943.397    -1.000
   8   3s1/2  1/2  -1   3      -4.51330444        29964.075     1.000
                                                     20.678    -0.000

   8   3p3/2 -3/2  -2  14      -2.38583714        -4285.846    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131767        -1225.969    -0.528
   8   3p1/2 -1/2   1   5      -2.47660689        -7774.462     0.528
   8   3p3/2  1/2  -2   4      -2.39761962         1851.471     0.084
   8   3p1/2  1/2   1   4      -2.47027516         7144.284    -0.084
   8   3p3/2  3/2  -2   3      -2.40528125         4290.523     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -28.102
                                      (S)           -28.225
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001783


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340519531
                  INT       -0.0340519531     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002471486
                  INT       -0.0002471486     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088193
                  INT        0.0000088193     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123045259
                  INT       -0.0123045259     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023702547
                  INT       -0.0023702547     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001104823
                  INT       -0.0001104823     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531174
                  INT        0.0100531174     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055570661
                  INT       -0.0055570661     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000939988
                  INT        0.0000939988     RAT   1.0000000000
 IT   4  charge   DNS        0.0164267537
                  INT        0.0164267537     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047761684
                  INT       -0.0047761684     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000181181
                  INT       -0.0000181181     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338635570
                  INT       -0.0338635570     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004211681
                  INT       -0.0004211681     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020597
                  INT        0.0000020597     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560645659
                  INT       -0.0560645659     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013846395
                  INT       -0.0013846395     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070274
                  INT        0.0000070274     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556541421
                  INT       -0.0556541421     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003867508
                  INT       -0.0003867508     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001344485
                  INT       -0.0001344485     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440073392
                  INT       -0.0440073392     RAT   1.0000000000
 IT   8  spin     DNS        0.0073116057
                  INT        0.0073116057     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007438226
                  INT       -0.0007438226     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999949218
 <SCF>:     TOTDOSEF    27.3330526053  TOTDOSEFX   27.3330526053

 <CHRDNS>:  TOTNOS       8.9999949218  DQ          -0.0000050782
 <CHRDNS>:  TOTDOS      27.3330526053  TOTDOSX     27.3330526053


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000508 els.
 E_F CORRECTION      0.00000019
 NEW FERMI ENERGY    0.70087239


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -2.04 s      0.00
  p    1.3755   1.5323    0.0391  -0.0012   0.00060 -0.00003    -0.00 ns     0.00
  d    1.3446   0.3159    0.0609   0.0012  -0.00136 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0133   0.0009  -0.00023  0.00002   -0.01
 sum   3.1795   2.9604    0.1162   0.0002  -0.00099 -0.00002    -2.07 v+c   -2.06
 E_band         1.28622598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.72 s      1.86
  p    2.3269   0.6544   -0.0068  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5410   2.6100   -1.0978  -0.0196   0.05960 -0.00037    -0.02 cor    1.84
  f    0.3588   0.0666    0.0125   0.0008  -0.00009  0.00002   -0.01
 sum  20.3561   3.8943   -1.0895  -0.0209   0.05941 -0.00040    -3.81 v+c   -1.97
 E_band         2.23375331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.66 s      6.13
  p    2.1431   0.7211    0.0077  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0043   3.5947   -0.3438  -0.0642   0.01632  0.00093     0.48 cor    6.09
  f    0.3473   0.0633    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  18.6197   4.9860   -0.3211  -0.0668   0.01626  0.00090    -6.23 v+c   -0.14
 E_band         2.88157935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.91 s     10.08
  p    2.0738   0.7644    0.0136  -0.0026   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6334   4.5968    0.3407  -0.1023  -0.01287  0.00088     0.76 cor   10.03
  f    0.3356   0.0605    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  16.1670   6.0629    0.3692  -0.1058  -0.01287  0.00086    -8.17 v+c    1.86
 E_band         3.50838626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0134   0.0004  -0.00000 -0.00000     1.52 s      0.05
  p    1.3078   1.5378    0.0374  -0.0004  -0.00055  0.00001     0.01 ns     0.00
  d    1.7669   0.3787   -0.0121  -0.0022   0.00140 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6146   3.0176    0.0390  -0.0028   0.00092 -0.00000     1.55 v+c    1.60
 E_band         1.25941613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0103  -0.0002  -0.00000  0.00000    -0.80 s      0.27
  p    1.6890   0.7342    0.0237  -0.0018  -0.00077  0.00001     0.03 ns    -0.00
  d   10.6942   2.5892    0.3838  -0.0027  -0.01843  0.00003     0.02 cor    0.27
  f    0.3241   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9037   3.9425    0.4189  -0.0053  -0.01913  0.00004    -0.75 v+c   -0.48
 E_band         2.15489271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0106   0.0001  -0.00000 -0.00000     0.73 s     -1.69
  p    1.6169   0.7912    0.0264  -0.0013  -0.00077  0.00001     0.02 ns     0.01
  d   15.9104   3.5850    0.7215   0.0191  -0.02638 -0.00070    -0.27 cor   -1.68
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0390   5.0325    0.7595   0.0173  -0.02708 -0.00070     0.49 v+c   -1.18
 E_band         2.79608790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0108   0.0027  -0.00000 -0.00000    15.92 s    -28.23
  p    1.6093   0.8218    0.0242   0.0026  -0.00072 -0.00002    -0.06 ns     0.12
  d   21.5443   4.6088    1.4002   0.2866   0.08106 -0.00455    -2.97 cor  -28.10
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6595   6.1123    1.4364   0.2915   0.08041 -0.00457    12.89 v+c  -15.21
 E_band         3.44795700 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3331   9.0000             0.0252           -0.00084
 E_band         4.87960876 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960415454847588     
 <SCF>:   QEL    21.894268348231250     
 <SCF>:   QEL    22.985986278818622     
 <SCF>:   QEL    24.062933935037435     
 <SCF>:   QEL    13.017575893735101     
 <SCF>:   QEL    21.942472022132964     
 <SCF>:   QEL    23.032513377082477     
 <SCF>:   QEL    24.112329184861238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456336

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  6.5946D-05     B =  2.5806D-05
     rms-error for type  2:  V =  6.1318D-05     B =  6.7057D-05
     rms-error for type  3:  V =  3.3934D-05     B =  2.5609D-04
     rms-error for type  4:  V =  8.8658D-05     B =  2.3512D-04
     rms-error for type  5:  V =  1.1537D-04     B =  5.9601D-05
     rms-error for type  6:  V =  1.0767D-05     B =  1.1822D-04
     rms-error for type  7:  V =  2.6226D-05     B =  2.7094D-04
     rms-error for type  8:  V =  1.3575D-05     B =  5.9543D-04
     iter.  50     average:  V =  1.1537D-04     B =  5.9543D-04

     execution time for last iteration        14.174 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  50 ERR 0.115E-03 0.595E-03 EF  0.70087  0.00000 D  27.333 M   0.0252  -0.0008
     ETOT      -3090.30456336    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386300     2     2    core     -
          Al     1  13   2  s  1/2      -6.750435     2     4    core     -
          Al     1  13   2  p  1/2      -3.993495
          Al     1  13   2  p  3/2      -3.961175     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616461     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126784     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682666
          Ti     2  22   2  p  3/2     -31.259664     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681050
          Ti     2  22   3  p  3/2      -1.632969     6    18    core     -

          V      3  23   1  s  1/2    -392.027013     2     2    core     -
          V      3  23   2  s  1/2     -42.982277     2     4    core     -
          V      3  23   2  p  1/2     -36.106647
          V      3  23   2  p  3/2     -35.586354     6    10    core     -
          V      3  23   3  s  1/2      -3.929449     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202550     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736258
          Cr     4  24   2  p  3/2     -40.102667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415218     2     2    core     -
          Al     5  13   2  s  1/2      -6.771709     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982669     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162923     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718517
          Ti     6  22   2  p  3/2     -31.295529     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057547     2     2    core     -
          V      7  23   2  s  1/2     -43.013525     2     4    core     -
          V      7  23   2  p  1/2     -36.137799
          V      7  23   2  p  3/2     -35.617509     6    10    core     -
          V      7  23   3  s  1/2      -3.955780     2    12    core     -
          V      7  23   3  p  1/2      -2.098367
          V      7  23   3  p  3/2      -2.036791     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065285     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753597
          Cr     8  24   2  p  3/2     -40.119996     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503300     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472350
          Cr     8  24   3  p  3/2      -2.395559     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631217      -345271.224    -0.997
   1   1s1/2  1/2  -1   2    -109.38628813       345271.242     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044793       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042189        23336.114     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96119016        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117993        -1182.155    -0.332
   1   2p1/2 -1/2   1   5      -3.99348971        -6003.860     0.332
   1   2p3/2  1/2  -2   3      -3.96116969         1180.278     0.334
   1   2p1/2  1/2   1   3      -3.99349995         6005.736    -0.334
   1   2p3/2  3/2  -2   3      -3.96115947         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61646633     -1761355.719    -0.992
   2   1s1/2  1/2  -1   2    -355.61645487      1761355.781     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12698121      -154129.097    -0.999
   2   2s1/2  1/2  -1   3     -38.12658663       154131.200     0.999
                                                      2.103    -0.000

   2   2p3/2 -3/2  -2  10     -31.25982203       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971662        -8620.912    -0.332
   2   2p1/2 -1/2   1   5     -31.68261458       -45063.015     0.331
   2   2p3/2  1/2  -2   3     -31.25961127         8610.127     0.333
   2   2p1/2  1/2   1   3     -31.68271795        45073.439    -0.333
   2   2p3/2  3/2  -2   3     -31.25950597        25846.720     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531329       -21218.408    -1.000
   2   3s1/2  1/2  -1   3      -3.36415768        21218.100     1.000
                                                     -0.308     0.000

   2   3p3/2 -3/2  -2  14      -1.63354074        -2965.668    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315382        -1009.015    -0.312
   2   3p1/2 -1/2   1   5      -1.68086490        -5165.358     0.312
   2   3p3/2  1/2  -2   3      -1.63277308          969.436     0.354
   2   3p1/2  1/2   1   3      -1.68124620         5205.008    -0.354
   2   3p3/2  3/2  -2   3      -1.63239824         2965.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.843
                                      (S)             1.857
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000915

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702116     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02700544      2023733.433     0.991
                                                      0.233    -0.000

   3   2s1/2 -1/2  -1   7     -42.98305461      -180153.831    -0.998
   3   2s1/2  1/2  -1   3     -42.98149998       180162.345     0.998
                                                      8.514    -0.000

   3   2p3/2 -3/2  -2   9     -35.58696773       -30275.420    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655814       -10112.058    -0.331
   3   2p1/2 -1/2   1   5     -36.10644774       -52994.272     0.330
   3   2p3/2  1/2  -2   3     -35.58614919        10072.174     0.335
   3   2p1/2  1/2   1   3     -36.10684825        53032.697    -0.334
   3   2p3/2  3/2  -2   3     -35.58574086        30276.861     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93147163       -25386.849    -1.000
   3   3s1/2  1/2  -1   3      -3.92742564        25384.232     1.000
                                                     -2.617     0.000

   3   3p3/2 -3/2  -2  14      -2.01397910        -3598.904    -1.000
   3   3p3/2 -1/2  -2   4      -2.01260050        -1271.000    -0.274
   3   3p1/2 -1/2   1   5      -2.07280990        -6249.286     0.274
   3   3p3/2  1/2  -2   4      -2.01128246         1140.311     0.389
   3   3p1/2  1/2   1   4      -2.07413182         6380.574    -0.389
   3   3p3/2  3/2  -2   3      -2.01001766         3598.291     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.096
                                      (S)             6.130
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001231

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20256509     -2312158.865    -0.990
   4   1s1/2  1/2  -1   2    -430.20253568      2312159.386     0.990
                                                      0.521    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955776      -209100.575    -0.998
   4   2s1/2  1/2  -1   3     -48.04654261       209117.290     0.998
                                                     16.714    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385061       -35185.061    -0.998
   4   2p3/2 -1/2  -2   3     -40.10305966       -11765.764    -0.329
   4   2p1/2 -1/2   1   5     -40.73587457       -61847.482     0.328
   4   2p3/2  1/2  -2   3     -40.10227063        11692.288     0.336
   4   2p1/2  1/2   1   3     -40.73664628        61918.094    -0.335
   4   2p3/2  3/2  -2   3     -40.10148352        35187.883     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49127296       -29942.207    -1.000
   4   3s1/2  1/2  -1   3      -4.48417919        29935.054     1.000
                                                     -7.153     0.000

   4   3p3/2 -3/2  -2  14      -2.38424789        -4284.879    -1.000
   4   3p3/2 -1/2  -2   4      -2.38180542        -1551.037    -0.250
   4   3p1/2 -1/2   1   5      -2.45648509        -7437.943     0.249
   4   3p3/2  1/2  -2   4      -2.37951374         1333.438     0.410
   4   3p1/2  1/2   1   4      -2.45878707         7657.148    -0.409
   4   3p3/2  3/2  -2   3      -2.37734799         4283.269     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.037
                                      (S)            10.083
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000852

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521424      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41522169       345275.744     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170743       -23352.202    -1.000
   5   2s1/2  1/2  -1   2      -6.77171017        23352.233     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266745        -3547.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266816        -1182.433    -0.333
   5   2p1/2 -1/2   1   6      -4.01502668        -6011.327     0.333
   5   2p3/2  1/2  -2   3      -3.98266888         1182.565     0.333
   5   2p1/2  1/2   1   3      -4.01502594         6011.188    -0.333
   5   2p3/2  3/2  -2   2      -3.98266960         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999945     -1761353.560    -0.992
   6   1s1/2  1/2  -1   2    -355.64998467      1761353.625     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293981      -154128.587    -0.999
   6   2s1/2  1/2  -1   2     -38.16290576       154128.700     0.999
                                                      0.113    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554507       -25845.825    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553405        -8615.843    -0.333
   6   2p1/2 -1/2   1   5     -31.71851119       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.29552302         8614.712     0.333
   6   2p1/2  1/2   1   3     -31.71852214        45067.526    -0.332
   6   2p3/2  3/2  -2   2     -31.29551200        25845.842     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336634       -21260.901    -1.000
   6   3s1/2  1/2  -1   3      -3.39325379        21260.992     1.000
                                                      0.091    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936241        -2975.514    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932185         -993.951    -0.331
   6   3p1/2 -1/2   1   5      -1.70756416        -5200.661     0.331
   6   3p3/2  1/2  -2   3      -1.65928136          989.754     0.335
   6   3p1/2  1/2   1   3      -1.70760444         5204.817    -0.335
   6   3p3/2  3/2  -2   3      -1.65924093         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755154     -2023733.715    -0.991
   7   1s1/2  1/2  -1   2    -392.05754273      2023733.697     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01329635      -180159.441    -0.998
   7   2s1/2  1/2  -1   3     -43.01375370       180156.875     0.998
                                                     -2.566     0.000

   7   2p3/2 -3/2  -2   9     -35.61733144       -30276.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744991       -10086.219    -0.333
   7   2p1/2 -1/2   1   5     -36.13785665       -53018.800     0.332
   7   2p3/2  1/2  -2   3     -35.61756843        10097.776     0.332
   7   2p1/2  1/2   1   3     -36.13774071        53007.686    -0.331
   7   2p3/2  3/2  -2   3     -35.61768700        30275.758     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519444       -25416.934    -1.000
   7   3s1/2  1/2  -1   3      -3.95636570        25417.831     1.000
                                                      0.898    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622241        -3606.272    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659704        -1183.900    -0.350
   7   3p1/2 -1/2   1   5      -2.09856237        -6352.631     0.349
   7   3p3/2  1/2  -2   3      -2.03697628         1221.367     0.317
   7   3p1/2  1/2   1   3      -2.09818173         6314.940    -0.316
   7   3p3/2  3/2  -2   3      -2.03736029         3606.499     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.678
                                      (S)            -1.686
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000206

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22106200     -2312163.487    -0.990
   8   1s1/2  1/2  -1   2    -430.22110417      2312162.093     0.990
                                                     -1.395     0.000

   8   2s1/2 -1/2  -1   7     -48.06101625      -209134.360    -0.998
   8   2s1/2  1/2  -1   3     -48.06955389       209086.838     0.998
                                                    -47.522     0.000

   8   2p3/2 -3/2  -2   9     -40.11665226       -35190.924    -0.998
   8   2p3/2 -1/2  -2   4     -40.11886635       -11626.779    -0.342
   8   2p1/2 -1/2   1   5     -40.75470226       -61981.882     0.341
   8   2p3/2  1/2  -2   3     -40.12109560        11834.383     0.323
   8   2p1/2  1/2   1   3     -40.75252233        61782.426    -0.322
   8   2p3/2  3/2  -2   3     -40.12334033        35182.898     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49329297       -29943.395    -1.000
   8   3s1/2  1/2  -1   3      -4.51330714        29964.078     1.000
                                                     20.683    -0.000

   8   3p3/2 -3/2  -2  14      -2.38583444        -4285.845    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131621        -1225.937    -0.528
   8   3p1/2 -1/2   1   5      -2.47660825        -7774.494     0.528
   8   3p3/2  1/2  -2   4      -2.39761979         1851.618     0.084
   8   3p1/2  1/2   1   4      -2.47027488         7144.137    -0.084
   8   3p3/2  3/2  -2   3      -2.40528385         4290.524     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -28.110
                                      (S)           -28.233
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001784


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340520299
                  INT       -0.0340520299     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002471775
                  INT       -0.0002471775     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088214
                  INT        0.0000088214     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123042162
                  INT       -0.0123042162     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023712357
                  INT       -0.0023712357     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001104799
                  INT       -0.0001104799     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530494
                  INT        0.0100530494     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055587046
                  INT       -0.0055587046     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000940383
                  INT        0.0000940383     RAT   1.0000000000
 IT   4  charge   DNS        0.0164263058
                  INT        0.0164263058     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047773971
                  INT       -0.0047773971     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000181241
                  INT       -0.0000181241     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338636091
                  INT       -0.0338636091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004212721
                  INT       -0.0004212721     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020609
                  INT        0.0000020609     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560647841
                  INT       -0.0560647841     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013848711
                  INT       -0.0013848711     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070275
                  INT        0.0000070275     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556544095
                  INT       -0.0556544095     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003866749
                  INT       -0.0003866749     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001344768
                  INT       -0.0001344768     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440071414
                  INT       -0.0440071414     RAT   1.0000000000
 IT   8  spin     DNS        0.0073141527
                  INT        0.0073141527     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007440242
                  INT       -0.0007440242     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000040175
 <SCF>:     TOTDOSEF    27.3329836063  TOTDOSEFX   27.3329836063

 <CHRDNS>:  TOTNOS       9.0000040175  DQ           0.0000040175
 <CHRDNS>:  TOTDOS      27.3329836063  TOTDOSX     27.3329836063


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000402 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.70087225


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -2.04 s      0.00
  p    1.3755   1.5323    0.0391  -0.0012   0.00060 -0.00003    -0.00 ns     0.00
  d    1.3446   0.3159    0.0609   0.0012  -0.00136 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0133   0.0009  -0.00023  0.00002   -0.01
 sum   3.1795   2.9604    0.1163   0.0002  -0.00099 -0.00002    -2.07 v+c   -2.06
 E_band         1.28622576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.72 s      1.86
  p    2.3269   0.6544   -0.0068  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5409   2.6100   -1.0981  -0.0196   0.05962 -0.00037    -0.02 cor    1.84
  f    0.3588   0.0666    0.0125   0.0008  -0.00009  0.00002   -0.01
 sum  20.3560   3.8943   -1.0898  -0.0209   0.05943 -0.00040    -3.81 v+c   -1.97
 E_band         2.23375297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.67 s      6.13
  p    2.1431   0.7211    0.0077  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0041   3.5947   -0.3438  -0.0642   0.01632  0.00093     0.48 cor    6.10
  f    0.3473   0.0633    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  18.6195   4.9860   -0.3211  -0.0669   0.01626  0.00090    -6.23 v+c   -0.14
 E_band         2.88158014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.91 s     10.08
  p    2.0737   0.7644    0.0136  -0.0026   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6333   4.5968    0.3409  -0.1023  -0.01287  0.00088     0.76 cor   10.04
  f    0.3356   0.0605    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  16.1669   6.0629    0.3694  -0.1058  -0.01288  0.00086    -8.17 v+c    1.86
 E_band         3.50838375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0134   0.0004  -0.00000 -0.00000     1.52 s      0.05
  p    1.3078   1.5378    0.0374  -0.0004  -0.00055  0.00001     0.01 ns     0.00
  d    1.7669   0.3787   -0.0121  -0.0022   0.00140 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6145   3.0176    0.0390  -0.0028   0.00092 -0.00000     1.55 v+c    1.60
 E_band         1.25941586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0103  -0.0002  -0.00000  0.00000    -0.80 s      0.27
  p    1.6889   0.7342    0.0237  -0.0018  -0.00077  0.00001     0.03 ns    -0.00
  d   10.6942   2.5892    0.3839  -0.0027  -0.01844  0.00003     0.02 cor    0.27
  f    0.3241   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9037   3.9425    0.4191  -0.0053  -0.01914  0.00004    -0.75 v+c   -0.48
 E_band         2.15489244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0106   0.0001  -0.00000 -0.00000     0.73 s     -1.69
  p    1.6169   0.7912    0.0264  -0.0013  -0.00077  0.00001     0.02 ns     0.01
  d   15.9104   3.5850    0.7218   0.0191  -0.02639 -0.00070    -0.27 cor   -1.68
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0390   5.0325    0.7598   0.0173  -0.02709 -0.00070     0.49 v+c   -1.18
 E_band         2.79608800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0108   0.0027  -0.00000 -0.00000    15.93 s    -28.23
  p    1.6093   0.8218    0.0242   0.0026  -0.00072 -0.00002    -0.06 ns     0.12
  d   21.5443   4.6088    1.4006   0.2867   0.08109 -0.00455    -2.97 cor  -28.11
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6595   6.1123    1.4369   0.2916   0.08044 -0.00458    12.90 v+c  -15.21
 E_band         3.44795540 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3330   9.0000             0.0252           -0.00084
 E_band         4.87960765 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960416096418493     
 <SCF>:   QEL    21.894268561693170     
 <SCF>:   QEL    22.985988553109479     
 <SCF>:   QEL    24.062930375529231     
 <SCF>:   QEL    13.017576611298363     
 <SCF>:   QEL    21.942472334378873     
 <SCF>:   QEL    23.032514449034775     
 <SCF>:   QEL    24.112327953072182     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00959   0.00672
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  5.2268D-05     B =  2.5576D-05
     rms-error for type  2:  V =  5.5752D-05     B =  6.5350D-05
     rms-error for type  3:  V =  3.0257D-05     B =  2.5520D-04
     rms-error for type  4:  V =  4.9935D-05     B =  2.3614D-04
     rms-error for type  5:  V =  1.0071D-04     B =  5.9942D-05
     rms-error for type  6:  V =  9.9180D-06     B =  1.1892D-04
     rms-error for type  7:  V =  3.5820D-05     B =  2.7217D-04
     rms-error for type  8:  V =  2.0168D-05     B =  5.9423D-04
     iter.  51     average:  V =  1.0071D-04     B =  5.9423D-04

     execution time for last iteration        14.188 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  51 ERR 0.101E-03 0.594E-03 EF  0.70087 -0.00000 D  27.333 M   0.0252  -0.0008
     ETOT      -3090.30456338    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386299     2     2    core     -
          Al     1  13   2  s  1/2      -6.750435     2     4    core     -
          Al     1  13   2  p  1/2      -3.993494
          Al     1  13   2  p  3/2      -3.961174     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616452     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126781     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682662
          Ti     2  22   2  p  3/2     -31.259660     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364736     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681050
          Ti     2  22   3  p  3/2      -1.632970     6    18    core     -

          V      3  23   1  s  1/2    -392.027005     2     2    core     -
          V      3  23   2  s  1/2     -42.982274     2     4    core     -
          V      3  23   2  p  1/2     -36.106643
          V      3  23   2  p  3/2     -35.586350     6    10    core     -
          V      3  23   3  s  1/2      -3.929448     2    12    core     -
          V      3  23   3  p  1/2      -2.073414
          V      3  23   3  p  3/2      -2.011998     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048046     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736253
          Cr     4  24   2  p  3/2     -40.102662     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487726     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457498
          Cr     4  24   3  p  3/2      -2.380798     6    18    core     -

          Al     5  13   1  s  1/2    -109.415218     2     2    core     -
          Al     5  13   2  s  1/2      -6.771708     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649988     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162922     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718515
          Ti     6  22   2  p  3/2     -31.295527     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057543     2     2    core     -
          V      7  23   2  s  1/2     -43.013524     2     4    core     -
          V      7  23   2  p  1/2     -36.137797
          V      7  23   2  p  3/2     -35.617508     6    10    core     -
          V      7  23   3  s  1/2      -3.955780     2    12    core     -
          V      7  23   3  p  1/2      -2.098367
          V      7  23   3  p  3/2      -2.036791     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221070     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065278     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753589
          Cr     8  24   2  p  3/2     -40.119989     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503298     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472348
          Cr     8  24   3  p  3/2      -2.395557     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631100      -345271.223    -0.997
   1   1s1/2  1/2  -1   2    -109.38628683       345271.241     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044769       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042151        23336.113     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118993        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117963        -1182.160    -0.332
   1   2p1/2 -1/2   1   5      -3.99348936        -6003.855     0.332
   1   2p3/2  1/2  -2   3      -3.96116934         1180.272     0.334
   1   2p1/2  1/2   1   3      -3.99349965         6005.741    -0.334
   1   2p3/2  3/2  -2   3      -3.96115905         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61645807     -1761355.712    -0.992
   2   1s1/2  1/2  -1   2    -355.61644656      1761355.774     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12697825      -154129.085    -0.999
   2   2s1/2  1/2  -1   3     -38.12658294       154131.192     0.999
                                                      2.107    -0.000

   2   2p3/2 -3/2  -2  10     -31.25981845       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971285        -8620.922    -0.332
   2   2p1/2 -1/2   1   5     -31.68261056       -45063.001     0.331
   2   2p3/2  1/2  -2   3     -31.25960730         8610.117     0.333
   2   2p1/2  1/2   1   3     -31.68271413        45073.445    -0.333
   2   2p3/2  3/2  -2   3     -31.25950180        25846.718     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36531457       -21218.405    -1.000
   2   3s1/2  1/2  -1   3      -3.36415691        21218.096     1.000
                                                     -0.309     0.000

   2   3p3/2 -3/2  -2  14      -1.63354206        -2965.667    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315445        -1009.052    -0.312
   2   3p1/2 -1/2   1   5      -1.68086489        -5165.319     0.312
   2   3p3/2  1/2  -2   3      -1.63277304          969.404     0.354
   2   3p1/2  1/2   1   3      -1.68124686         5205.039    -0.354
   2   3p3/2  3/2  -2   3      -1.63239755         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.845
                                      (S)             1.860
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000917

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701315     -2023733.194    -0.991
   3   1s1/2  1/2  -1   2    -392.02699738      2023733.427     0.991
                                                      0.233    -0.000

   3   2s1/2 -1/2  -1   7     -42.98305383      -180153.806    -0.998
   3   2s1/2  1/2  -1   3     -42.98149370       180162.351     0.998
                                                      8.545    -0.000

   3   2p3/2 -3/2  -2   9     -35.58696584       -30275.416    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655481       -10112.128    -0.331
   3   2p1/2 -1/2   1   5     -36.10644294       -52994.200     0.330
   3   2p3/2  1/2  -2   3     -35.58614441        10072.103     0.335
   3   2p1/2  1/2   1   3     -36.10684487        53032.761    -0.334
   3   2p3/2  3/2  -2   3     -35.58573464        30276.861     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93147854       -25386.850    -1.000
   3   3s1/2  1/2  -1   3      -3.92741825        25384.224     1.000
                                                     -2.626     0.000

   3   3p3/2 -3/2  -2  14      -2.01398591        -3598.905    -1.000
   3   3p3/2 -1/2  -2   4      -2.01260223        -1271.275    -0.274
   3   3p1/2 -1/2   1   5      -2.07280777        -6249.008     0.274
   3   3p3/2  1/2  -2   4      -2.01127955         1140.122     0.389
   3   3p1/2  1/2   1   4      -2.07413434         6380.762    -0.389
   3   3p3/2  3/2  -2   3      -2.01001046         3598.289     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.118
                                      (S)             6.151
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001235

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255338     -2312158.854    -0.990
   4   1s1/2  1/2  -1   2    -430.20252387      2312159.376     0.990
                                                      0.523    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955713      -209100.538    -0.998
   4   2s1/2  1/2  -1   3     -48.04653397       209117.297     0.998
                                                     16.759    -0.000

   4   2p3/2 -3/2  -2   9     -40.10384829       -35185.054    -0.998
   4   2p3/2 -1/2  -2   3     -40.10305523       -11765.862    -0.329
   4   2p1/2 -1/2   1   5     -40.73586802       -61847.381     0.328
   4   2p3/2  1/2  -2   3     -40.10226411        11692.190     0.336
   4   2p1/2  1/2   1   3     -40.73664178        61918.181    -0.335
   4   2p3/2  3/2  -2   3     -40.10147490        35187.883     0.998
                                                     -0.043    -0.000

   4   3s1/2 -1/2  -1  11      -4.49128226       -29942.213    -1.000
   4   3s1/2  1/2  -1   3      -4.48416958        29935.042     1.000
                                                     -7.171     0.000

   4   3p3/2 -3/2  -2  14      -2.38425695        -4284.880    -1.000
   4   3p3/2 -1/2  -2   4      -2.38180757        -1551.405    -0.249
   4   3p1/2 -1/2   1   5      -2.45648262        -7437.571     0.249
   4   3p3/2  1/2  -2   4      -2.37950982         1333.221     0.410
   4   3p1/2  1/2   1   4      -2.45879070         7657.366    -0.410
   4   3p3/2  3/2  -2   3      -2.37733863         4283.266     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.064
                                      (S)            10.110
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000854

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521414      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41522158       345275.744     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170715       -23352.202    -1.000
   5   2s1/2  1/2  -1   2      -6.77170984        23352.234     1.000
                                                      0.031    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266722        -3547.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266792        -1182.434    -0.333
   5   2p1/2 -1/2   1   6      -4.01502642        -6011.326     0.333
   5   2p3/2  1/2  -2   3      -3.98266862         1182.563     0.333
   5   2p1/2  1/2   1   3      -4.01502570         6011.190    -0.333
   5   2p3/2  3/2  -2   2      -3.98266932         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999583     -1761353.555    -0.992
   6   1s1/2  1/2  -1   2    -355.64998101      1761353.621     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293946      -154128.579    -0.999
   6   2s1/2  1/2  -1   2     -38.16290435       154128.699     0.999
                                                      0.119    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554434       -25845.823    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553303        -8615.858    -0.333
   6   2p1/2 -1/2   1   5     -31.71850986       -45066.395     0.332
   6   2p3/2  1/2  -2   3     -31.29552171         8614.697     0.333
   6   2p1/2  1/2   1   3     -31.71852109        45067.538    -0.332
   6   2p3/2  3/2  -2   2     -31.29551040        25845.841     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336800       -21260.902    -1.000
   6   3s1/2  1/2  -1   3      -3.39325222        21260.992     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936404        -2975.514    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932239         -994.008    -0.331
   6   3p1/2 -1/2   1   5      -1.70756364        -5200.604     0.331
   6   3p3/2  1/2  -2   3      -1.65928082          989.698     0.336
   6   3p1/2  1/2   1   3      -1.70760500         5204.873    -0.335
   6   3p3/2  3/2  -2   3      -1.65923932         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.273
                                      (S)             0.275
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000254

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05754732     -2023733.711    -0.991
   7   1s1/2  1/2  -1   2    -392.05753844      2023733.692     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01329059      -180159.461    -0.998
   7   2s1/2  1/2  -1   3     -43.01375687       180156.845     0.998
                                                     -2.616     0.000

   7   2p3/2 -3/2  -2   9     -35.61732634       -30276.197    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744713       -10086.106    -0.333
   7   2p1/2 -1/2   1   5     -36.13785616       -53018.907     0.332
   7   2p3/2  1/2  -2   3     -35.61756798        10097.889     0.332
   7   2p1/2  1/2   1   3     -36.13773794        53007.574    -0.331
   7   2p3/2  3/2  -2   3     -35.61768888        30275.752     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95518274       -25416.926    -1.000
   7   3s1/2  1/2  -1   3      -3.95637703        25417.841     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03621095        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659289        -1183.550    -0.350
   7   3p1/2 -1/2   1   5      -2.09856609        -6352.982     0.350
   7   3p3/2  1/2  -2   3      -2.03697962         1221.757     0.316
   7   3p1/2  1/2   1   3      -2.09817794         6314.548    -0.316
   7   3p3/2  3/2  -2   3      -2.03737130         3606.501     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.711
                                      (S)            -1.720
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000211

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22104913     -2312163.480    -0.990
   8   1s1/2  1/2  -1   2    -430.22109140      2312162.082     0.990
                                                     -1.398     0.000

   8   2s1/2 -1/2  -1   7     -48.06099826      -209134.411    -0.998
   8   2s1/2  1/2  -1   3     -48.06955887       209086.761     0.998
                                                    -47.650     0.000

   8   2p3/2 -3/2  -2   9     -40.11663602       -35190.932    -0.998
   8   2p3/2 -1/2  -2   4     -40.11885602       -11626.507    -0.342
   8   2p1/2 -1/2   1   5     -40.75469796       -61982.137     0.341
   8   2p3/2  1/2  -2   3     -40.12109127        11834.670     0.323
   8   2p1/2  1/2   1   3     -40.75251218        61782.143    -0.322
   8   2p3/2  3/2  -2   3     -40.12334208        35182.884     0.998
                                                      0.122     0.000

   8   3s1/2 -1/2  -1  11      -4.49326414       -29943.360    -1.000
   8   3s1/2  1/2  -1   3      -4.51333210        29964.099     1.000
                                                     20.739    -0.000

   8   3p3/2 -3/2  -2  14      -2.38580650        -4285.837    -1.000
   8   3p3/2 -1/2  -2   4      -2.39130057        -1225.630    -0.529
   8   3p1/2 -1/2   1   5      -2.47662027        -7774.805     0.529
   8   3p3/2  1/2  -2   4      -2.39762015         1853.060     0.083
   8   3p1/2  1/2   1   4      -2.47027083         7142.685    -0.083
   8   3p3/2  3/2  -2   3      -2.40530816         4290.529     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -28.186
                                      (S)           -28.309
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001788


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340515566
                  INT       -0.0340515566     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002482018
                  INT       -0.0002482018     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088504
                  INT        0.0000088504     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123066350
                  INT       -0.0123066350     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023765310
                  INT       -0.0023765310     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001109450
                  INT       -0.0001109450     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530422
                  INT        0.0100530422     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055762288
                  INT       -0.0055762288     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000943134
                  INT        0.0000943134     RAT   1.0000000000
 IT   4  charge   DNS        0.0164263824
                  INT        0.0164263824     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047934183
                  INT       -0.0047934183     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000181659
                  INT       -0.0000181659     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338634551
                  INT       -0.0338634551     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004226884
                  INT       -0.0004226884     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020650
                  INT        0.0000020650     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560640438
                  INT       -0.0560640438     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013901486
                  INT       -0.0013901486     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070987
                  INT        0.0000070987     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556523510
                  INT       -0.0556523510     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003867717
                  INT       -0.0003867717     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001351290
                  INT       -0.0001351290     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440000484
                  INT       -0.0440000484     RAT   1.0000000000
 IT   8  spin     DNS        0.0073325883
                  INT        0.0073325883     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007460267
                  INT       -0.0007460267     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000049739
 <SCF>:     TOTDOSEF    27.3332835916  TOTDOSEFX   27.3332835916

 <CHRDNS>:  TOTNOS       9.0000049739  DQ           0.0000049739
 <CHRDNS>:  TOTDOS      27.3332835916  TOTDOSX     27.3332835916


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000497 els.
 E_F CORRECTION     -0.00000018
 NEW FERMI ENERGY    0.70087206


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -2.05 s      0.00
  p    1.3755   1.5323    0.0392  -0.0012   0.00060 -0.00003    -0.00 ns     0.00
  d    1.3446   0.3159    0.0611   0.0012  -0.00136 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0134   0.0009  -0.00023  0.00002   -0.01
 sum   3.1795   2.9604    0.1166   0.0002  -0.00099 -0.00002    -2.08 v+c   -2.07
 E_band         1.28622623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.73 s      1.86
  p    2.3270   0.6544   -0.0069  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5415   2.6100   -1.1018  -0.0197   0.05980 -0.00037    -0.02 cor    1.85
  f    0.3588   0.0666    0.0126   0.0008  -0.00009  0.00002   -0.01
 sum  20.3566   3.8943   -1.0936  -0.0209   0.05961 -0.00040    -3.82 v+c   -1.98
 E_band         2.23375100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.69 s      6.15
  p    2.1432   0.7211    0.0077  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0045   3.5947   -0.3452  -0.0645   0.01637  0.00093     0.48 cor    6.12
  f    0.3473   0.0633    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  18.6200   4.9860   -0.3225  -0.0671   0.01631  0.00090    -6.25 v+c   -0.14
 E_band         2.88157973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0016  -0.00000  0.00000    -8.94 s     10.11
  p    2.0738   0.7644    0.0136  -0.0026   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6335   4.5968    0.3415  -0.1026  -0.01291  0.00088     0.76 cor   10.06
  f    0.3356   0.0605    0.0121   0.0007  -0.00010  0.00002   -0.01
 sum  16.1672   6.0629    0.3700  -0.1061  -0.01291  0.00086    -8.20 v+c    1.86
 E_band         3.50838342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0134   0.0004  -0.00000 -0.00000     1.52 s      0.05
  p    1.3078   1.5378    0.0375  -0.0004  -0.00055  0.00001     0.01 ns     0.00
  d    1.7670   0.3787   -0.0122  -0.0022   0.00140 -0.00000     0.02 cor    0.05
  f    0.2964   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6146   3.0176    0.0391  -0.0028   0.00092 -0.00000     1.55 v+c    1.61
 E_band         1.25941594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0103  -0.0002  -0.00000  0.00000    -0.81 s      0.27
  p    1.6890   0.7342    0.0237  -0.0018  -0.00077  0.00001     0.03 ns    -0.00
  d   10.6944   2.5892    0.3850  -0.0028  -0.01849  0.00003     0.02 cor    0.27
  f    0.3241   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9039   3.9425    0.4202  -0.0054  -0.01919  0.00004    -0.76 v+c   -0.48
 E_band         2.15489257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0106   0.0001  -0.00000 -0.00000     0.75 s     -1.72
  p    1.6169   0.7912    0.0265  -0.0013  -0.00077  0.00001     0.02 ns     0.01
  d   15.9106   3.5850    0.7245   0.0194  -0.02647 -0.00071    -0.27 cor   -1.71
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0393   5.0325    0.7626   0.0176  -0.02717 -0.00071     0.51 v+c   -1.20
 E_band         2.79608863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0109   0.0027  -0.00000 -0.00000    15.97 s    -28.31
  p    1.6094   0.8218    0.0242   0.0026  -0.00072 -0.00002    -0.06 ns     0.12
  d   21.5438   4.6088    1.4047   0.2875   0.08129 -0.00456    -2.98 cor  -28.19
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6591   6.1123    1.4410   0.2924   0.08064 -0.00459    12.93 v+c  -15.25
 E_band         3.44795107 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3333   9.0000             0.0253           -0.00084
 E_band         4.87960687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960416615834708     
 <SCF>:   QEL    21.894267151828718     
 <SCF>:   QEL    22.985988162797764     
 <SCF>:   QEL    24.062930949605636     
 <SCF>:   QEL    13.017577220736626     
 <SCF>:   QEL    21.942472465911486     
 <SCF>:   QEL    23.032514234478846     
 <SCF>:   QEL    24.112326774853635     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00959   0.00672
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  5.0010D-05     B =  2.6142D-05
     rms-error for type  2:  V =  6.2826D-05     B =  6.8946D-05
     rms-error for type  3:  V =  2.7099D-05     B =  2.5414D-04
     rms-error for type  4:  V =  5.1538D-05     B =  2.3877D-04
     rms-error for type  5:  V =  8.8375D-05     B =  5.8417D-05
     rms-error for type  6:  V =  1.0308D-05     B =  1.1167D-04
     rms-error for type  7:  V =  2.9835D-05     B =  2.5313D-04
     rms-error for type  8:  V =  1.9080D-05     B =  5.9660D-04
     iter.  52     average:  V =  8.8375D-05     B =  5.9660D-04

     execution time for last iteration        14.181 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  52 ERR 0.884E-04 0.597E-03 EF  0.70087 -0.00000 D  27.333 M   0.0253  -0.0008
     ETOT      -3090.30456343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386287     2     2    core     -
          Al     1  13   2  s  1/2      -6.750432     2     4    core     -
          Al     1  13   2  p  1/2      -3.993492
          Al     1  13   2  p  3/2      -3.961172     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616385     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126753     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682630
          Ti     2  22   2  p  3/2     -31.259628     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364737     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681052
          Ti     2  22   3  p  3/2      -1.632972     6    18    core     -

          V      3  23   1  s  1/2    -392.026940     2     2    core     -
          V      3  23   2  s  1/2     -42.982245     2     4    core     -
          V      3  23   2  p  1/2     -36.106610
          V      3  23   2  p  3/2     -35.586317     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073413
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202438     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048005     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736205
          Cr     4  24   2  p  3/2     -40.102614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380797     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771704     2     4    core     -
          Al     5  13   2  p  1/2      -4.015022
          Al     5  13   2  p  3/2      -3.982664     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649955     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162913     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718504
          Ti     6  22   2  p  3/2     -31.295516     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393311     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707585
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057504     2     2    core     -
          V      7  23   2  s  1/2     -43.013512     2     4    core     -
          V      7  23   2  p  1/2     -36.137782
          V      7  23   2  p  3/2     -35.617493     6    10    core     -
          V      7  23   3  s  1/2      -3.955779     2    12    core     -
          V      7  23   3  p  1/2      -2.098366
          V      7  23   3  p  3/2      -2.036790     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220966     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065230     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753534
          Cr     8  24   2  p  3/2     -40.119934     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503288     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472338
          Cr     8  24   3  p  3/2      -2.395547     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629939      -345271.206    -0.997
   1   1s1/2  1/2  -1   2    -109.38627471       345271.224     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044535       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75041860        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118761        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117709        -1182.181    -0.332
   1   2p1/2 -1/2   1   5      -3.99348658        -6003.832     0.332
   1   2p3/2  1/2  -2   3      -3.96116657         1180.251     0.334
   1   2p1/2  1/2   1   3      -3.99349710         6005.760    -0.334
   1   2p3/2  3/2  -2   3      -3.96115606         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61639063     -1761355.658    -0.992
   2   1s1/2  1/2  -1   2    -355.61637887      1761355.720     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695321      -154128.994    -0.999
   2   2s1/2  1/2  -1   3     -38.12655330       154131.124     0.999
                                                      2.130    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978848       -25846.341    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968164        -8620.979    -0.332
   2   2p1/2 -1/2   1   5     -31.68257780       -45062.909     0.331
   2   2p3/2  1/2  -2   3     -31.25957485         8610.047     0.333
   2   2p1/2  1/2   1   3     -31.68268258        45073.476    -0.333
   2   2p3/2  3/2  -2   3     -31.25946811        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532269       -21218.378    -1.000
   2   3s1/2  1/2  -1   3      -3.36415180        21218.065     1.000
                                                     -0.313     0.000

   2   3p3/2 -3/2  -2  14      -1.63355056        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315846        -1009.292    -0.312
   2   3p1/2 -1/2   1   5      -1.68086473        -5165.067     0.311
   2   3p3/2  1/2  -2   3      -1.63277270          969.191     0.354
   2   3p1/2  1/2   1   3      -1.68125105         5205.240    -0.354
   2   3p3/2  3/2  -2   3      -1.63239300         2965.579     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.866
                                      (S)             1.880
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000927

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02694765     -2023733.139    -0.991
   3   1s1/2  1/2  -1   2    -392.02693160      2023733.377     0.991
                                                      0.238    -0.000

   3   2s1/2 -1/2  -1   7     -42.98303969      -180153.648    -0.998
   3   2s1/2  1/2  -1   3     -42.98145055       180162.352     0.998
                                                      8.704    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694439       -30275.385    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652570       -10112.497    -0.331
   3   2p1/2 -1/2   1   5     -36.10640600       -52993.809     0.330
   3   2p3/2  1/2  -2   3     -35.58610768        10071.728     0.335
   3   2p1/2  1/2   1   3     -36.10681540        53033.086    -0.334
   3   2p3/2  3/2  -2   3     -35.58569030        30276.857     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93151517       -25386.847    -1.000
   3   3s1/2  1/2  -1   3      -3.92737944        25384.172     1.000
                                                     -2.676     0.000

   3   3p3/2 -3/2  -2  14      -2.01402205        -3598.905    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261154        -1272.726    -0.273
   3   3p1/2 -1/2   1   5      -2.07279677        -6247.540     0.273
   3   3p3/2  1/2  -2   4      -2.01126438         1139.128     0.390
   3   3p1/2  1/2   1   4      -2.07414789         6381.750    -0.390
   3   3p3/2  3/2  -2   3      -2.00997276         3598.278     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.231
                                      (S)             6.265
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001258

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20245258     -2312158.764    -0.990
   4   1s1/2  1/2  -1   2    -430.20242265      2312159.294     0.990
                                                      0.530    -0.000

   4   2s1/2 -1/2  -1   7     -48.04953903      -209100.282    -0.998
   4   2s1/2  1/2  -1   3     -48.04647115       209117.288     0.998
                                                     17.007    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381821       -35185.004    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301339       -11766.403    -0.329
   4   2p1/2 -1/2   1   5     -40.73581412       -61846.800     0.328
   4   2p3/2  1/2  -2   3     -40.10221056        11691.641     0.336
   4   2p1/2  1/2   1   3     -40.73659933        61918.647    -0.335
   4   2p3/2  3/2  -2   3     -40.10140972        35187.874     0.998
                                                     -0.043    -0.000

   4   3s1/2 -1/2  -1  11      -4.49133385       -29942.238    -1.000
   4   3s1/2  1/2  -1   3      -4.48411600        29934.960     1.000
                                                     -7.278     0.000

   4   3p3/2 -3/2  -2  14      -2.38430711        -4284.887    -1.000
   4   3p3/2 -1/2  -2   4      -2.38181931        -1553.450    -0.248
   4   3p1/2 -1/2   1   5      -2.45646874        -7435.502     0.248
   4   3p3/2  1/2  -2   4      -2.37948784         1332.019     0.411
   4   3p1/2  1/2   1   4      -2.45881069         7658.568    -0.411
   4   3p3/2  3/2  -2   3      -2.37728652         4283.249     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.213
                                      (S)            10.259
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000866

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520894      -345275.710    -0.997
   5   1s1/2  1/2  -1   2    -109.41521644       345275.733     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170228       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77170493        23352.239     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266298        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266365        -1182.437    -0.333
   5   2p1/2 -1/2   1   6      -4.01502213        -6011.325     0.333
   5   2p3/2  1/2  -2   3      -3.98266433         1182.561     0.333
   5   2p1/2  1/2   1   3      -4.01502144         6011.194    -0.333
   5   2p3/2  3/2  -2   2      -3.98266500         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64996247     -1761353.517    -0.992
   6   1s1/2  1/2  -1   2    -355.64994745      1761353.584     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293310      -154128.524    -0.999
   6   2s1/2  1/2  -1   2     -38.16289372       154128.666     0.999
                                                      0.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553498       -25845.811    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552251        -8615.913    -0.333
   6   2p1/2 -1/2   1   5     -31.71849801       -45066.320     0.332
   6   2p3/2  1/2  -2   3     -31.29551004         8614.635     0.333
   6   2p1/2  1/2   1   3     -31.71851038        45067.577    -0.332
   6   2p3/2  3/2  -2   2     -31.29549757        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337502       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324625        21260.997     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937085        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932483         -994.236    -0.331
   6   3p1/2 -1/2   1   5      -1.70756176        -5200.378     0.331
   6   3p3/2  1/2  -2   3      -1.65927891          989.474     0.336
   6   3p1/2  1/2   1   3      -1.70760748         5205.098    -0.336
   6   3p3/2  3/2  -2   3      -1.65923307         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000266

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750895     -2023733.671    -0.991
   7   1s1/2  1/2  -1   2    -392.05749976      2023733.648     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01325853      -180159.523    -0.998
   7   2s1/2  1/2  -1   3     -43.01376509       180156.681     0.998
                                                     -2.841     0.000

   7   2p3/2 -3/2  -2   9     -35.61729578       -30276.204    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742707       -10085.591    -0.333
   7   2p1/2 -1/2   1   5     -36.13784628       -53019.378     0.332
   7   2p3/2  1/2  -2   3     -35.61755841        10098.399     0.332
   7   2p1/2  1/2   1   3     -36.13771778        53007.060    -0.331
   7   2p3/2  3/2  -2   3     -35.61768983        30275.721     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95513023       -25416.892    -1.000
   7   3s1/2  1/2  -1   3      -3.95642853        25417.884     1.000
                                                      0.992    -0.000

   7   3p3/2 -3/2  -2  14      -2.03615943        -3606.262    -1.000
   7   3p3/2 -1/2  -2   4      -2.03657430        -1181.975    -0.351
   7   3p1/2 -1/2   1   5      -2.09858315        -6354.568     0.351
   7   3p3/2  1/2  -2   3      -2.03699483         1223.523     0.315
   7   3p1/2  1/2   1   3      -2.09816109         6312.774    -0.315
   7   3p3/2  3/2  -2   3      -2.03742123         3606.511     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.862
                                      (S)            -1.872
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22094465     -2312163.409    -0.990
   8   1s1/2  1/2  -1   2    -430.22098753      2312161.991     0.990
                                                     -1.418     0.000

   8   2s1/2 -1/2  -1   7     -48.06089057      -209134.620    -0.998
   8   2s1/2  1/2  -1   3     -48.06957054       209086.307     0.998
                                                    -48.314     0.000

   8   2p3/2 -3/2  -2   9     -40.11653463       -35190.960    -0.998
   8   2p3/2 -1/2  -2   4     -40.11878538       -11625.092    -0.342
   8   2p1/2 -1/2   1   5     -40.75465846       -61983.438     0.341
   8   2p3/2  1/2  -2   3     -40.12105180        11836.158     0.323
   8   2p1/2  1/2   1   3     -40.75244219        61780.655    -0.322
   8   2p3/2  3/2  -2   3     -40.12333422        35182.800     0.998
                                                      0.123     0.000

   8   3s1/2 -1/2  -1  11      -4.49311427       -29943.176    -1.000
   8   3s1/2  1/2  -1   3      -4.51346192        29964.203     1.000
                                                     21.027    -0.000

   8   3p3/2 -3/2  -2  14      -2.38566106        -4285.796    -1.000
   8   3p3/2 -1/2  -2   4      -2.39121893        -1224.049    -0.531
   8   3p1/2 -1/2   1   5      -2.47668292        -7776.400     0.531
   8   3p3/2  1/2  -2   4      -2.39762163         1860.586     0.080
   8   3p1/2  1/2   1   4      -2.47024993         7135.109    -0.079
   8   3p3/2  3/2  -2   3      -2.40543455         4290.553     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.580
                                      (S)           -28.705
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001811


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340494163
                  INT       -0.0340494163     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002531506
                  INT       -0.0002531506     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000089957
                  INT        0.0000089957     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123173738
                  INT       -0.0123173738     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024060257
                  INT       -0.0024060257     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131180
                  INT       -0.0001131180     RAT   1.0000000000
 IT   3  charge   DNS        0.0100528541
                  INT        0.0100528541     RAT   1.0000000000
 IT   3  spin     DNS       -0.0056664920
                  INT       -0.0056664920     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000958028
                  INT        0.0000958028     RAT   1.0000000000
 IT   4  charge   DNS        0.0164255254
                  INT        0.0164255254     RAT   1.0000000000
 IT   4  spin     DNS       -0.0048745837
                  INT       -0.0048745837     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000183936
                  INT       -0.0000183936     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338628164
                  INT       -0.0338628164     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004298306
                  INT       -0.0004298306     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020899
                  INT        0.0000020899     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560609497
                  INT       -0.0560609497     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014160054
                  INT       -0.0014160054     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074375
                  INT        0.0000074375     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556430296
                  INT       -0.0556430296     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003869373
                  INT       -0.0003869373     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001382997
                  INT       -0.0001382997     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439643428
                  INT       -0.0439643428     RAT   1.0000000000
 IT   8  spin     DNS        0.0074317234
                  INT        0.0074317234     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007563688
                  INT       -0.0007563688     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000339975
 <SCF>:     TOTDOSEF    27.3345357636  TOTDOSEFX   27.3345357636

 <CHRDNS>:  TOTNOS       9.0000339975  DQ           0.0000339975
 <CHRDNS>:  TOTDOS      27.3345357636  TOTDOSX     27.3345357636


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003400 els.
 E_F CORRECTION     -0.00000124
 NEW FERMI ENERGY    0.70087082


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.09 s      0.00
  p    1.3756   1.5323    0.0398  -0.0012   0.00061 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0621   0.0012  -0.00138 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0136   0.0009  -0.00023  0.00002   -0.01
 sum   3.1797   2.9604    0.1184   0.0002  -0.00100 -0.00002    -2.12 v+c   -2.11
 E_band         1.28622793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.79 s      1.88
  p    2.3273   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5439   2.6100   -1.1208  -0.0199   0.06074 -0.00038    -0.02 cor    1.87
  f    0.3588   0.0666    0.0128   0.0008  -0.00009  0.00002   -0.01
 sum  20.3593   3.8943   -1.1127  -0.0212   0.06055 -0.00041    -3.88 v+c   -2.02
 E_band         2.23374537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.82 s      6.27
  p    2.1434   0.7211    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0061   3.5947   -0.3518  -0.0656   0.01659  0.00095     0.49 cor    6.23
  f    0.3473   0.0633    0.0126   0.0007  -0.00010  0.00002   -0.01
 sum  18.6219   4.9860   -0.3289  -0.0683   0.01652  0.00092    -6.37 v+c   -0.14
 E_band         2.88157898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.08 s     10.26
  p    2.0741   0.7643    0.0136  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6345   4.5968    0.3454  -0.1042  -0.01312  0.00089     0.77 cor   10.21
  f    0.3356   0.0605    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  16.1684   6.0629    0.3741  -0.1078  -0.01313  0.00087    -8.33 v+c    1.88
 E_band         3.50837825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0136   0.0004  -0.00000 -0.00000     1.54 s      0.06
  p    1.3079   1.5378    0.0380  -0.0005  -0.00056  0.00001     0.01 ns     0.00
  d    1.7671   0.3787   -0.0125  -0.0023   0.00143 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6149   3.0176    0.0396  -0.0029   0.00094 -0.00000     1.57 v+c    1.63
 E_band         1.25941541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0104  -0.0002  -0.00000  0.00000    -0.84 s      0.30
  p    1.6892   0.7342    0.0240  -0.0018  -0.00078  0.00001     0.03 ns    -0.00
  d   10.6951   2.5892    0.3906  -0.0029  -0.01878  0.00003     0.02 cor    0.30
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9049   3.9425    0.4263  -0.0056  -0.01949  0.00004    -0.79 v+c   -0.49
 E_band         2.15489206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0108   0.0001  -0.00000 -0.00000     0.84 s     -1.87
  p    1.6171   0.7912    0.0268  -0.0013  -0.00078  0.00001     0.02 ns     0.01
  d   15.9117   3.5850    0.7385   0.0205  -0.02688 -0.00074    -0.28 cor   -1.86
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0406   5.0325    0.7771   0.0187  -0.02759 -0.00074     0.58 v+c   -1.28
 E_band         2.79608956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0110   0.0028  -0.00000 -0.00000    16.18 s    -28.70
  p    1.6096   0.8218    0.0245   0.0027  -0.00073 -0.00002    -0.06 ns     0.12
  d   21.5412   4.6088    1.4259   0.2915   0.08238 -0.00463    -3.02 cor  -28.58
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6567   6.1123    1.4626   0.2964   0.08172 -0.00465    13.11 v+c  -15.47
 E_band         3.44792617 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3345   9.0000             0.0258           -0.00086
 E_band         4.87960024 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960420253101359     
 <SCF>:   QEL    21.894269162732652     
 <SCF>:   QEL    22.985990656513799     
 <SCF>:   QEL    24.062930127896813     
 <SCF>:   QEL    13.017580724967171     
 <SCF>:   QEL    21.942472933508707     
 <SCF>:   QEL    23.032511480885773     
 <SCF>:   QEL    24.112319772244078     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456373

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.6874D-05     B =  2.7680D-05
     rms-error for type  2:  V =  8.3402D-06     B =  7.6940D-05
     rms-error for type  3:  V =  3.1235D-05     B =  2.4470D-04
     rms-error for type  4:  V =  8.2139D-06     B =  2.5607D-04
     rms-error for type  5:  V =  2.6018D-05     B =  5.3047D-05
     rms-error for type  6:  V =  2.1608D-05     B =  8.1860D-05
     rms-error for type  7:  V =  1.6697D-05     B =  1.7116D-04
     rms-error for type  8:  V =  2.2401D-05     B =  6.0143D-04
     iter.  53     average:  V =  3.1235D-05     B =  6.0143D-04

     execution time for last iteration        14.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  53 ERR 0.312E-04 0.601E-03 EF  0.70087 -0.00000 D  27.335 M   0.0258  -0.0009
     ETOT      -3090.30456373    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386286     2     2    core     -
          Al     1  13   2  s  1/2      -6.750432     2     4    core     -
          Al     1  13   2  p  1/2      -3.993491
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616375     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126750     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682626
          Ti     2  22   2  p  3/2     -31.259624     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364738     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681053
          Ti     2  22   3  p  3/2      -1.632973     6    18    core     -

          V      3  23   1  s  1/2    -392.026929     2     2    core     -
          V      3  23   2  s  1/2     -42.982241     2     4    core     -
          V      3  23   2  p  1/2     -36.106605
          V      3  23   2  p  3/2     -35.586312     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202422     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047999     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736197
          Cr     4  24   2  p  3/2     -40.102606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487724     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380796     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771703     2     4    core     -
          Al     5  13   2  p  1/2      -4.015021
          Al     5  13   2  p  3/2      -3.982664     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649950     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718502
          Ti     6  22   2  p  3/2     -31.295515     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057499     2     2    core     -
          V      7  23   2  s  1/2     -43.013510     2     4    core     -
          V      7  23   2  p  1/2     -36.137779
          V      7  23   2  p  3/2     -35.617490     6    10    core     -
          V      7  23   3  s  1/2      -3.955779     2    12    core     -
          V      7  23   3  p  1/2      -2.098366
          V      7  23   3  p  3/2      -2.036790     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220947     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065219     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753522
          Cr     8  24   2  p  3/2     -40.119922     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503283     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472334
          Cr     8  24   3  p  3/2      -2.395543     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629818      -345271.204    -0.997
   1   1s1/2  1/2  -1   2    -109.38627319       345271.223     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044515       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75041805        23336.108     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118742        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117675        -1182.194    -0.332
   1   2p1/2 -1/2   1   5      -3.99348610        -6003.818     0.332
   1   2p3/2  1/2  -2   3      -3.96116610         1180.238     0.334
   1   2p1/2  1/2   1   3      -3.99349676         6005.772    -0.334
   1   2p3/2  3/2  -2   3      -3.96115544         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638115     -1761355.649    -0.992
   2   1s1/2  1/2  -1   2    -355.61636927      1761355.712     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695083      -154128.977    -0.999
   2   2s1/2  1/2  -1   3     -38.12654916       154131.116     0.999
                                                      2.139    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978524       -25846.338    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967792        -8621.003    -0.332
   2   2p1/2 -1/2   1   5     -31.68257355       -45062.880     0.331
   2   2p3/2  1/2  -2   3     -31.25957065         8610.022     0.333
   2   2p1/2  1/2   1   3     -31.68267881        45073.494    -0.333
   2   2p3/2  3/2  -2   3     -31.25946344        25846.700     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532629       -21218.375    -1.000
   2   3s1/2  1/2  -1   3      -3.36415043        21218.059     1.000
                                                     -0.315     0.000

   2   3p3/2 -3/2  -2  14      -1.63355418        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316040        -1009.382    -0.311
   2   3p1/2 -1/2   1   5      -1.68086513        -5164.975     0.311
   2   3p3/2  1/2  -2   3      -1.63277302          969.112     0.354
   2   3p1/2  1/2   1   3      -1.68125309         5205.318    -0.354
   2   3p3/2  3/2  -2   3      -1.63239174         2965.578     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.873
                                      (S)             1.887
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000930

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693748     -2023733.131    -0.991
   3   1s1/2  1/2  -1   2    -392.02692129      2023733.370     0.991
                                                      0.239    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304159      -180153.601    -0.998
   3   2s1/2  1/2  -1   3     -42.98143951       180162.376     0.998
                                                      8.774    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694428       -30275.376    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652218       -10112.663    -0.331
   3   2p1/2 -1/2   1   5     -36.10639908       -52993.643     0.330
   3   2p3/2  1/2  -2   3     -35.58610075        10071.562     0.335
   3   2p1/2  1/2   1   3     -36.10681181        53033.240    -0.334
   3   2p3/2  3/2  -2   3     -35.58567998        30276.861     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93153158       -25386.854    -1.000
   3   3s1/2  1/2  -1   3      -3.92736219        25384.156     1.000
                                                     -2.698     0.000

   3   3p3/2 -3/2  -2  14      -2.01403817        -3598.907    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261567        -1273.376    -0.272
   3   3p1/2 -1/2   1   5      -2.07279189        -6246.886     0.272
   3   3p3/2  1/2  -2   4      -2.01125760         1138.687     0.390
   3   3p1/2  1/2   1   4      -2.07415396         6382.192    -0.390
   3   3p3/2  3/2  -2   3      -2.00995593         3598.274     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.281
                                      (S)             6.316
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001268

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243724     -2312158.749    -0.990
   4   1s1/2  1/2  -1   2    -430.20240708      2312159.283     0.990
                                                      0.533    -0.000

   4   2s1/2 -1/2  -1   7     -48.04954225      -209100.209    -0.998
   4   2s1/2  1/2  -1   3     -48.04645519       209117.322     0.998
                                                     17.113    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381831       -35184.990    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300845       -11766.638    -0.329
   4   2p1/2 -1/2   1   5     -40.73580418       -61846.565     0.328
   4   2p3/2  1/2  -2   3     -40.10220060        11691.409     0.336
   4   2p1/2  1/2   1   3     -40.73659429        61918.861    -0.335
   4   2p3/2  3/2  -2   3     -40.10139476        35187.879     0.998
                                                     -0.043    -0.000

   4   3s1/2 -1/2  -1  11      -4.49135590       -29942.254    -1.000
   4   3s1/2  1/2  -1   3      -4.48409276        29934.933     1.000
                                                     -7.321     0.000

   4   3p3/2 -3/2  -2  14      -2.38432861        -4284.890    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182422        -1554.335    -0.248
   4   3p1/2 -1/2   1   5      -2.45646266        -7434.610     0.247
   4   3p3/2  1/2  -2   4      -2.37947820         1331.503     0.411
   4   3p1/2  1/2   1   4      -2.45881921         7659.087    -0.411
   4   3p3/2  3/2  -2   3      -2.37726389         4283.243     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.278
                                      (S)            10.325
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000872

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520879      -345275.709    -0.997
   5   1s1/2  1/2  -1   2    -109.41521624       345275.733     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170179       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77170433        23352.240     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266258        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266320        -1182.441    -0.333
   5   2p1/2 -1/2   1   6      -4.01502164        -6011.321     0.333
   5   2p3/2  1/2  -2   3      -3.98266383         1182.557     0.333
   5   2p1/2  1/2   1   3      -4.01502099         6011.198    -0.333
   5   2p3/2  3/2  -2   2      -3.98266445         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995768     -1761353.512    -0.992
   6   1s1/2  1/2  -1   2    -355.64994256      1761353.579     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293296      -154128.512    -0.999
   6   2s1/2  1/2  -1   2     -38.16289117       154128.667     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553424       -25845.808    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552113        -8615.946    -0.333
   6   2p1/2 -1/2   1   5     -31.71849596       -45066.286     0.332
   6   2p3/2  1/2  -2   3     -31.29550801         8614.601     0.333
   6   2p1/2  1/2   1   3     -31.71850896        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29549490        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337844       -21260.908    -1.000
   6   3s1/2  1/2  -1   3      -3.39324242        21260.997     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937425        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932580         -994.363    -0.331
   6   3p1/2 -1/2   1   5      -1.70756032        -5200.251     0.330
   6   3p3/2  1/2  -2   3      -1.65927744          989.349     0.336
   6   3p1/2  1/2   1   3      -1.70760846         5205.223    -0.336
   6   3p3/2  3/2  -2   3      -1.65922919         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.309
                                      (S)             0.311
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000273

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750320     -2023733.667    -0.991
   7   1s1/2  1/2  -1   2    -392.05749384      2023733.642     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01324636      -180159.572    -0.998
   7   2s1/2  1/2  -1   3     -43.01377314       180156.618     0.998
                                                     -2.954     0.000

   7   2p3/2 -3/2  -2   9     -35.61728541       -30276.212    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742196       -10085.334    -0.333
   7   2p1/2 -1/2   1   5     -36.13784636       -53019.622     0.332
   7   2p3/2  1/2  -2   3     -35.61755858        10098.656     0.332
   7   2p1/2  1/2   1   3     -36.13771271        53006.809    -0.331
   7   2p3/2  3/2  -2   3     -35.61769527        30275.710     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95510351       -25416.872    -1.000
   7   3s1/2  1/2  -1   3      -3.95645399        25417.903     1.000
                                                      1.031    -0.000

   7   3p3/2 -3/2  -2  14      -2.03613331        -3606.257    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656469        -1181.188    -0.352
   7   3p1/2 -1/2   1   5      -2.09859146        -6355.360     0.352
   7   3p3/2  1/2  -2   3      -2.03700216         1224.413     0.314
   7   3p1/2  1/2   1   3      -2.09815239         6311.880    -0.314
   7   3p3/2  3/2  -2   3      -2.03744601         3606.516     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.938
                                      (S)            -1.948
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000246

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22092556     -2312163.402    -0.990
   8   1s1/2  1/2  -1   2    -430.22096868      2312161.975     0.990
                                                     -1.427     0.000

   8   2s1/2 -1/2  -1   7     -48.06085199      -209134.755    -0.998
   8   2s1/2  1/2  -1   3     -48.06958645       209086.138     0.998
                                                    -48.617     0.000

   8   2p3/2 -3/2  -2   9     -40.11650107       -35190.982    -0.998
   8   2p3/2 -1/2  -2   4     -40.11876584       -11624.449    -0.342
   8   2p1/2 -1/2   1   5     -40.75465331       -61984.047     0.341
   8   2p3/2  1/2  -2   3     -40.12104648        11836.840     0.323
   8   2p1/2  1/2   1   3     -40.75242313        61779.992    -0.322
   8   2p3/2  3/2  -2   3     -40.12334332        35182.771     0.998
                                                      0.124     0.000

   8   3s1/2 -1/2  -1  11      -4.49304585       -29943.095    -1.000
   8   3s1/2  1/2  -1   3      -4.51352106        29964.255     1.000
                                                     21.160    -0.000

   8   3p3/2 -3/2  -2  14      -2.38559478        -4285.778    -1.000
   8   3p3/2 -1/2  -2   4      -2.39118162        -1223.339    -0.532
   8   3p1/2 -1/2   1   5      -2.47671160        -7777.120     0.532
   8   3p3/2  1/2  -2   4      -2.39762214         1864.030     0.078
   8   3p1/2  1/2   1   4      -2.47024060         7131.643    -0.078
   8   3p3/2  3/2  -2   3      -2.40549218         4290.565     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.758
                                      (S)           -28.884
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001821


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340479099
                  INT       -0.0340479099     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002555432
                  INT       -0.0002555432     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090623
                  INT        0.0000090623     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123246259
                  INT       -0.0123246259     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024182173
                  INT       -0.0024182173     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001142169
                  INT       -0.0001142169     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530676
                  INT        0.0100530676     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057076153
                  INT       -0.0057076153     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000964557
                  INT        0.0000964557     RAT   1.0000000000
 IT   4  charge   DNS        0.0164270519
                  INT        0.0164270519     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049121646
                  INT       -0.0049121646     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000184941
                  INT       -0.0000184941     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338622289
                  INT       -0.0338622289     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004331311
                  INT       -0.0004331311     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020993
                  INT        0.0000020993     RAT   1.0000000001
 IT   6  charge   DNS       -0.0560582705
                  INT       -0.0560582705     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014283073
                  INT       -0.0014283073     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076102
                  INT        0.0000076102     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556366617
                  INT       -0.0556366617     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003872814
                  INT       -0.0003872814     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001397872
                  INT       -0.0001397872     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439457046
                  INT       -0.0439457046     RAT   1.0000000000
 IT   8  spin     DNS        0.0074753979
                  INT        0.0074753979     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007610310
                  INT       -0.0007610310     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000084380
 <SCF>:     TOTDOSEF    27.3355836030  TOTDOSEFX   27.3355836030

 <CHRDNS>:  TOTNOS       9.0000084380  DQ           0.0000084380
 <CHRDNS>:  TOTDOS      27.3355836030  TOTDOSX     27.3355836030


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000844 els.
 E_F CORRECTION     -0.00000031
 NEW FERMI ENERGY    0.70087051


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.11 s      0.00
  p    1.3757   1.5323    0.0400  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0625   0.0012  -0.00139 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0137   0.0009  -0.00024  0.00002   -0.01
 sum   3.1798   2.9604    0.1192   0.0002  -0.00101 -0.00002    -2.14 v+c   -2.13
 E_band         1.28622960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.82 s      1.89
  p    2.3275   0.6544   -0.0074  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5455   2.6100   -1.1296  -0.0200   0.06117 -0.00038    -0.02 cor    1.87
  f    0.3588   0.0666    0.0129   0.0008  -0.00009  0.00002   -0.01
 sum  20.3612   3.8943   -1.1216  -0.0213   0.06098 -0.00041    -3.91 v+c   -2.04
 E_band         2.23374200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.87 s      6.32
  p    2.1436   0.7210    0.0075  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0075   3.5947   -0.3551  -0.0661   0.01669  0.00095     0.49 cor    6.28
  f    0.3473   0.0633    0.0127   0.0007  -0.00010  0.00002   -0.01
 sum  18.6235   4.9860   -0.3321  -0.0688   0.01663  0.00093    -6.43 v+c   -0.14
 E_band         2.88157879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.15 s     10.32
  p    2.0743   0.7643    0.0136  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6355   4.5968    0.3469  -0.1049  -0.01321  0.00090     0.78 cor   10.28
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1696   6.0629    0.3757  -0.1085  -0.01322  0.00088    -8.39 v+c    1.89
 E_band         3.50837589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0137   0.0004  -0.00000 -0.00000     1.55 s      0.06
  p    1.3080   1.5378    0.0383  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7673   0.3787   -0.0126  -0.0023   0.00144 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6151   3.0176    0.0398  -0.0029   0.00095 -0.00000     1.58 v+c    1.64
 E_band         1.25941586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0105  -0.0002  -0.00000  0.00000    -0.86 s      0.31
  p    1.6893   0.7342    0.0241  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6956   2.5892    0.3931  -0.0030  -0.01891  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9055   3.9425    0.4290  -0.0057  -0.01962  0.00004    -0.81 v+c   -0.50
 E_band         2.15489242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0108   0.0001  -0.00000 -0.00000     0.88 s     -1.95
  p    1.6173   0.7912    0.0269  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9123   3.5850    0.7450   0.0211  -0.02707 -0.00075    -0.29 cor   -1.94
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0413   5.0325    0.7837   0.0193  -0.02778 -0.00075     0.62 v+c   -1.32
 E_band         2.79609318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0111   0.0028  -0.00000 -0.00000    16.28 s    -28.88
  p    1.6097   0.8218    0.0246   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5399   4.6088    1.4354   0.2933   0.08286 -0.00466    -3.04 cor  -28.76
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6555   6.1123    1.4724   0.2983   0.08219 -0.00468    13.18 v+c  -15.58
 E_band         3.44791728 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3356   9.0000             0.0260           -0.00087
 E_band         4.87959942 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960421962400149     
 <SCF>:   QEL    21.894267377440638     
 <SCF>:   QEL    22.985990102722084     
 <SCF>:   QEL    24.062927521316084     
 <SCF>:   QEL    13.017581383664069     
 <SCF>:   QEL    21.942472389962649     
 <SCF>:   QEL    23.032513790255255     
 <SCF>:   QEL    24.112318190760579     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  7.5712D-06     B =  2.9421D-05
     rms-error for type  2:  V =  1.0996D-05     B =  8.5281D-05
     rms-error for type  3:  V =  3.2092D-05     B =  2.4240D-04
     rms-error for type  4:  V =  2.2855D-05     B =  2.6122D-04
     rms-error for type  5:  V =  3.1614D-05     B =  4.9761D-05
     rms-error for type  6:  V =  7.3040D-06     B =  6.6622D-05
     rms-error for type  7:  V =  6.3209D-06     B =  1.2907D-04
     rms-error for type  8:  V =  2.8239D-05     B =  6.0749D-04
     iter.  54     average:  V =  3.2092D-05     B =  6.0749D-04

     execution time for last iteration        14.185 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  54 ERR 0.321E-04 0.607E-03 EF  0.70087 -0.00000 D  27.336 M   0.0260  -0.0009
     ETOT      -3090.30456382    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386286     2     2    core     -
          Al     1  13   2  s  1/2      -6.750432     2     4    core     -
          Al     1  13   2  p  1/2      -3.993491
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126751     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682627
          Ti     2  22   2  p  3/2     -31.259625     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364739     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681053
          Ti     2  22   3  p  3/2      -1.632973     6    18    core     -

          V      3  23   1  s  1/2    -392.026930     2     2    core     -
          V      3  23   2  s  1/2     -42.982241     2     4    core     -
          V      3  23   2  p  1/2     -36.106605
          V      3  23   2  p  3/2     -35.586312     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073413
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202422     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047999     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736197
          Cr     4  24   2  p  3/2     -40.102606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487724     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380796     6    18    core     -

          Al     5  13   1  s  1/2    -109.415212     2     2    core     -
          Al     5  13   2  s  1/2      -6.771703     2     4    core     -
          Al     5  13   2  p  1/2      -4.015021
          Al     5  13   2  p  3/2      -3.982663     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649950     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718502
          Ti     6  22   2  p  3/2     -31.295514     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057498     2     2    core     -
          V      7  23   2  s  1/2     -43.013509     2     4    core     -
          V      7  23   2  p  1/2     -36.137779
          V      7  23   2  p  3/2     -35.617490     6    10    core     -
          V      7  23   3  s  1/2      -3.955779     2    12    core     -
          V      7  23   3  p  1/2      -2.098366
          V      7  23   3  p  3/2      -2.036790     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220946     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065218     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753521
          Cr     8  24   2  p  3/2     -40.119921     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503283     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472334
          Cr     8  24   3  p  3/2      -2.395543     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629809      -345271.204    -0.997
   1   1s1/2  1/2  -1   2    -109.38627311       345271.223     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044515       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75041805        23336.108     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118743        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117677        -1182.193    -0.332
   1   2p1/2 -1/2   1   5      -3.99348612        -6003.819     0.332
   1   2p3/2  1/2  -2   3      -3.96116612         1180.239     0.334
   1   2p1/2  1/2   1   3      -3.99349678         6005.772    -0.334
   1   2p3/2  3/2  -2   3      -3.96115547         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638228     -1761355.649    -0.992
   2   1s1/2  1/2  -1   2    -355.61637040      1761355.713     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695169      -154128.977    -0.999
   2   2s1/2  1/2  -1   3     -38.12654972       154131.118     0.999
                                                      2.141    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978612       -25846.338    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967872        -8621.007    -0.332
   2   2p1/2 -1/2   1   5     -31.68257428       -45062.876     0.331
   2   2p3/2  1/2  -2   3     -31.25957137         8610.018     0.333
   2   2p1/2  1/2   1   3     -31.68267961        45073.499    -0.333
   2   2p3/2  3/2  -2   3     -31.25946408        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532705       -21218.376    -1.000
   2   3s1/2  1/2  -1   3      -3.36415027        21218.060     1.000
                                                     -0.316     0.000

   2   3p3/2 -3/2  -2  14      -1.63355491        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316082        -1009.399    -0.311
   2   3p1/2 -1/2   1   5      -1.68086527        -5164.958     0.311
   2   3p3/2  1/2  -2   3      -1.63277314          969.098     0.354
   2   3p1/2  1/2   1   3      -1.68125353         5205.333    -0.354
   2   3p3/2  3/2  -2   3      -1.63239156         2965.578     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.874
                                      (S)             1.889
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000931

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693804     -2023733.131    -0.991
   3   1s1/2  1/2  -1   2    -392.02692185      2023733.370     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304231      -180153.599    -0.998
   3   2s1/2  1/2  -1   3     -42.98143929       180162.379     0.998
                                                      8.780    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694493       -30275.376    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652258       -10112.675    -0.331
   3   2p1/2 -1/2   1   5     -36.10639924       -52993.631     0.330
   3   2p3/2  1/2  -2   3     -35.58610090        10071.550     0.335
   3   2p1/2  1/2   1   3     -36.10681221        53033.252    -0.334
   3   2p3/2  3/2  -2   3     -35.58567989        30276.861     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93153285       -25386.855    -1.000
   3   3s1/2  1/2  -1   3      -3.92736103        25384.156     1.000
                                                     -2.699     0.000

   3   3p3/2 -3/2  -2  14      -2.01403942        -3598.907    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261604        -1273.423    -0.272
   3   3p1/2 -1/2   1   5      -2.07279162        -6246.839     0.272
   3   3p3/2  1/2  -2   4      -2.01125718         1138.655     0.390
   3   3p1/2  1/2   1   4      -2.07415448         6382.224    -0.390
   3   3p3/2  3/2  -2   3      -2.00995479         3598.274     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.285
                                      (S)             6.320
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001268

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243717     -2312158.749    -0.990
   4   1s1/2  1/2  -1   2    -430.20240701      2312159.283     0.990
                                                      0.534    -0.000

   4   2s1/2 -1/2  -1   7     -48.04954311      -209100.203    -0.998
   4   2s1/2  1/2  -1   3     -48.04645398       209117.328     0.998
                                                     17.124    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381894       -35184.989    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300854       -11766.663    -0.329
   4   2p1/2 -1/2   1   5     -40.73580374       -61846.540     0.328
   4   2p3/2  1/2  -2   3     -40.10220015        11691.384     0.336
   4   2p1/2  1/2   1   3     -40.73659438        61918.885    -0.335
   4   2p3/2  3/2  -2   3     -40.10139377        35187.880     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49135827       -29942.257    -1.000
   4   3s1/2  1/2  -1   3      -4.48409033        29934.930     1.000
                                                     -7.327     0.000

   4   3p3/2 -3/2  -2  14      -2.38433091        -4284.891    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182476        -1554.429    -0.248
   4   3p1/2 -1/2   1   5      -2.45646205        -7434.516     0.247
   4   3p3/2  1/2  -2   4      -2.37947721         1331.448     0.411
   4   3p1/2  1/2   1   4      -2.45882015         7659.142    -0.411
   4   3p3/2  3/2  -2   3      -2.37726153         4283.242     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.285
                                      (S)            10.331
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000872

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520810      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521558       345275.732     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170137       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77170393        23352.240     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266216        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266280        -1182.440    -0.333
   5   2p1/2 -1/2   1   6      -4.01502124        -6011.322     0.333
   5   2p3/2  1/2  -2   3      -3.98266343         1182.558     0.333
   5   2p1/2  1/2   1   3      -4.01502058         6011.197    -0.333
   5   2p3/2  3/2  -2   2      -3.98266407         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995727     -1761353.511    -0.992
   6   1s1/2  1/2  -1   2    -355.64994215      1761353.579     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293268      -154128.512    -0.999
   6   2s1/2  1/2  -1   2     -38.16289104       154128.666     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553395       -25845.808    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552088        -8615.944    -0.333
   6   2p1/2 -1/2   1   5     -31.71849575       -45066.288     0.332
   6   2p3/2  1/2  -2   3     -31.29550780         8614.603     0.333
   6   2p1/2  1/2   1   3     -31.71850871        45067.605    -0.332
   6   2p3/2  3/2  -2   2     -31.29549473        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337816       -21260.908    -1.000
   6   3s1/2  1/2  -1   3      -3.39324258        21260.997     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937397        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932567         -994.355    -0.331
   6   3p1/2 -1/2   1   5      -1.70756033        -5200.259     0.330
   6   3p3/2  1/2  -2   3      -1.65927746          989.357     0.336
   6   3p1/2  1/2   1   3      -1.70760833         5205.216    -0.336
   6   3p3/2  3/2  -2   3      -1.65922934         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.308
                                      (S)             0.310
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000272

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750246     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05749310      2023733.641     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01324597      -180159.571    -0.998
   7   2s1/2  1/2  -1   3     -43.01377250       180156.618     0.998
                                                     -2.953     0.000

   7   2p3/2 -3/2  -2   9     -35.61728496       -30276.212    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742145       -10085.337    -0.333
   7   2p1/2 -1/2   1   5     -36.13784578       -53019.618     0.332
   7   2p3/2  1/2  -2   3     -35.61755800        10098.652     0.332
   7   2p1/2  1/2   1   3     -36.13771219        53006.812    -0.331
   7   2p3/2  3/2  -2   3     -35.61769462        30275.710     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95510367       -25416.872    -1.000
   7   3s1/2  1/2  -1   3      -3.95645350        25417.903     1.000
                                                      1.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03613348        -3606.257    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656464        -1181.198    -0.352
   7   3p1/2 -1/2   1   5      -2.09859120        -6355.350     0.352
   7   3p3/2  1/2  -2   3      -2.03700191         1224.401     0.314
   7   3p1/2  1/2   1   3      -2.09815234         6311.891    -0.314
   7   3p3/2  3/2  -2   3      -2.03744554         3606.516     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.937
                                      (S)            -1.948
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000246

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22092468     -2312163.403    -0.990
   8   1s1/2  1/2  -1   2    -430.22096783      2312161.975     0.990
                                                     -1.427     0.000

   8   2s1/2 -1/2  -1   7     -48.06084924      -209134.766    -0.998
   8   2s1/2  1/2  -1   3     -48.06958764       209086.127     0.998
                                                    -48.639     0.000

   8   2p3/2 -3/2  -2   9     -40.11649872       -35190.984    -0.998
   8   2p3/2 -1/2  -2   4     -40.11876451       -11624.403    -0.342
   8   2p1/2 -1/2   1   5     -40.75465302       -61984.092     0.341
   8   2p3/2  1/2  -2   3     -40.12104618        11836.890     0.323
   8   2p1/2  1/2   1   3     -40.75242184        61779.944    -0.322
   8   2p3/2  3/2  -2   3     -40.12334406        35182.769     0.998
                                                      0.124     0.000

   8   3s1/2 -1/2  -1  11      -4.49304079       -29943.090    -1.000
   8   3s1/2  1/2  -1   3      -4.51352530        29964.259     1.000
                                                     21.169    -0.000

   8   3p3/2 -3/2  -2  14      -2.38558986        -4285.777    -1.000
   8   3p3/2 -1/2  -2   4      -2.39117882        -1223.287    -0.532
   8   3p1/2 -1/2   1   5      -2.47671362        -7777.172     0.532
   8   3p3/2  1/2  -2   4      -2.39762210         1864.282     0.078
   8   3p1/2  1/2   1   4      -2.47023985         7131.390    -0.078
   8   3p3/2  3/2  -2   3      -2.40549631         4290.566     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.771
                                      (S)           -28.897
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001822


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340477218
                  INT       -0.0340477218     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002556231
                  INT       -0.0002556231     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090651
                  INT        0.0000090651     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123253401
                  INT       -0.0123253401     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024193584
                  INT       -0.0024193584     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001142465
                  INT       -0.0001142465     RAT   1.0000000000
 IT   3  charge   DNS        0.0100532126
                  INT        0.0100532126     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057102158
                  INT       -0.0057102158     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000965129
                  INT        0.0000965129     RAT   1.0000000000
 IT   4  charge   DNS        0.0164275072
                  INT        0.0164275072     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049142408
                  INT       -0.0049142408     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000185063
                  INT       -0.0000185063     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338621298
                  INT       -0.0338621298     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004332999
                  INT       -0.0004332999     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021008
                  INT        0.0000021008     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560578578
                  INT       -0.0560578578     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014287776
                  INT       -0.0014287776     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076174
                  INT        0.0000076174     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556359731
                  INT       -0.0556359731     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003873198
                  INT       -0.0003873198     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001398227
                  INT       -0.0001398227     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439441438
                  INT       -0.0439441438     RAT   1.0000000000
 IT   8  spin     DNS        0.0074791825
                  INT        0.0074791825     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007613303
                  INT       -0.0007613303     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995206
 <SCF>:     TOTDOSEF    27.3357125547  TOTDOSEFX   27.3357125547

 <CHRDNS>:  TOTNOS       8.9999995206  DQ          -0.0000004794
 <CHRDNS>:  TOTDOS      27.3357125547  TOTDOSX     27.3357125547


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000048 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70087053


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.11 s      0.00
  p    1.3757   1.5323    0.0400  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0625   0.0012  -0.00139 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0137   0.0009  -0.00024  0.00002   -0.01
 sum   3.1798   2.9604    0.1193   0.0002  -0.00101 -0.00002    -2.14 v+c   -2.13
 E_band         1.28622989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.82 s      1.89
  p    2.3275   0.6544   -0.0074  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5457   2.6100   -1.1301  -0.0200   0.06120 -0.00038    -0.02 cor    1.87
  f    0.3588   0.0666    0.0129   0.0008  -0.00009  0.00002   -0.01
 sum  20.3615   3.8943   -1.1221  -0.0213   0.06100 -0.00041    -3.91 v+c   -2.04
 E_band         2.23374297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.88 s      6.32
  p    2.1437   0.7210    0.0075  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0078   3.5947   -0.3552  -0.0662   0.01670  0.00095     0.49 cor    6.29
  f    0.3473   0.0633    0.0127   0.0007  -0.00010  0.00002   -0.01
 sum  18.6238   4.9860   -0.3322  -0.0688   0.01664  0.00093    -6.43 v+c   -0.14
 E_band         2.88157963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.15 s     10.33
  p    2.0743   0.7643    0.0136  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6356   4.5968    0.3471  -0.1050  -0.01323  0.00090     0.78 cor   10.28
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1698   6.0629    0.3760  -0.1085  -0.01323  0.00088    -8.40 v+c    1.89
 E_band         3.50837645 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0137   0.0004  -0.00000 -0.00000     1.55 s      0.06
  p    1.3080   1.5378    0.0383  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7673   0.3787   -0.0126  -0.0023   0.00144 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6152   3.0176    0.0398  -0.0029   0.00095 -0.00000     1.58 v+c    1.64
 E_band         1.25941592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0105  -0.0002  -0.00000  0.00000    -0.86 s      0.31
  p    1.6893   0.7342    0.0241  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6956   2.5892    0.3933  -0.0030  -0.01892  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9056   3.9425    0.4292  -0.0057  -0.01963  0.00004    -0.80 v+c   -0.50
 E_band         2.15489276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0108   0.0001  -0.00000 -0.00000     0.88 s     -1.95
  p    1.6173   0.7912    0.0269  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9123   3.5850    0.7453   0.0211  -0.02708 -0.00075    -0.29 cor   -1.94
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0414   5.0325    0.7841   0.0193  -0.02779 -0.00075     0.62 v+c   -1.32
 E_band         2.79609284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0111   0.0028  -0.00000 -0.00000    16.29 s    -28.90
  p    1.6097   0.8218    0.0247   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5397   4.6088    1.4360   0.2934   0.08290 -0.00466    -3.04 cor  -28.77
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6554   6.1123    1.4730   0.2984   0.08223 -0.00468    13.19 v+c  -15.58
 E_band         3.44791524 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3357   9.0000             0.0260           -0.00087
 E_band         4.87959952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960422447322612     
 <SCF>:   QEL    21.894268946070358     
 <SCF>:   QEL    22.985991116173391     
 <SCF>:   QEL    24.062928361803966     
 <SCF>:   QEL    13.017581240487711     
 <SCF>:   QEL    21.942472751482637     
 <SCF>:   QEL    23.032512884661411     
 <SCF>:   QEL    24.112315396895216     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  6.7232D-06     B =  2.9029D-05
     rms-error for type  2:  V =  1.8844D-05     B =  8.3865D-05
     rms-error for type  3:  V =  3.5173D-05     B =  2.4167D-04
     rms-error for type  4:  V =  2.1601D-05     B =  2.6151D-04
     rms-error for type  5:  V =  3.7709D-05     B =  5.0106D-05
     rms-error for type  6:  V =  1.8717D-05     B =  6.7552D-05
     rms-error for type  7:  V =  6.7497D-06     B =  1.3064D-04
     rms-error for type  8:  V =  2.8197D-05     B =  6.0695D-04
     iter.  55     average:  V =  3.7709D-05     B =  6.0695D-04

     execution time for last iteration        14.167 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  55 ERR 0.377E-04 0.607E-03 EF  0.70087  0.00000 D  27.336 M   0.0260  -0.0009
     ETOT      -3090.30456382    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386285     2     2    core     -
          Al     1  13   2  s  1/2      -6.750431     2     4    core     -
          Al     1  13   2  p  1/2      -3.993491
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616377     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126751     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682627
          Ti     2  22   2  p  3/2     -31.259625     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364739     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681053
          Ti     2  22   3  p  3/2      -1.632973     6    18    core     -

          V      3  23   1  s  1/2    -392.026930     2     2    core     -
          V      3  23   2  s  1/2     -42.982241     2     4    core     -
          V      3  23   2  p  1/2     -36.106605
          V      3  23   2  p  3/2     -35.586312     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202422     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047998     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736197
          Cr     4  24   2  p  3/2     -40.102606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487724     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380796     6    18    core     -

          Al     5  13   1  s  1/2    -109.415211     2     2    core     -
          Al     5  13   2  s  1/2      -6.771702     2     4    core     -
          Al     5  13   2  p  1/2      -4.015021
          Al     5  13   2  p  3/2      -3.982663     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649949     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718502
          Ti     6  22   2  p  3/2     -31.295514     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057497     2     2    core     -
          V      7  23   2  s  1/2     -43.013509     2     4    core     -
          V      7  23   2  p  1/2     -36.137779
          V      7  23   2  p  3/2     -35.617489     6    10    core     -
          V      7  23   3  s  1/2      -3.955778     2    12    core     -
          V      7  23   3  p  1/2      -2.098365
          V      7  23   3  p  3/2      -2.036789     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220945     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065217     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753520
          Cr     8  24   2  p  3/2     -40.119920     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503282     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472333
          Cr     8  24   3  p  3/2      -2.395542     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629788      -345271.203    -0.997
   1   1s1/2  1/2  -1   2    -109.38627288       345271.222     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044500       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75041788        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118729        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117662        -1182.194    -0.332
   1   2p1/2 -1/2   1   5      -3.99348597        -6003.818     0.332
   1   2p3/2  1/2  -2   3      -3.96116596         1180.238     0.334
   1   2p1/2  1/2   1   3      -3.99349663         6005.773    -0.334
   1   2p3/2  3/2  -2   3      -3.96115531         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638276     -1761355.650    -0.992
   2   1s1/2  1/2  -1   2    -355.61637088      1761355.713     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695212      -154128.976    -0.999
   2   2s1/2  1/2  -1   3     -38.12654982       154131.119     0.999
                                                      2.143    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978654       -25846.338    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967905        -8621.012    -0.332
   2   2p1/2 -1/2   1   5     -31.68257452       -45062.872     0.331
   2   2p3/2  1/2  -2   3     -31.25957161         8610.013     0.333
   2   2p1/2  1/2   1   3     -31.68267994        45073.503    -0.333
   2   2p3/2  3/2  -2   3     -31.25946423        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532767       -21218.376    -1.000
   2   3s1/2  1/2  -1   3      -3.36414993        21218.060     1.000
                                                     -0.316     0.000

   2   3p3/2 -3/2  -2  14      -1.63355552        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316110        -1009.417    -0.311
   2   3p1/2 -1/2   1   5      -1.68086526        -5164.941     0.311
   2   3p3/2  1/2  -2   3      -1.63277310          969.083     0.355
   2   3p1/2  1/2   1   3      -1.68125383         5205.348    -0.354
   2   3p3/2  3/2  -2   3      -1.63239122         2965.578     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.876
                                      (S)             1.890
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000932

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693806     -2023733.131    -0.991
   3   1s1/2  1/2  -1   2    -392.02692186      2023733.371     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304294      -180153.595    -0.998
   3   2s1/2  1/2  -1   3     -42.98143836       180162.383     0.998
                                                      8.788    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694541       -30275.375    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652266       -10112.695    -0.331
   3   2p1/2 -1/2   1   5     -36.10639891       -52993.612     0.330
   3   2p3/2  1/2  -2   3     -35.58610057        10071.530     0.335
   3   2p1/2  1/2   1   3     -36.10681229        53033.271    -0.334
   3   2p3/2  3/2  -2   3     -35.58567915        30276.862     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93153475       -25386.856    -1.000
   3   3s1/2  1/2  -1   3      -3.92735889        25384.154     1.000
                                                     -2.702     0.000

   3   3p3/2 -3/2  -2  14      -2.01404128        -3598.907    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261647        -1273.501    -0.272
   3   3p1/2 -1/2   1   5      -2.07279096        -6246.761     0.272
   3   3p3/2  1/2  -2   4      -2.01125630         1138.602     0.390
   3   3p1/2  1/2   1   4      -2.07415514         6382.278    -0.390
   3   3p3/2  3/2  -2   3      -2.00995270         3598.274     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.291
                                      (S)             6.326
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001270

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243690     -2312158.749    -0.990
   4   1s1/2  1/2  -1   2    -430.20240671      2312159.284     0.990
                                                      0.534    -0.000

   4   2s1/2 -1/2  -1   7     -48.04954413      -209100.196    -0.998
   4   2s1/2  1/2  -1   3     -48.04645223       209117.335     0.998
                                                     17.140    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381967       -35184.988    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300853       -11766.697    -0.329
   4   2p1/2 -1/2   1   5     -40.73580303       -61846.507     0.328
   4   2p3/2  1/2  -2   3     -40.10219942        11691.350     0.336
   4   2p1/2  1/2   1   3     -40.73659438        61918.917    -0.335
   4   2p3/2  3/2  -2   3     -40.10139232        35187.881     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49136137       -29942.260    -1.000
   4   3s1/2  1/2  -1   3      -4.48408691        29934.926     1.000
                                                     -7.334     0.000

   4   3p3/2 -3/2  -2  14      -2.38433393        -4284.892    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182540        -1554.556    -0.247
   4   3p1/2 -1/2   1   5      -2.45646112        -7434.388     0.247
   4   3p3/2  1/2  -2   4      -2.37947577         1331.375     0.411
   4   3p1/2  1/2   1   4      -2.45882131         7659.216    -0.411
   4   3p3/2  3/2  -2   3      -2.37725823         4283.241     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.294
                                      (S)            10.340
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000873

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520752      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521501       345275.732     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170095       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77170352        23352.240     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266175        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98266239        -1182.440    -0.333
   5   2p1/2 -1/2   1   6      -4.01502083        -6011.322     0.333
   5   2p3/2  1/2  -2   3      -3.98266303         1182.558     0.333
   5   2p1/2  1/2   1   3      -4.01502017         6011.197    -0.333
   5   2p3/2  3/2  -2   2      -3.98266366         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995694     -1761353.511    -0.992
   6   1s1/2  1/2  -1   2    -355.64994181      1761353.578     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293246      -154128.512    -0.999
   6   2s1/2  1/2  -1   2     -38.16289075       154128.666     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553372       -25845.808    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552062        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71849547       -45066.287     0.332
   6   2p3/2  1/2  -2   3     -31.29550752         8614.602     0.333
   6   2p1/2  1/2   1   3     -31.71850845        45067.606    -0.332
   6   2p3/2  3/2  -2   2     -31.29549443        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337812       -21260.908    -1.000
   6   3s1/2  1/2  -1   3      -3.39324231        21260.997     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937394        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932556         -994.359    -0.331
   6   3p1/2 -1/2   1   5      -1.70756015        -5200.255     0.330
   6   3p3/2  1/2  -2   3      -1.65927727          989.353     0.336
   6   3p1/2  1/2   1   3      -1.70760822         5205.219    -0.336
   6   3p3/2  3/2  -2   3      -1.65922908         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.308
                                      (S)             0.311
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000273

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750200     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05749263      2023733.641     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01324495      -180159.574    -0.998
   7   2s1/2  1/2  -1   3     -43.01377273       180156.614     0.998
                                                     -2.960     0.000

   7   2p3/2 -3/2  -2   9     -35.61728407       -30276.213    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742088       -10085.321    -0.333
   7   2p1/2 -1/2   1   5     -36.13784554       -53019.634     0.332
   7   2p3/2  1/2  -2   3     -35.61755776        10098.668     0.332
   7   2p1/2  1/2   1   3     -36.13771163        53006.797    -0.331
   7   2p3/2  3/2  -2   3     -35.61769471        30275.710     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95510186       -25416.871    -1.000
   7   3s1/2  1/2  -1   3      -3.95645491        25417.903     1.000
                                                      1.033    -0.000

   7   3p3/2 -3/2  -2  14      -2.03613172        -3606.257    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656390        -1181.149    -0.352
   7   3p1/2 -1/2   1   5      -2.09859156        -6355.398     0.352
   7   3p3/2  1/2  -2   3      -2.03700221         1224.456     0.314
   7   3p1/2  1/2   1   3      -2.09815165         6311.836    -0.314
   7   3p3/2  3/2  -2   3      -2.03744692         3606.516     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.942
                                      (S)            -1.952
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000246

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22092359     -2312163.403    -0.990
   8   1s1/2  1/2  -1   2    -430.22096677      2312161.975     0.990
                                                     -1.429     0.000

   8   2s1/2 -1/2  -1   7     -48.06084479      -209134.784    -0.998
   8   2s1/2  1/2  -1   3     -48.06958983       209086.108     0.998
                                                    -48.676     0.000

   8   2p3/2 -3/2  -2   9     -40.11649499       -35190.987    -0.998
   8   2p3/2 -1/2  -2   4     -40.11876249       -11624.325    -0.342
   8   2p1/2 -1/2   1   5     -40.75465276       -61984.166     0.341
   8   2p3/2  1/2  -2   3     -40.12104589        11836.973     0.323
   8   2p1/2  1/2   1   3     -40.75241988        61779.864    -0.322
   8   2p3/2  3/2  -2   3     -40.12334553        35182.766     0.998
                                                      0.124     0.000

   8   3s1/2 -1/2  -1  11      -4.49303237       -29943.081    -1.000
   8   3s1/2  1/2  -1   3      -4.51353243        29964.266     1.000
                                                     21.185    -0.000

   8   3p3/2 -3/2  -2  14      -2.38558170        -4285.775    -1.000
   8   3p3/2 -1/2  -2   4      -2.39117418        -1223.201    -0.532
   8   3p1/2 -1/2   1   5      -2.47671706        -7777.260     0.532
   8   3p3/2  1/2  -2   4      -2.39762208         1864.704     0.078
   8   3p1/2  1/2   1   4      -2.47023865         7130.966    -0.077
   8   3p3/2  3/2  -2   3      -2.40550327         4290.567     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.793
                                      (S)           -28.919
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001823


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340475860
                  INT       -0.0340475860     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002558408
                  INT       -0.0002558408     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090720
                  INT        0.0000090720     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123260063
                  INT       -0.0123260063     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024211283
                  INT       -0.0024211283     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001143393
                  INT       -0.0001143393     RAT   1.0000000000
 IT   3  charge   DNS        0.0100532138
                  INT        0.0100532138     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057149616
                  INT       -0.0057149616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000965994
                  INT        0.0000965994     RAT   1.0000000000
 IT   4  charge   DNS        0.0164275243
                  INT        0.0164275243     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049183378
                  INT       -0.0049183378     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000185216
                  INT       -0.0000185216     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338620824
                  INT       -0.0338620824     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004336531
                  INT       -0.0004336531     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021026
                  INT        0.0000021026     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560576247
                  INT       -0.0560576247     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014299651
                  INT       -0.0014299651     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076319
                  INT        0.0000076319     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556354006
                  INT       -0.0556354006     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003873415
                  INT       -0.0003873415     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001399583
                  INT       -0.0001399583     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439420908
                  INT       -0.0439420908     RAT   1.0000000000
 IT   8  spin     DNS        0.0074850126
                  INT        0.0074850126     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007618814
                  INT       -0.0007618814     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988812
 <SCF>:     TOTDOSEF    27.3357887022  TOTDOSEFX   27.3357887022

 <CHRDNS>:  TOTNOS       8.9999988812  DQ          -0.0000011188
 <CHRDNS>:  TOTDOS      27.3357887022  TOTDOSX     27.3357887022


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000112 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.70087057


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.11 s      0.00
  p    1.3757   1.5323    0.0401  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0626   0.0012  -0.00139 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0137   0.0009  -0.00024  0.00002   -0.01
 sum   3.1798   2.9604    0.1194   0.0002  -0.00101 -0.00002    -2.14 v+c   -2.13
 E_band         1.28623026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.82 s      1.89
  p    2.3276   0.6544   -0.0074  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5459   2.6100   -1.1311  -0.0201   0.06125 -0.00038    -0.02 cor    1.88
  f    0.3588   0.0666    0.0129   0.0008  -0.00009  0.00002   -0.01
 sum  20.3617   3.8943   -1.1230  -0.0213   0.06105 -0.00041    -3.92 v+c   -2.04
 E_band         2.23374311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.88 s      6.33
  p    2.1437   0.7210    0.0075  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0079   3.5947   -0.3555  -0.0662   0.01671  0.00095     0.49 cor    6.29
  f    0.3473   0.0633    0.0127   0.0007  -0.00010  0.00002   -0.01
 sum  18.6239   4.9860   -0.3325  -0.0689   0.01665  0.00093    -6.44 v+c   -0.14
 E_band         2.88157993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.16 s     10.34
  p    2.0743   0.7643    0.0136  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6357   4.5968    0.3474  -0.1051  -0.01324  0.00090     0.78 cor   10.29
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1699   6.0629    0.3763  -0.1086  -0.01324  0.00088    -8.40 v+c    1.89
 E_band         3.50837666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0137   0.0004  -0.00000 -0.00000     1.55 s      0.06
  p    1.3080   1.5378    0.0383  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7673   0.3787   -0.0126  -0.0023   0.00144 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6152   3.0176    0.0398  -0.0029   0.00095 -0.00000     1.58 v+c    1.64
 E_band         1.25941605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0105  -0.0002  -0.00000  0.00000    -0.86 s      0.31
  p    1.6894   0.7342    0.0241  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6957   2.5892    0.3937  -0.0030  -0.01893  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9057   3.9425    0.4296  -0.0057  -0.01965  0.00004    -0.81 v+c   -0.50
 E_band         2.15489295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0108   0.0001  -0.00000 -0.00000     0.88 s     -1.95
  p    1.6173   0.7912    0.0269  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9123   3.5850    0.7460   0.0211  -0.02710 -0.00076    -0.29 cor   -1.94
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0414   5.0325    0.7848   0.0193  -0.02782 -0.00075     0.62 v+c   -1.32
 E_band         2.79609330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0111   0.0028  -0.00000 -0.00000    16.30 s    -28.92
  p    1.6097   0.8218    0.0247   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5395   4.6088    1.4371   0.2936   0.08296 -0.00466    -3.04 cor  -28.79
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6552   6.1123    1.4741   0.2986   0.08229 -0.00469    13.20 v+c  -15.59
 E_band         3.44791432 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3358   9.0000             0.0260           -0.00087
 E_band         4.87959984 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960422687476491     
 <SCF>:   QEL    21.894269160816581     
 <SCF>:   QEL    22.985991079074999     
 <SCF>:   QEL    24.062928548709923     
 <SCF>:   QEL    13.017580845283774     
 <SCF>:   QEL    21.942472578226337     
 <SCF>:   QEL    23.032512870818756     
 <SCF>:   QEL    24.112315060475694     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456383

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  6.2356D-06     B =  2.8927D-05
     rms-error for type  2:  V =  2.0522D-05     B =  8.3644D-05
     rms-error for type  3:  V =  3.2989D-05     B =  2.4109D-04
     rms-error for type  4:  V =  2.0191D-05     B =  2.6192D-04
     rms-error for type  5:  V =  3.2762D-05     B =  5.0104D-05
     rms-error for type  6:  V =  1.7022D-05     B =  6.7152D-05
     rms-error for type  7:  V =  6.1222D-06     B =  1.2880D-04
     rms-error for type  8:  V =  2.6933D-05     B =  6.0717D-04
     iter.  56     average:  V =  3.2989D-05     B =  6.0717D-04

     execution time for last iteration        14.179 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  56 ERR 0.330E-04 0.607E-03 EF  0.70087  0.00000 D  27.336 M   0.0260  -0.0009
     ETOT      -3090.30456383    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386284     2     2    core     -
          Al     1  13   2  s  1/2      -6.750431     2     4    core     -
          Al     1  13   2  p  1/2      -3.993490
          Al     1  13   2  p  3/2      -3.961170     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616380     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126753     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682629
          Ti     2  22   2  p  3/2     -31.259627     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681054
          Ti     2  22   3  p  3/2      -1.632974     6    18    core     -

          V      3  23   1  s  1/2    -392.026930     2     2    core     -
          V      3  23   2  s  1/2     -42.982240     2     4    core     -
          V      3  23   2  p  1/2     -36.106604
          V      3  23   2  p  3/2     -35.586311     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202418     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047995     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736194
          Cr     4  24   2  p  3/2     -40.102603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415207     2     2    core     -
          Al     5  13   2  s  1/2      -6.771699     2     4    core     -
          Al     5  13   2  p  1/2      -4.015018
          Al     5  13   2  p  3/2      -3.982660     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649946     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162910     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718500
          Ti     6  22   2  p  3/2     -31.295512     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659301     6    18    core     -

          V      7  23   1  s  1/2    -392.057493     2     2    core     -
          V      7  23   2  s  1/2     -43.013506     2     4    core     -
          V      7  23   2  p  1/2     -36.137775
          V      7  23   2  p  3/2     -35.617486     6    10    core     -
          V      7  23   3  s  1/2      -3.955777     2    12    core     -
          V      7  23   3  p  1/2      -2.098364
          V      7  23   3  p  3/2      -2.036788     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220936     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065208     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753511
          Cr     8  24   2  p  3/2     -40.119911     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503278     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472329
          Cr     8  24   3  p  3/2      -2.395538     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629642      -345271.201    -0.997
   1   1s1/2  1/2  -1   2    -109.38627130       345271.220     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044414       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75041690        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118652        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117581        -1182.198    -0.332
   1   2p1/2 -1/2   1   5      -3.99348511        -6003.814     0.332
   1   2p3/2  1/2  -2   3      -3.96116510         1180.234     0.334
   1   2p1/2  1/2   1   3      -3.99349582         6005.777    -0.334
   1   2p3/2  3/2  -2   3      -3.96115440         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638569     -1761355.651    -0.992
   2   1s1/2  1/2  -1   2    -355.61637375      1761355.714     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695522      -154128.971    -0.999
   2   2s1/2  1/2  -1   3     -38.12655031       154131.128     0.999
                                                      2.157    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978951       -25846.337    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968132        -8621.047    -0.332
   2   2p1/2 -1/2   1   5     -31.68257612       -45062.838     0.331
   2   2p3/2  1/2  -2   3     -31.25957319         8609.978     0.333
   2   2p1/2  1/2   1   3     -31.68268222        45073.538    -0.333
   2   2p3/2  3/2  -2   3     -31.25946511        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533255       -21218.379    -1.000
   2   3s1/2  1/2  -1   3      -3.36414717        21218.061     1.000
                                                     -0.318     0.000

   2   3p3/2 -3/2  -2  14      -1.63356030        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316328        -1009.557    -0.311
   2   3p1/2 -1/2   1   5      -1.68086510        -5164.801     0.311
   2   3p3/2  1/2  -2   3      -1.63277277          968.961     0.355
   2   3p1/2  1/2   1   3      -1.68125619         5205.471    -0.354
   2   3p3/2  3/2  -2   3      -1.63238846         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.888
                                      (S)             1.902
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000938

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693790     -2023733.131    -0.991
   3   1s1/2  1/2  -1   2    -392.02692161      2023733.372     0.991
                                                      0.241    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304786      -180153.563    -0.998
   3   2s1/2  1/2  -1   3     -42.98143148       180162.416     0.998
                                                      8.853    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694917       -30275.370    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652330       -10112.848    -0.331
   3   2p1/2 -1/2   1   5     -36.10639651       -52993.466     0.330
   3   2p3/2  1/2  -2   3     -35.58609811        10071.380     0.335
   3   2p1/2  1/2   1   3     -36.10681293        53033.416    -0.334
   3   2p3/2  3/2  -2   3     -35.58567360        30276.868     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93154946       -25386.865    -1.000
   3   3s1/2  1/2  -1   3      -3.92734289        25384.143     1.000
                                                     -2.722     0.000

   3   3p3/2 -3/2  -2  14      -2.01405571        -3598.910    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261995        -1274.094    -0.272
   3   3p1/2 -1/2   1   5      -2.07278626        -6246.164     0.271
   3   3p3/2  1/2  -2   4      -2.01124982         1138.200     0.391
   3   3p1/2  1/2   1   4      -2.07416042         6382.681    -0.391
   3   3p3/2  3/2  -2   3      -2.00993707         3598.271     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.337
                                      (S)             6.372
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001279

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243363     -2312158.748    -0.990
   4   1s1/2  1/2  -1   2    -430.20240325      2312159.286     0.990
                                                      0.538    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955188      -209100.132    -0.998
   4   2s1/2  1/2  -1   3     -48.04643850       209117.392     0.998
                                                     17.259    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382500       -35184.978    -0.998
   4   2p3/2 -1/2  -2   4     -40.10300822       -11766.961    -0.329
   4   2p1/2 -1/2   1   5     -40.73579720       -61846.252     0.328
   4   2p3/2  1/2  -2   3     -40.10219349        11691.092     0.336
   4   2p1/2  1/2   1   3     -40.73659405        61919.165    -0.335
   4   2p3/2  3/2  -2   3     -40.10138080        35187.891     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49138554       -29942.283    -1.000
   4   3s1/2  1/2  -1   3      -4.48406073        29934.897     1.000
                                                     -7.387     0.000

   4   3p3/2 -3/2  -2  14      -2.38435747        -4284.897    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183054        -1555.538    -0.247
   4   3p1/2 -1/2   1   5      -2.45645411        -7433.398     0.247
   4   3p3/2  1/2  -2   4      -2.37946479         1330.804     0.412
   4   3p1/2  1/2   1   4      -2.45883050         7659.791    -0.412
   4   3p3/2  3/2  -2   3      -2.37723287         4283.234     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.363
                                      (S)            10.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000879

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520345      -345275.705    -0.997
   5   1s1/2  1/2  -1   2    -109.41521103       345275.729     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169810       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77170075        23352.240     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265895        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265962        -1182.438    -0.333
   5   2p1/2 -1/2   1   6      -4.01501809        -6011.324     0.333
   5   2p3/2  1/2  -2   3      -3.98266028         1182.560     0.333
   5   2p1/2  1/2   1   3      -4.01501740         6011.194    -0.333
   5   2p3/2  3/2  -2   2      -3.98266094         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995408     -1761353.509    -0.992
   6   1s1/2  1/2  -1   2    -355.64993885      1761353.577     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293087      -154128.508    -0.999
   6   2s1/2  1/2  -1   2     -38.16288880       154128.664     0.999
                                                      0.156    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553199       -25845.808    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551879        -8615.950    -0.333
   6   2p1/2 -1/2   1   5     -31.71849352       -45066.280     0.332
   6   2p3/2  1/2  -2   3     -31.29550559         8614.596     0.333
   6   2p1/2  1/2   1   3     -31.71850661        45067.610    -0.332
   6   2p3/2  3/2  -2   2     -31.29549238        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337782       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324085        21260.997     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937369        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932490         -994.380    -0.331
   6   3p1/2 -1/2   1   5      -1.70755909        -5200.234     0.330
   6   3p3/2  1/2  -2   3      -1.65927621          989.332     0.336
   6   3p1/2  1/2   1   3      -1.70760757         5205.240    -0.336
   6   3p3/2  3/2  -2   3      -1.65922761         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749794     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05748849      2023733.639     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323777      -180159.594    -0.998
   7   2s1/2  1/2  -1   3     -43.01377408       180156.587     0.998
                                                     -3.008     0.000

   7   2p3/2 -3/2  -2   9     -35.61727768       -30276.216    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741671       -10085.213    -0.333
   7   2p1/2 -1/2   1   5     -36.13784356       -53019.737     0.332
   7   2p3/2  1/2  -2   3     -35.61755581        10098.777     0.332
   7   2p1/2  1/2   1   3     -36.13770748        53006.691    -0.331
   7   2p3/2  3/2  -2   3     -35.61769499        30275.705     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95508962       -25416.861    -1.000
   7   3s1/2  1/2  -1   3      -3.95646468        25417.910     1.000
                                                      1.049    -0.000

   7   3p3/2 -3/2  -2  14      -2.03611981        -3606.255    -1.000
   7   3p3/2 -1/2  -2   4      -2.03655894        -1180.818    -0.352
   7   3p1/2 -1/2   1   5      -2.09859417        -6355.731     0.352
   7   3p3/2  1/2  -2   3      -2.03700440         1224.832     0.314
   7   3p1/2  1/2   1   3      -2.09814708         6311.457    -0.314
   7   3p3/2  3/2  -2   3      -2.03745647         3606.517     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.974
                                      (S)            -1.984
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000251

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22091413     -2312163.407    -0.990
   8   1s1/2  1/2  -1   2    -430.22095757      2312161.971     0.990
                                                     -1.437     0.000

   8   2s1/2 -1/2  -1   7     -48.06081095      -209134.919    -0.998
   8   2s1/2  1/2  -1   3     -48.06960643       209085.963     0.998
                                                    -48.956     0.000

   8   2p3/2 -3/2  -2   9     -40.11646645       -35191.010    -0.998
   8   2p3/2 -1/2  -2   4     -40.11874694       -11623.730    -0.342
   8   2p1/2 -1/2   1   5     -40.75465060       -61984.735     0.341
   8   2p3/2  1/2  -2   3     -40.12104351        11837.606     0.323
   8   2p1/2  1/2   1   3     -40.75240484        61779.253    -0.322
   8   2p3/2  3/2  -2   3     -40.12335652        35182.741     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49296850       -29943.009    -1.000
   8   3s1/2  1/2  -1   3      -4.51358698        29964.315     1.000
                                                     21.305    -0.000

   8   3p3/2 -3/2  -2  14      -2.38551978        -4285.759    -1.000
   8   3p3/2 -1/2  -2   4      -2.39113912        -1222.547    -0.533
   8   3p1/2 -1/2   1   5      -2.47674345        -7777.922     0.533
   8   3p3/2  1/2  -2   4      -2.39762211         1867.913     0.076
   8   3p1/2  1/2   1   4      -2.47022977         7127.738    -0.076
   8   3p3/2  3/2  -2   3      -2.40555647         4290.578     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.961
                                      (S)           -29.088
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001833


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340465707
                  INT       -0.0340465707     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002574395
                  INT       -0.0002574395     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091237
                  INT        0.0000091237     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123310873
                  INT       -0.0123310873     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024347987
                  INT       -0.0024347987     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001150138
                  INT       -0.0001150138     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531718
                  INT        0.0100531718     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057508725
                  INT       -0.0057508725     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000972637
                  INT        0.0000972637     RAT   1.0000000000
 IT   4  charge   DNS        0.0164275414
                  INT        0.0164275414     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049491500
                  INT       -0.0049491500     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000186404
                  INT       -0.0000186404     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338617322
                  INT       -0.0338617322     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004363019
                  INT       -0.0004363019     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021168
                  INT        0.0000021168     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560559138
                  INT       -0.0560559138     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014387575
                  INT       -0.0014387575     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077376
                  INT        0.0000077376     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556311368
                  INT       -0.0556311368     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003874843
                  INT       -0.0003874843     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001409534
                  INT       -0.0001409534     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439265074
                  INT       -0.0439265074     RAT   1.0000000000
 IT   8  spin     DNS        0.0075298044
                  INT        0.0075298044     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007660585
                  INT       -0.0007660585     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999951296
 <SCF>:     TOTDOSEF    27.3363731317  TOTDOSEFX   27.3363731317

 <CHRDNS>:  TOTNOS       8.9999951296  DQ          -0.0000048704
 <CHRDNS>:  TOTDOS      27.3363731317  TOTDOSX     27.3363731317


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000487 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.70087075


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.13 s      0.00
  p    1.3758   1.5323    0.0403  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0630   0.0012  -0.00140 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0138   0.0009  -0.00024  0.00002   -0.01
 sum   3.1799   2.9604    0.1201   0.0002  -0.00102 -0.00002    -2.15 v+c   -2.15
 E_band         1.28623280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.85 s      1.90
  p    2.3277   0.6544   -0.0075  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5471   2.6100   -1.1383  -0.0202   0.06162 -0.00038    -0.02 cor    1.89
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3630   3.8943   -1.1302  -0.0215   0.06142 -0.00042    -3.94 v+c   -2.05
 E_band         2.23374183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.93 s      6.37
  p    2.1438   0.7210    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.04
  d   16.0088   3.5947   -0.3577  -0.0667   0.01678  0.00096     0.49 cor    6.34
  f    0.3473   0.0633    0.0128   0.0008  -0.00010  0.00002   -0.01
 sum  18.6250   4.9860   -0.3346  -0.0694   0.01672  0.00093    -6.48 v+c   -0.14
 E_band         2.88158139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.22 s     10.41
  p    2.0744   0.7643    0.0137  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6363   4.5968    0.3496  -0.1058  -0.01336  0.00091     0.78 cor   10.36
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1706   6.0629    0.3787  -0.1094  -0.01336  0.00089    -8.46 v+c    1.90
 E_band         3.50837671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0138   0.0004  -0.00000 -0.00000     1.56 s      0.06
  p    1.3081   1.5378    0.0386  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0127  -0.0023   0.00145 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6153   3.0176    0.0401  -0.0029   0.00096 -0.00000     1.60 v+c    1.65
 E_band         1.25941679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.87 s      0.31
  p    1.6895   0.7342    0.0243  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6960   2.5892    0.3962  -0.0030  -0.01905  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9061   3.9425    0.4323  -0.0057  -0.01977  0.00004    -0.81 v+c   -0.50
 E_band         2.15489430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.90 s     -1.98
  p    1.6174   0.7912    0.0271  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9127   3.5850    0.7511   0.0214  -0.02726 -0.00076    -0.29 cor   -1.97
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0419   5.0325    0.7901   0.0196  -0.02798 -0.00076     0.63 v+c   -1.34
 E_band         2.79609699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.40 s    -29.09
  p    1.6098   0.8218    0.0248   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5382   4.6088    1.4455   0.2953   0.08345 -0.00469    -3.06 cor  -28.96
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6540   6.1123    1.4828   0.3004   0.08278 -0.00471    13.28 v+c  -15.68
 E_band         3.44790673 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3364   9.0000             0.0262           -0.00087
 E_band         4.87960130 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960424857394129     
 <SCF>:   QEL    21.894267444508699     
 <SCF>:   QEL    22.985990229831430     
 <SCF>:   QEL    24.062928165852441     
 <SCF>:   QEL    13.017578681367995     
 <SCF>:   QEL    21.942471813240449     
 <SCF>:   QEL    23.032514029732177     
 <SCF>:   QEL    24.112312337702964     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456393

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.3072D-05     B =  2.7900D-05
     rms-error for type  2:  V =  2.5217D-06     B =  8.0743D-05
     rms-error for type  3:  V =  1.5609D-05     B =  2.3638D-04
     rms-error for type  4:  V =  2.4873D-05     B =  2.6513D-04
     rms-error for type  5:  V =  7.7273D-06     B =  5.0409D-05
     rms-error for type  6:  V =  5.5935D-06     B =  6.5176D-05
     rms-error for type  7:  V =  8.6076D-06     B =  1.1736D-04
     rms-error for type  8:  V =  2.5003D-05     B =  6.0815D-04
     iter.  57     average:  V =  2.5003D-05     B =  6.0815D-04

     execution time for last iteration        14.169 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  57 ERR 0.250E-04 0.608E-03 EF  0.70087  0.00000 D  27.336 M   0.0262  -0.0009
     ETOT      -3090.30456393    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386282     2     2    core     -
          Al     1  13   2  s  1/2      -6.750430     2     4    core     -
          Al     1  13   2  p  1/2      -3.993490
          Al     1  13   2  p  3/2      -3.961170     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616378     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126752     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682628
          Ti     2  22   2  p  3/2     -31.259627     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681055
          Ti     2  22   3  p  3/2      -1.632975     6    18    core     -

          V      3  23   1  s  1/2    -392.026927     2     2    core     -
          V      3  23   2  s  1/2     -42.982238     2     4    core     -
          V      3  23   2  p  1/2     -36.106602
          V      3  23   2  p  3/2     -35.586309     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202412     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047992     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736190
          Cr     4  24   2  p  3/2     -40.102599     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457494
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415205     2     2    core     -
          Al     5  13   2  s  1/2      -6.771698     2     4    core     -
          Al     5  13   2  p  1/2      -4.015016
          Al     5  13   2  p  3/2      -3.982658     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649943     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718499
          Ti     6  22   2  p  3/2     -31.295511     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659300     6    18    core     -

          V      7  23   1  s  1/2    -392.057489     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617484     6    10    core     -
          V      7  23   3  s  1/2      -3.955777     2    12    core     -
          V      7  23   3  p  1/2      -2.098364
          V      7  23   3  p  3/2      -2.036788     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220926     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065202     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753505
          Cr     8  24   2  p  3/2     -40.119905     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503275     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472327
          Cr     8  24   3  p  3/2      -2.395536     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629487      -345271.198    -0.997
   1   1s1/2  1/2  -1   2    -109.38626972       345271.217     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044350       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75041624        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118593        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117521        -1182.199    -0.332
   1   2p1/2 -1/2   1   5      -3.99348450        -6003.813     0.332
   1   2p3/2  1/2  -2   3      -3.96116449         1180.233     0.334
   1   2p1/2  1/2   1   3      -3.99349522         6005.778    -0.334
   1   2p3/2  3/2  -2   3      -3.96115379         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638374     -1761355.648    -0.992
   2   1s1/2  1/2  -1   2    -355.61637177      1761355.712     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695533      -154128.964    -0.999
   2   2s1/2  1/2  -1   3     -38.12654902       154131.129     0.999
                                                      2.164    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978933       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968077        -8621.066    -0.332
   2   2p1/2 -1/2   1   5     -31.68257518       -45062.819     0.331
   2   2p3/2  1/2  -2   3     -31.25957226         8609.959     0.333
   2   2p1/2  1/2   1   3     -31.68268165        45073.556    -0.333
   2   2p3/2  3/2  -2   3     -31.25946381        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533507       -21218.379    -1.000
   2   3s1/2  1/2  -1   3      -3.36414555        21218.060     1.000
                                                     -0.319     0.000

   2   3p3/2 -3/2  -2  14      -1.63356281        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316438        -1009.633    -0.311
   2   3p1/2 -1/2   1   5      -1.68086491        -5164.725     0.311
   2   3p3/2  1/2  -2   3      -1.63277250          968.895     0.355
   2   3p1/2  1/2   1   3      -1.68125737         5205.537    -0.355
   2   3p3/2  3/2  -2   3      -1.63238686         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.895
                                      (S)             1.909
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000941

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693471     -2023733.128    -0.991
   3   1s1/2  1/2  -1   2    -392.02691838      2023733.370     0.991
                                                      0.242    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304886      -180153.544    -0.998
   3   2s1/2  1/2  -1   3     -42.98142686       180162.428     0.998
                                                      8.884    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694941       -30275.367    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652206       -10112.920    -0.331
   3   2p1/2 -1/2   1   5     -36.10639380       -52993.395     0.330
   3   2p3/2  1/2  -2   3     -35.58609539        10071.308     0.335
   3   2p1/2  1/2   1   3     -36.10681166        53033.484    -0.334
   3   2p3/2  3/2  -2   3     -35.58566941        30276.869     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93155649       -25386.869    -1.000
   3   3s1/2  1/2  -1   3      -3.92733530        25384.137     1.000
                                                     -2.732     0.000

   3   3p3/2 -3/2  -2  14      -2.01406261        -3598.910    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262164        -1274.377    -0.271
   3   3p1/2 -1/2   1   5      -2.07278405        -6245.880     0.271
   3   3p3/2  1/2  -2   4      -2.01124677         1138.009     0.391
   3   3p1/2  1/2   1   4      -2.07416297         6382.873    -0.391
   3   3p3/2  3/2  -2   3      -2.00992966         3598.270     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.359
                                      (S)             6.394
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001283

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20242696     -2312158.743    -0.990
   4   1s1/2  1/2  -1   2    -430.20239651      2312159.283     0.990
                                                      0.540    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955381      -209100.094    -0.998
   4   2s1/2  1/2  -1   3     -48.04642959       209117.413     0.998
                                                     17.320    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382534       -35184.971    -0.998
   4   2p3/2 -1/2  -2   4     -40.10300571       -11767.094    -0.329
   4   2p1/2 -1/2   1   5     -40.73579189       -61846.121     0.328
   4   2p3/2  1/2  -2   3     -40.10218815        11690.961     0.336
   4   2p1/2  1/2   1   3     -40.73659151        61919.287    -0.335
   4   2p3/2  3/2  -2   3     -40.10137264        35187.894     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49139776       -29942.294    -1.000
   4   3s1/2  1/2  -1   3      -4.48404763        29934.880     1.000
                                                     -7.414     0.000

   4   3p3/2 -3/2  -2  14      -2.38436936        -4284.899    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183316        -1556.033    -0.247
   4   3p1/2 -1/2   1   5      -2.45645065        -7432.899     0.246
   4   3p3/2  1/2  -2   4      -2.37945932         1330.518     0.412
   4   3p1/2  1/2   1   4      -2.45883517         7660.080    -0.412
   4   3p3/2  3/2  -2   3      -2.37722018         4283.231     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.398
                                      (S)            10.445
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000882

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520098      -345275.703    -0.997
   5   1s1/2  1/2  -1   2    -109.41520864       345275.726     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169640       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77169911        23352.240     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265731        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265800        -1182.435    -0.333
   5   2p1/2 -1/2   1   6      -4.01501650        -6011.327     0.333
   5   2p3/2  1/2  -2   3      -3.98265870         1182.563     0.333
   5   2p1/2  1/2   1   3      -4.01501579         6011.192    -0.333
   5   2p3/2  3/2  -2   2      -3.98265939         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995091     -1761353.506    -0.992
   6   1s1/2  1/2  -1   2    -355.64993564      1761353.574     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292954      -154128.505    -0.999
   6   2s1/2  1/2  -1   2     -38.16288760       154128.659     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553048       -25845.807    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551731        -8615.949    -0.333
   6   2p1/2 -1/2   1   5     -31.71849206       -45066.280     0.332
   6   2p3/2  1/2  -2   3     -31.29550413         8614.597     0.333
   6   2p1/2  1/2   1   3     -31.71850512        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29549096        25845.831     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337734       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324071        21260.998     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937323        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932454         -994.375    -0.331
   6   3p1/2 -1/2   1   5      -1.70755882        -5200.239     0.330
   6   3p3/2  1/2  -2   3      -1.65927594          989.337     0.336
   6   3p1/2  1/2   1   3      -1.70760720         5205.235    -0.336
   6   3p3/2  3/2  -2   3      -1.65922744         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749396     -2023733.661    -0.991
   7   1s1/2  1/2  -1   2    -392.05748449      2023733.635     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323454      -180159.597    -0.998
   7   2s1/2  1/2  -1   3     -43.01377337       180156.575     0.998
                                                     -3.022     0.000

   7   2p3/2 -3/2  -2   9     -35.61727450       -30276.216    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741418       -10085.181    -0.333
   7   2p1/2 -1/2   1   5     -36.13784167       -53019.766     0.332
   7   2p3/2  1/2  -2   3     -35.61755394        10098.809     0.332
   7   2p1/2  1/2   1   3     -36.13770494        53006.658    -0.331
   7   2p3/2  3/2  -2   3     -35.61769378        30275.703     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95508589       -25416.858    -1.000
   7   3s1/2  1/2  -1   3      -3.95646746        25417.911     1.000
                                                      1.053    -0.000

   7   3p3/2 -3/2  -2  14      -2.03611617        -3606.254    -1.000
   7   3p3/2 -1/2  -2   4      -2.03655735        -1180.720    -0.352
   7   3p1/2 -1/2   1   5      -2.09859482        -6355.829     0.352
   7   3p3/2  1/2  -2   3      -2.03700493         1224.943     0.314
   7   3p1/2  1/2   1   3      -2.09814561         6311.346    -0.313
   7   3p3/2  3/2  -2   3      -2.03745918         3606.518     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.984
                                      (S)            -1.994
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000252

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090469     -2312163.405    -0.990
   8   1s1/2  1/2  -1   2    -430.22094827      2312161.964     0.990
                                                     -1.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06079299      -209134.977    -0.998
   8   2s1/2  1/2  -1   3     -48.06961245       209085.887     0.998
                                                    -49.090     0.000

   8   2p3/2 -3/2  -2   9     -40.11645064       -35191.019    -0.998
   8   2p3/2 -1/2  -2   4     -40.11873731       -11623.447    -0.342
   8   2p1/2 -1/2   1   5     -40.75464730       -61985.003     0.341
   8   2p3/2  1/2  -2   3     -40.12104014        11837.906     0.323
   8   2p1/2  1/2   1   3     -40.75239542        61778.960    -0.322
   8   2p3/2  3/2  -2   3     -40.12335950        35182.728     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49293814       -29942.975    -1.000
   8   3s1/2  1/2  -1   3      -4.51361294        29964.337     1.000
                                                     21.362    -0.000

   8   3p3/2 -3/2  -2  14      -2.38549031        -4285.751    -1.000
   8   3p3/2 -1/2  -2   4      -2.39112241        -1222.238    -0.534
   8   3p1/2 -1/2   1   5      -2.47675602        -7778.235     0.534
   8   3p3/2  1/2  -2   4      -2.39762210         1869.443     0.075
   8   3p1/2  1/2   1   4      -2.47022557         7126.199    -0.075
   8   3p3/2  3/2  -2   3      -2.40558179         4290.583     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.041
                                      (S)           -29.168
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001838


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340461709
                  INT       -0.0340461709     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002581062
                  INT       -0.0002581062     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091469
                  INT        0.0000091469     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123330893
                  INT       -0.0123330893     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024417267
                  INT       -0.0024417267     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001152786
                  INT       -0.0001152786     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531125
                  INT        0.0100531125     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057676602
                  INT       -0.0057676602     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000975903
                  INT        0.0000975903     RAT   1.0000000000
 IT   4  charge   DNS        0.0164272326
                  INT        0.0164272326     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049632210
                  INT       -0.0049632210     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000187001
                  INT       -0.0000187001     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338616089
                  INT       -0.0338616089     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004375033
                  INT       -0.0004375033     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021243
                  INT        0.0000021243     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560552939
                  INT       -0.0560552939     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014425459
                  INT       -0.0014425459     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077792
                  INT        0.0000077792     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556294832
                  INT       -0.0556294832     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003875088
                  INT       -0.0003875088     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001413710
                  INT       -0.0001413710     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439194796
                  INT       -0.0439194796     RAT   1.0000000000
 IT   8  spin     DNS        0.0075518169
                  INT        0.0075518169     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007680280
                  INT       -0.0007680280     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990701
 <SCF>:     TOTDOSEF    27.3365692076  TOTDOSEFX   27.3365692076

 <CHRDNS>:  TOTNOS       8.9999990701  DQ          -0.0000009299
 <CHRDNS>:  TOTDOS      27.3365692076  TOTDOSX     27.3365692076


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000093 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.70087078


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.13 s      0.00
  p    1.3758   1.5323    0.0404  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0632   0.0012  -0.00140 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0138   0.0009  -0.00024  0.00002   -0.01
 sum   3.1800   2.9604    0.1204   0.0002  -0.00102 -0.00002    -2.16 v+c   -2.15
 E_band         1.28623380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.86 s      1.91
  p    2.3278   0.6544   -0.0075  -0.0014  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5476   2.6100   -1.1416  -0.0202   0.06179 -0.00038    -0.02 cor    1.89
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3635   3.8943   -1.1334  -0.0215   0.06159 -0.00042    -3.95 v+c   -2.06
 E_band         2.23374132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0013  -0.00000  0.00000    -6.95 s      6.39
  p    2.1439   0.7210    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.04
  d   16.0091   3.5947   -0.3586  -0.0669   0.01681  0.00096     0.50 cor    6.36
  f    0.3473   0.0633    0.0128   0.0008  -0.00010  0.00002   -0.01
 sum  18.6254   4.9860   -0.3354  -0.0696   0.01675  0.00094    -6.50 v+c   -0.14
 E_band         2.88158218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.25 s     10.45
  p    2.0745   0.7643    0.0138  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6365   4.5968    0.3508  -0.1062  -0.01341  0.00091     0.79 cor   10.40
  f    0.3356   0.0605    0.0125   0.0007  -0.00010  0.00002   -0.01
 sum  16.1708   6.0629    0.3800  -0.1097  -0.01342  0.00089    -8.48 v+c    1.91
 E_band         3.50837655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0139   0.0004  -0.00000 -0.00000     1.57 s      0.06
  p    1.3081   1.5378    0.0387  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0127  -0.0023   0.00146 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6154   3.0176    0.0402  -0.0029   0.00096 -0.00000     1.60 v+c    1.66
 E_band         1.25941703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.87 s      0.31
  p    1.6895   0.7342    0.0244  -0.0019  -0.00080  0.00001     0.03 ns    -0.00
  d   10.6961   2.5892    0.3974  -0.0030  -0.01910  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9063   3.9425    0.4337  -0.0057  -0.01982  0.00004    -0.81 v+c   -0.50
 E_band         2.15489496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.90 s     -1.99
  p    1.6174   0.7912    0.0272  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9129   3.5850    0.7534   0.0215  -0.02734 -0.00077    -0.29 cor   -1.98
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0421   5.0325    0.7926   0.0197  -0.02806 -0.00076     0.64 v+c   -1.35
 E_band         2.79609824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.44 s    -29.17
  p    1.6099   0.8218    0.0249   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5376   4.6088    1.4494   0.2962   0.08369 -0.00470    -3.07 cor  -29.04
  f    0.2988   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6534   6.1123    1.4868   0.3012   0.08302 -0.00473    13.32 v+c  -15.73
 E_band         3.44790228 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3366   9.0000             0.0262           -0.00087
 E_band         4.87960153 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960425785111562     
 <SCF>:   QEL    21.894267029158559     
 <SCF>:   QEL    22.985990372842227     
 <SCF>:   QEL    24.062928230681827     
 <SCF>:   QEL    13.017577932853952     
 <SCF>:   QEL    21.942471814151748     
 <SCF>:   QEL    23.032514157103016     
 <SCF>:   QEL    24.112310186816536     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957   0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456398

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  1.8718D-05     B =  2.7038D-05
     rms-error for type  2:  V =  8.3505D-06     B =  7.7353D-05
     rms-error for type  3:  V =  1.4121D-05     B =  2.3353D-04
     rms-error for type  4:  V =  2.8170D-05     B =  2.6696D-04
     rms-error for type  5:  V =  1.3500D-05     B =  5.1096D-05
     rms-error for type  6:  V =  6.6073D-06     B =  6.5946D-05
     rms-error for type  7:  V =  1.0652D-05     B =  1.1602D-04
     rms-error for type  8:  V =  2.8020D-05     B =  6.0742D-04
     iter.  58     average:  V =  2.8170D-05     B =  6.0742D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  58 ERR 0.282E-04 0.607E-03 EF  0.70087  0.00000 D  27.337 M   0.0262  -0.0009
     ETOT      -3090.30456398    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386282     2     2    core     -
          Al     1  13   2  s  1/2      -6.750430     2     4    core     -
          Al     1  13   2  p  1/2      -3.993490
          Al     1  13   2  p  3/2      -3.961170     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616377     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126752     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682628
          Ti     2  22   2  p  3/2     -31.259626     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681055
          Ti     2  22   3  p  3/2      -1.632975     6    18    core     -

          V      3  23   1  s  1/2    -392.026925     2     2    core     -
          V      3  23   2  s  1/2     -42.982237     2     4    core     -
          V      3  23   2  p  1/2     -36.106601
          V      3  23   2  p  3/2     -35.586309     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073411
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202409     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047990     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736188
          Cr     4  24   2  p  3/2     -40.102598     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457494
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415204     2     2    core     -
          Al     5  13   2  s  1/2      -6.771697     2     4    core     -
          Al     5  13   2  p  1/2      -4.015016
          Al     5  13   2  p  3/2      -3.982658     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649942     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659300     6    18    core     -

          V      7  23   1  s  1/2    -392.057488     2     2    core     -
          V      7  23   2  s  1/2     -43.013503     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617483     6    10    core     -
          V      7  23   3  s  1/2      -3.955777     2    12    core     -
          V      7  23   3  p  1/2      -2.098364
          V      7  23   3  p  3/2      -2.036788     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220923     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065200     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753502
          Cr     8  24   2  p  3/2     -40.119902     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503275     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472326
          Cr     8  24   3  p  3/2      -2.395535     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629429      -345271.198    -0.997
   1   1s1/2  1/2  -1   2    -109.38626913       345271.217     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044323       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75041595        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118568        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117495        -1182.199    -0.332
   1   2p1/2 -1/2   1   5      -3.99348423        -6003.813     0.332
   1   2p3/2  1/2  -2   3      -3.96116423         1180.232     0.334
   1   2p1/2  1/2   1   3      -3.99349496         6005.778    -0.334
   1   2p3/2  3/2  -2   3      -3.96115352         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638292     -1761355.648    -0.992
   2   1s1/2  1/2  -1   2    -355.61637093      1761355.711     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695531      -154128.962    -0.999
   2   2s1/2  1/2  -1   3     -38.12654846       154131.129     0.999
                                                      2.167    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978919       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968049        -8621.074    -0.332
   2   2p1/2 -1/2   1   5     -31.68257476       -45062.811     0.331
   2   2p3/2  1/2  -2   3     -31.25957184         8609.951     0.333
   2   2p1/2  1/2   1   3     -31.68268137        45073.562    -0.333
   2   2p3/2  3/2  -2   3     -31.25946325        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533601       -21218.379    -1.000
   2   3s1/2  1/2  -1   3      -3.36414492        21218.060     1.000
                                                     -0.319     0.000

   2   3p3/2 -3/2  -2  14      -1.63356375        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316478        -1009.662    -0.311
   2   3p1/2 -1/2   1   5      -1.68086483        -5164.696     0.311
   2   3p3/2  1/2  -2   3      -1.63277238          968.870     0.355
   2   3p1/2  1/2   1   3      -1.68125780         5205.562    -0.355
   2   3p3/2  3/2  -2   3      -1.63238624         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.897
                                      (S)             1.912
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000942

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693350     -2023733.127    -0.991
   3   1s1/2  1/2  -1   2    -392.02691716      2023733.370     0.991
                                                      0.243    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304929      -180153.536    -0.998
   3   2s1/2  1/2  -1   3     -42.98142503       180162.433     0.998
                                                      8.896    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694954       -30275.365    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652160       -10112.949    -0.331
   3   2p1/2 -1/2   1   5     -36.10639275       -52993.366     0.330
   3   2p3/2  1/2  -2   3     -35.58609434        10071.280     0.335
   3   2p1/2  1/2   1   3     -36.10681119        53033.511    -0.334
   3   2p3/2  3/2  -2   3     -35.58566776        30276.870     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93155931       -25386.870    -1.000
   3   3s1/2  1/2  -1   3      -3.92733224        25384.134     1.000
                                                     -2.736     0.000

   3   3p3/2 -3/2  -2  14      -2.01406538        -3598.911    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262232        -1274.491    -0.271
   3   3p1/2 -1/2   1   5      -2.07278316        -6245.765     0.271
   3   3p3/2  1/2  -2   4      -2.01124554         1137.932     0.391
   3   3p1/2  1/2   1   4      -2.07416399         6382.950    -0.391
   3   3p3/2  3/2  -2   3      -2.00992669         3598.269     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.368
                                      (S)             6.403
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001285

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20242468     -2312158.741    -0.990
   4   1s1/2  1/2  -1   2    -430.20239420      2312159.282     0.990
                                                      0.540    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955475      -209100.079    -0.998
   4   2s1/2  1/2  -1   3     -48.04642627       209117.422     0.998
                                                     17.343    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382568       -35184.968    -0.998
   4   2p3/2 -1/2  -2   4     -40.10300493       -11767.147    -0.329
   4   2p1/2 -1/2   1   5     -40.73579000       -61846.069     0.328
   4   2p3/2  1/2  -2   3     -40.10218625        11690.909     0.336
   4   2p1/2  1/2   1   3     -40.73659071        61919.335    -0.335
   4   2p3/2  3/2  -2   3     -40.10136964        35187.896     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49140259       -29942.299    -1.000
   4   3s1/2  1/2  -1   3      -4.48404248        29934.874     1.000
                                                     -7.425     0.000

   4   3p3/2 -3/2  -2  14      -2.38437405        -4284.900    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183421        -1556.228    -0.246
   4   3p1/2 -1/2   1   5      -2.45644930        -7432.703     0.246
   4   3p3/2  1/2  -2   4      -2.37945717         1330.405     0.412
   4   3p1/2  1/2   1   4      -2.45883702         7660.193    -0.412
   4   3p3/2  3/2  -2   3      -2.37721519         4283.229     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.412
                                      (S)            10.459
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000883

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520027      -345275.702    -0.997
   5   1s1/2  1/2  -1   2    -109.41520795       345275.726     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169591       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77169864        23352.241     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265684        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265754        -1182.434    -0.333
   5   2p1/2 -1/2   1   6      -4.01501605        -6011.327     0.333
   5   2p3/2  1/2  -2   3      -3.98265824         1182.564     0.333
   5   2p1/2  1/2   1   3      -4.01501532         6011.191    -0.333
   5   2p3/2  3/2  -2   2      -3.98265894         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994991     -1761353.505    -0.992
   6   1s1/2  1/2  -1   2    -355.64993462      1761353.573     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292915      -154128.503    -0.999
   6   2s1/2  1/2  -1   2     -38.16288721       154128.658     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553003       -25845.807    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551685        -8615.949    -0.333
   6   2p1/2 -1/2   1   5     -31.71849159       -45066.280     0.332
   6   2p3/2  1/2  -2   3     -31.29550367         8614.597     0.333
   6   2p1/2  1/2   1   3     -31.71850466        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29549050        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337726       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324059        21260.998     1.000
                                                      0.091    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937315        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932444         -994.376    -0.331
   6   3p1/2 -1/2   1   5      -1.70755871        -5200.238     0.330
   6   3p3/2  1/2  -2   3      -1.65927583          989.336     0.336
   6   3p1/2  1/2   1   3      -1.70760711         5205.236    -0.336
   6   3p3/2  3/2  -2   3      -1.65922732         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749272     -2023733.660    -0.991
   7   1s1/2  1/2  -1   2    -392.05748325      2023733.634     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323330      -180159.599    -0.998
   7   2s1/2  1/2  -1   3     -43.01377341       180156.570     0.998
                                                     -3.029     0.000

   7   2p3/2 -3/2  -2   9     -35.61727333       -30276.216    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741335       -10085.164    -0.333
   7   2p1/2 -1/2   1   5     -36.13784115       -53019.781     0.332
   7   2p3/2  1/2  -2   3     -35.61755344        10098.825     0.332
   7   2p1/2  1/2   1   3     -36.13770410        53006.642    -0.331
   7   2p3/2  3/2  -2   3     -35.61769361        30275.702     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95508409       -25416.857    -1.000
   7   3s1/2  1/2  -1   3      -3.95646895        25417.912     1.000
                                                      1.056    -0.000

   7   3p3/2 -3/2  -2  14      -2.03611440        -3606.254    -1.000
   7   3p3/2 -1/2  -2   4      -2.03655663        -1180.671    -0.352
   7   3p1/2 -1/2   1   5      -2.09859523        -6355.879     0.352
   7   3p3/2  1/2  -2   3      -2.03700527         1224.999     0.314
   7   3p1/2  1/2   1   3      -2.09814495         6311.289    -0.313
   7   3p3/2  3/2  -2   3      -2.03746062         3606.518     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.989
                                      (S)            -1.999
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000253

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090134     -2312163.404    -0.990
   8   1s1/2  1/2  -1   2    -430.22094497      2312161.962     0.990
                                                     -1.442     0.000

   8   2s1/2 -1/2  -1   7     -48.06078590      -209135.001    -0.998
   8   2s1/2  1/2  -1   3     -48.06961511       209085.857     0.998
                                                    -49.144     0.000

   8   2p3/2 -3/2  -2   9     -40.11644446       -35191.023    -0.998
   8   2p3/2 -1/2  -2   4     -40.11873364       -11623.332    -0.342
   8   2p1/2 -1/2   1   5     -40.75464621       -61985.112     0.341
   8   2p3/2  1/2  -2   3     -40.12103902        11838.028     0.323
   8   2p1/2  1/2   1   3     -40.75239183        61778.842    -0.322
   8   2p3/2  3/2  -2   3     -40.12336096        35182.723     0.998
                                                      0.126     0.000

   8   3s1/2 -1/2  -1  11      -4.49292581       -29942.961    -1.000
   8   3s1/2  1/2  -1   3      -4.51362350        29964.346     1.000
                                                     21.385    -0.000

   8   3p3/2 -3/2  -2  14      -2.38547836        -4285.748    -1.000
   8   3p3/2 -1/2  -2   4      -2.39111564        -1222.112    -0.534
   8   3p1/2 -1/2   1   5      -2.47676115        -7778.362     0.534
   8   3p3/2  1/2  -2   4      -2.39762210         1870.065     0.075
   8   3p1/2  1/2   1   4      -2.47022389         7125.573    -0.075
   8   3p3/2  3/2  -2   3      -2.40559209         4290.585     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.074
                                      (S)           -29.201
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001840


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340459946
                  INT       -0.0340459946     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002583927
                  INT       -0.0002583927     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091565
                  INT        0.0000091565     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123339671
                  INT       -0.0123339671     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024444580
                  INT       -0.0024444580     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001153963
                  INT       -0.0001153963     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530887
                  INT        0.0100530887     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057745085
                  INT       -0.0057745085     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000977203
                  INT        0.0000977203     RAT   1.0000000000
 IT   4  charge   DNS        0.0164271475
                  INT        0.0164271475     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049690239
                  INT       -0.0049690239     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000187236
                  INT       -0.0000187236     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338615526
                  INT       -0.0338615526     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004380004
                  INT       -0.0004380004     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021272
                  INT        0.0000021272     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560550151
                  INT       -0.0560550151     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014441511
                  INT       -0.0014441511     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077972
                  INT        0.0000077972     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556287571
                  INT       -0.0556287571     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003875363
                  INT       -0.0003875363     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001415498
                  INT       -0.0001415498     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439165598
                  INT       -0.0439165598     RAT   1.0000000000
 IT   8  spin     DNS        0.0075606195
                  INT        0.0075606195     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007688301
                  INT       -0.0007688301     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999607
 <SCF>:     TOTDOSEF    27.3366616559  TOTDOSEFX   27.3366616559

 <CHRDNS>:  TOTNOS       8.9999999607  DQ          -0.0000000393
 <CHRDNS>:  TOTDOS      27.3366616559  TOTDOSX     27.3366616559


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70087078


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.13 s      0.00
  p    1.3758   1.5323    0.0405  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0632   0.0013  -0.00141 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0139   0.0009  -0.00024  0.00002   -0.01
 sum   3.1800   2.9604    0.1206   0.0002  -0.00102 -0.00002    -2.16 v+c   -2.16
 E_band         1.28623414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.86 s      1.91
  p    2.3278   0.6544   -0.0075  -0.0014  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5478   2.6100   -1.1429  -0.0203   0.06186 -0.00038    -0.02 cor    1.90
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3638   3.8943   -1.1347  -0.0215   0.06166 -0.00042    -3.96 v+c   -2.06
 E_band         2.23374091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0013  -0.00000  0.00000    -6.96 s      6.40
  p    2.1439   0.7210    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.04
  d   16.0093   3.5947   -0.3590  -0.0670   0.01682  0.00096     0.50 cor    6.37
  f    0.3473   0.0633    0.0128   0.0008  -0.00010  0.00002   -0.01
 sum  18.6255   4.9860   -0.3358  -0.0697   0.01676  0.00094    -6.51 v+c   -0.14
 E_band         2.88158237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.26 s     10.46
  p    2.0745   0.7643    0.0138  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6366   4.5968    0.3513  -0.1063  -0.01344  0.00091     0.79 cor   10.41
  f    0.3356   0.0605    0.0125   0.0007  -0.00010  0.00002   -0.01
 sum  16.1709   6.0629    0.3805  -0.1099  -0.01344  0.00089    -8.50 v+c    1.92
 E_band         3.50837638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0139   0.0004  -0.00000 -0.00000     1.57 s      0.06
  p    1.3081   1.5378    0.0387  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0128  -0.0023   0.00146 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6154   3.0176    0.0403  -0.0029   0.00097 -0.00000     1.60 v+c    1.66
 E_band         1.25941716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.87 s      0.31
  p    1.6895   0.7342    0.0244  -0.0019  -0.00080  0.00001     0.03 ns    -0.00
  d   10.6962   2.5892    0.3979  -0.0030  -0.01912  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9064   3.9425    0.4342  -0.0057  -0.01985  0.00004    -0.81 v+c   -0.50
 E_band         2.15489524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0110   0.0001  -0.00000 -0.00000     0.91 s     -2.00
  p    1.6174   0.7912    0.0272  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9130   3.5850    0.7544   0.0215  -0.02737 -0.00077    -0.29 cor   -1.99
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0422   5.0325    0.7936   0.0197  -0.02809 -0.00077     0.64 v+c   -1.35
 E_band         2.79609882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.46 s    -29.20
  p    1.6099   0.8218    0.0250   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5373   4.6088    1.4510   0.2965   0.08379 -0.00471    -3.07 cor  -29.07
  f    0.2988   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6532   6.1123    1.4885   0.3015   0.08311 -0.00473    13.33 v+c  -15.74
 E_band         3.44790061 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3367   9.0000             0.0263           -0.00088
 E_band         4.87960159 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960425996748633     
 <SCF>:   QEL    21.894266627469378     
 <SCF>:   QEL    22.985990328734868     
 <SCF>:   QEL    24.062928144735928     
 <SCF>:   QEL    13.017577792370970     
 <SCF>:   QEL    21.942471867950086     
 <SCF>:   QEL    23.032514344290046     
 <SCF>:   QEL    24.112309634799701     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456401

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  2.0128D-05     B =  2.6804D-05
     rms-error for type  2:  V =  1.1343D-05     B =  7.6432D-05
     rms-error for type  3:  V =  1.4201D-05     B =  2.3255D-04
     rms-error for type  4:  V =  2.8973D-05     B =  2.6759D-04
     rms-error for type  5:  V =  1.5658D-05     B =  5.1263D-05
     rms-error for type  6:  V =  6.3049D-06     B =  6.5948D-05
     rms-error for type  7:  V =  1.1546D-05     B =  1.1480D-04
     rms-error for type  8:  V =  2.8267D-05     B =  6.0740D-04
     iter.  59     average:  V =  2.8973D-05     B =  6.0740D-04

     execution time for last iteration        14.181 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  59 ERR 0.290E-04 0.607E-03 EF  0.70087  0.00000 D  27.337 M   0.0263  -0.0009
     ETOT      -3090.30456401    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386282     2     2    core     -
          Al     1  13   2  s  1/2      -6.750430     2     4    core     -
          Al     1  13   2  p  1/2      -3.993490
          Al     1  13   2  p  3/2      -3.961170     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616376     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126752     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682628
          Ti     2  22   2  p  3/2     -31.259626     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681055
          Ti     2  22   3  p  3/2      -1.632975     6    18    core     -

          V      3  23   1  s  1/2    -392.026925     2     2    core     -
          V      3  23   2  s  1/2     -42.982237     2     4    core     -
          V      3  23   2  p  1/2     -36.106601
          V      3  23   2  p  3/2     -35.586309     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202409     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047990     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736188
          Cr     4  24   2  p  3/2     -40.102598     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457494
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415204     2     2    core     -
          Al     5  13   2  s  1/2      -6.771697     2     4    core     -
          Al     5  13   2  p  1/2      -4.015016
          Al     5  13   2  p  3/2      -3.982658     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649942     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659300     6    18    core     -

          V      7  23   1  s  1/2    -392.057488     2     2    core     -
          V      7  23   2  s  1/2     -43.013503     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617483     6    10    core     -
          V      7  23   3  s  1/2      -3.955777     2    12    core     -
          V      7  23   3  p  1/2      -2.098364
          V      7  23   3  p  3/2      -2.036788     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220923     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065201     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753503
          Cr     8  24   2  p  3/2     -40.119903     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503275     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472326
          Cr     8  24   3  p  3/2      -2.395535     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629450      -345271.198    -0.997
   1   1s1/2  1/2  -1   2    -109.38626935       345271.217     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044342       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75041615        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118587        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117514        -1182.199    -0.332
   1   2p1/2 -1/2   1   5      -3.99348443        -6003.813     0.332
   1   2p3/2  1/2  -2   3      -3.96116443         1180.233     0.334
   1   2p1/2  1/2   1   3      -3.99349515         6005.778    -0.334
   1   2p3/2  3/2  -2   3      -3.96115372         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638245     -1761355.647    -0.992
   2   1s1/2  1/2  -1   2    -355.61637047      1761355.711     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695494      -154128.962    -0.999
   2   2s1/2  1/2  -1   3     -38.12654842       154131.127     0.999
                                                      2.165    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978882       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968021        -8621.069    -0.332
   2   2p1/2 -1/2   1   5     -31.68257457       -45062.815     0.331
   2   2p3/2  1/2  -2   3     -31.25957165         8609.956     0.333
   2   2p1/2  1/2   1   3     -31.68268109        45073.558    -0.333
   2   2p3/2  3/2  -2   3     -31.25946315        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533543       -21218.379    -1.000
   2   3s1/2  1/2  -1   3      -3.36414530        21218.060     1.000
                                                     -0.319     0.000

   2   3p3/2 -3/2  -2  14      -1.63356316        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316452        -1009.644    -0.311
   2   3p1/2 -1/2   1   5      -1.68086487        -5164.714     0.311
   2   3p3/2  1/2  -2   3      -1.63277245          968.886     0.355
   2   3p1/2  1/2   1   3      -1.68125753         5205.546    -0.355
   2   3p3/2  3/2  -2   3      -1.63238662         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.896
                                      (S)             1.910
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000941

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693321     -2023733.127    -0.991
   3   1s1/2  1/2  -1   2    -392.02691687      2023733.369     0.991
                                                      0.242    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304863      -180153.539    -0.998
   3   2s1/2  1/2  -1   3     -42.98142568       180162.429     0.998
                                                      8.889    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694898       -30275.366    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652138       -10112.932    -0.331
   3   2p1/2 -1/2   1   5     -36.10639288       -52993.382     0.330
   3   2p3/2  1/2  -2   3     -35.58609447        10071.296     0.335
   3   2p1/2  1/2   1   3     -36.10681098        53033.495    -0.334
   3   2p3/2  3/2  -2   3     -35.58566824        30276.870     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93155768       -25386.869    -1.000
   3   3s1/2  1/2  -1   3      -3.92733401        25384.135     1.000
                                                     -2.734     0.000

   3   3p3/2 -3/2  -2  14      -2.01406377        -3598.911    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262193        -1274.425    -0.271
   3   3p1/2 -1/2   1   5      -2.07278368        -6245.832     0.271
   3   3p3/2  1/2  -2   4      -2.01124625         1137.977     0.391
   3   3p1/2  1/2   1   4      -2.07416340         6382.905    -0.391
   3   3p3/2  3/2  -2   3      -2.00992841         3598.270     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.363
                                      (S)             6.398
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001284

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20242416     -2312158.741    -0.990
   4   1s1/2  1/2  -1   2    -430.20239369      2312159.281     0.990
                                                      0.540    -0.000

   4   2s1/2 -1/2  -1   7     -48.04955336      -209100.085    -0.998
   4   2s1/2  1/2  -1   3     -48.04642752       209117.414     0.998
                                                     17.329    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382452       -35184.969    -0.998
   4   2p3/2 -1/2  -2   4     -40.10300447       -11767.114    -0.329
   4   2p1/2 -1/2   1   5     -40.73579022       -61846.100     0.328
   4   2p3/2  1/2  -2   3     -40.10218648        11690.941     0.336
   4   2p1/2  1/2   1   3     -40.73659024        61919.304    -0.335
   4   2p3/2  3/2  -2   3     -40.10137055        35187.894     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49139956       -29942.295    -1.000
   4   3s1/2  1/2  -1   3      -4.48404565        29934.877     1.000
                                                     -7.418     0.000

   4   3p3/2 -3/2  -2  14      -2.38437111        -4284.900    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183353        -1556.106    -0.246
   4   3p1/2 -1/2   1   5      -2.45645011        -7432.824     0.246
   4   3p3/2  1/2  -2   4      -2.37945848         1330.475     0.412
   4   3p1/2  1/2   1   4      -2.45883584         7660.122    -0.412
   4   3p3/2  3/2  -2   3      -2.37721826         4283.230     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.403
                                      (S)            10.450
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000882

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520029      -345275.702    -0.997
   5   1s1/2  1/2  -1   2    -109.41520797       345275.726     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169590       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77169862        23352.241     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265683        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265752        -1182.435    -0.333
   5   2p1/2 -1/2   1   6      -4.01501603        -6011.327     0.333
   5   2p3/2  1/2  -2   3      -3.98265822         1182.563     0.333
   5   2p1/2  1/2   1   3      -4.01501531         6011.192    -0.333
   5   2p3/2  3/2  -2   2      -3.98265891         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994974     -1761353.505    -0.992
   6   1s1/2  1/2  -1   2    -355.64993446      1761353.572     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292916      -154128.503    -0.999
   6   2s1/2  1/2  -1   2     -38.16288717       154128.658     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553002       -25845.806    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551683        -8615.949    -0.333
   6   2p1/2 -1/2   1   5     -31.71849155       -45066.279     0.332
   6   2p3/2  1/2  -2   3     -31.29550364         8614.597     0.333
   6   2p1/2  1/2   1   3     -31.71850463        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29549045        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337736       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324057        21260.998     1.000
                                                      0.091    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937324        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932450         -994.378    -0.331
   6   3p1/2 -1/2   1   5      -1.70755873        -5200.236     0.330
   6   3p3/2  1/2  -2   3      -1.65927585          989.334     0.336
   6   3p1/2  1/2   1   3      -1.70760716         5205.238    -0.336
   6   3p3/2  3/2  -2   3      -1.65922730         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749252     -2023733.660    -0.991
   7   1s1/2  1/2  -1   2    -392.05748305      2023733.634     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323349      -180159.597    -0.998
   7   2s1/2  1/2  -1   3     -43.01377320       180156.571     0.998
                                                     -3.026     0.000

   7   2p3/2 -3/2  -2   9     -35.61727345       -30276.216    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741336       -10085.169    -0.333
   7   2p1/2 -1/2   1   5     -36.13784107       -53019.776     0.332
   7   2p3/2  1/2  -2   3     -35.61755335        10098.820     0.332
   7   2p1/2  1/2   1   3     -36.13770411        53006.647    -0.331
   7   2p3/2  3/2  -2   3     -35.61769341        30275.702     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95508467       -25416.857    -1.000
   7   3s1/2  1/2  -1   3      -3.95646850        25417.912     1.000
                                                      1.055    -0.000

   7   3p3/2 -3/2  -2  14      -2.03611498        -3606.254    -1.000
   7   3p3/2 -1/2  -2   4      -2.03655688        -1180.686    -0.352
   7   3p1/2 -1/2   1   5      -2.09859512        -6355.863     0.352
   7   3p3/2  1/2  -2   3      -2.03700519         1224.981     0.314
   7   3p1/2  1/2   1   3      -2.09814518         6311.307    -0.313
   7   3p3/2  3/2  -2   3      -2.03746019         3606.518     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.987
                                      (S)            -1.997
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000253

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090163     -2312163.403    -0.990
   8   1s1/2  1/2  -1   2    -430.22094522      2312161.962     0.990
                                                     -1.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06078963      -209134.983    -0.998
   8   2s1/2  1/2  -1   3     -48.06961280       209085.873     0.998
                                                    -49.110     0.000

   8   2p3/2 -3/2  -2   9     -40.11644750       -35191.020    -0.998
   8   2p3/2 -1/2  -2   4     -40.11873512       -11623.404    -0.342
   8   2p1/2 -1/2   1   5     -40.75464608       -61985.043     0.341
   8   2p3/2  1/2  -2   3     -40.12103892        11837.952     0.323
   8   2p1/2  1/2   1   3     -40.75239325        61778.914    -0.322
   8   2p3/2  3/2  -2   3     -40.12335926        35182.726     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49293345       -29942.970    -1.000
   8   3s1/2  1/2  -1   3      -4.51361695        29964.340     1.000
                                                     21.371    -0.000

   8   3p3/2 -3/2  -2  14      -2.38548576        -4285.750    -1.000
   8   3p3/2 -1/2  -2   4      -2.39111983        -1222.190    -0.534
   8   3p1/2 -1/2   1   5      -2.47675796        -7778.283     0.534
   8   3p3/2  1/2  -2   4      -2.39762209         1869.679     0.075
   8   3p1/2  1/2   1   4      -2.47022492         7125.961    -0.075
   8   3p3/2  3/2  -2   3      -2.40558569         4290.584     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.054
                                      (S)           -29.181
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001839


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340461115
                  INT       -0.0340461115     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002582358
                  INT       -0.0002582358     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091510
                  INT        0.0000091510     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123334207
                  INT       -0.0123334207     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024427513
                  INT       -0.0024427513     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001153314
                  INT       -0.0001153314     RAT   1.0000000000
 IT   3  charge   DNS        0.0100530985
                  INT        0.0100530985     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057704232
                  INT       -0.0057704232     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000976410
                  INT        0.0000976410     RAT   1.0000000000
 IT   4  charge   DNS        0.0164271755
                  INT        0.0164271755     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049656133
                  INT       -0.0049656133     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000187082
                  INT       -0.0000187082     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338615918
                  INT       -0.0338615918     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004377105
                  INT       -0.0004377105     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021254
                  INT        0.0000021254     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560552095
                  INT       -0.0560552095     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014432469
                  INT       -0.0014432469     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077885
                  INT        0.0000077885     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556292140
                  INT       -0.0556292140     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003874820
                  INT       -0.0003874820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001414550
                  INT       -0.0001414550     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439183631
                  INT       -0.0439183631     RAT   1.0000000000
 IT   8  spin     DNS        0.0075551184
                  INT        0.0075551184     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007683428
                  INT       -0.0007683428     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000737
 <SCF>:     TOTDOSEF    27.3366030479  TOTDOSEFX   27.3366030479

 <CHRDNS>:  TOTNOS       9.0000000737  DQ           0.0000000737
 <CHRDNS>:  TOTDOS      27.3366030479  TOTDOSX     27.3366030479


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000007 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70087078


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.13 s      0.00
  p    1.3758   1.5323    0.0404  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0632   0.0013  -0.00140 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0138   0.0009  -0.00024  0.00002   -0.01
 sum   3.1800   2.9604    0.1205   0.0002  -0.00102 -0.00002    -2.16 v+c   -2.16
 E_band         1.28623399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.86 s      1.91
  p    2.3278   0.6544   -0.0075  -0.0014  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5477   2.6100   -1.1421  -0.0202   0.06182 -0.00038    -0.02 cor    1.90
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3636   3.8943   -1.1340  -0.0215   0.06162 -0.00042    -3.95 v+c   -2.06
 E_band         2.23374105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0013  -0.00000  0.00000    -6.96 s      6.40
  p    2.1439   0.7210    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.04
  d   16.0092   3.5947   -0.3588  -0.0669   0.01682  0.00096     0.50 cor    6.36
  f    0.3473   0.0633    0.0128   0.0008  -0.00010  0.00002   -0.01
 sum  18.6254   4.9860   -0.3356  -0.0696   0.01675  0.00094    -6.50 v+c   -0.14
 E_band         2.88158224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.25 s     10.45
  p    2.0745   0.7643    0.0138  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6365   4.5968    0.3510  -0.1062  -0.01342  0.00091     0.79 cor   10.40
  f    0.3356   0.0605    0.0125   0.0007  -0.00010  0.00002   -0.01
 sum  16.1709   6.0629    0.3801  -0.1098  -0.01343  0.00089    -8.49 v+c    1.91
 E_band         3.50837644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0139   0.0004  -0.00000 -0.00000     1.57 s      0.06
  p    1.3081   1.5378    0.0387  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0128  -0.0023   0.00146 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6154   3.0176    0.0402  -0.0029   0.00096 -0.00000     1.60 v+c    1.66
 E_band         1.25941699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.87 s      0.31
  p    1.6895   0.7342    0.0244  -0.0019  -0.00080  0.00001     0.03 ns    -0.00
  d   10.6962   2.5892    0.3976  -0.0030  -0.01911  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9063   3.9425    0.4339  -0.0057  -0.01983  0.00004    -0.81 v+c   -0.50
 E_band         2.15489493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.91 s     -2.00
  p    1.6174   0.7912    0.0272  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9129   3.5850    0.7538   0.0215  -0.02735 -0.00077    -0.29 cor   -1.99
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0422   5.0325    0.7930   0.0197  -0.02807 -0.00077     0.64 v+c   -1.35
 E_band         2.79609845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.45 s    -29.18
  p    1.6099   0.8218    0.0249   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5375   4.6088    1.4501   0.2963   0.08372 -0.00470    -3.07 cor  -29.05
  f    0.2988   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6533   6.1123    1.4875   0.3013   0.08305 -0.00473    13.32 v+c  -15.73
 E_band         3.44790171 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3366   9.0000             0.0263           -0.00088
 E_band         4.87960151 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960426147996015     
 <SCF>:   QEL    21.894266659314351     
 <SCF>:   QEL    22.985990291689280     
 <SCF>:   QEL    24.062928059481383     
 <SCF>:   QEL    13.017577577325719     
 <SCF>:   QEL    21.942471641016017     
 <SCF>:   QEL    23.032514251730902     
 <SCF>:   QEL    24.112310044613828     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456399

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  2.2864D-05     B =  2.6941D-05
     rms-error for type  2:  V =  1.2972D-05     B =  7.6908D-05
     rms-error for type  3:  V =  1.3351D-05     B =  2.3295D-04
     rms-error for type  4:  V =  3.1433D-05     B =  2.6765D-04
     rms-error for type  5:  V =  1.5736D-05     B =  5.1122D-05
     rms-error for type  6:  V =  5.0971D-06     B =  6.5557D-05
     rms-error for type  7:  V =  1.2184D-05     B =  1.1456D-04
     rms-error for type  8:  V =  2.7700D-05     B =  6.0717D-04
     iter.  60     average:  V =  3.1433D-05     B =  6.0717D-04

     execution time for last iteration        14.181 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  60 ERR 0.314E-04 0.607E-03 EF  0.70087 -0.00000 D  27.337 M   0.0263  -0.0009
     ETOT      -3090.30456399    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386283     2     2    core     -
          Al     1  13   2  s  1/2      -6.750431     2     4    core     -
          Al     1  13   2  p  1/2      -3.993490
          Al     1  13   2  p  3/2      -3.961170     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616374     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126751     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682627
          Ti     2  22   2  p  3/2     -31.259625     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681054
          Ti     2  22   3  p  3/2      -1.632974     6    18    core     -

          V      3  23   1  s  1/2    -392.026924     2     2    core     -
          V      3  23   2  s  1/2     -42.982237     2     4    core     -
          V      3  23   2  p  1/2     -36.106601
          V      3  23   2  p  3/2     -35.586309     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011996     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202408     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047991     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736188
          Cr     4  24   2  p  3/2     -40.102598     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415205     2     2    core     -
          Al     5  13   2  s  1/2      -6.771698     2     4    core     -
          Al     5  13   2  p  1/2      -4.015016
          Al     5  13   2  p  3/2      -3.982658     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649942     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393309     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707583
          Ti     6  22   3  p  3/2      -1.659301     6    18    core     -

          V      7  23   1  s  1/2    -392.057488     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617484     6    10    core     -
          V      7  23   3  s  1/2      -3.955777     2    12    core     -
          V      7  23   3  p  1/2      -2.098364
          V      7  23   3  p  3/2      -2.036788     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220926     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065205     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753507
          Cr     8  24   2  p  3/2     -40.119907     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503278     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472329
          Cr     8  24   3  p  3/2      -2.395538     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629531      -345271.198    -0.997
   1   1s1/2  1/2  -1   2    -109.38627021       345271.217     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044411       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75041690        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118653        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117583        -1182.197    -0.332
   1   2p1/2 -1/2   1   5      -3.99348514        -6003.815     0.332
   1   2p3/2  1/2  -2   3      -3.96116513         1180.235     0.334
   1   2p1/2  1/2   1   3      -3.99349584         6005.776    -0.334
   1   2p3/2  3/2  -2   3      -3.96115444         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61638035     -1761355.646    -0.992
   2   1s1/2  1/2  -1   2    -355.61636840      1761355.710     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695316      -154128.964    -0.999
   2   2s1/2  1/2  -1   3     -38.12654817       154131.122     0.999
                                                      2.157    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978708       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967888        -8621.048    -0.332
   2   2p1/2 -1/2   1   5     -31.68257362       -45062.835     0.331
   2   2p3/2  1/2  -2   3     -31.25957072         8609.976     0.333
   2   2p1/2  1/2   1   3     -31.68267975        45073.537    -0.333
   2   2p3/2  3/2  -2   3     -31.25946262        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533267       -21218.378    -1.000
   2   3s1/2  1/2  -1   3      -3.36414702        21218.060     1.000
                                                     -0.318     0.000

   2   3p3/2 -3/2  -2  14      -1.63356043        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316332        -1009.562    -0.311
   2   3p1/2 -1/2   1   5      -1.68086504        -5164.796     0.311
   2   3p3/2  1/2  -2   3      -1.63277271          968.957     0.355
   2   3p1/2  1/2   1   3      -1.68125622         5205.475    -0.354
   2   3p3/2  3/2  -2   3      -1.63238831         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.888
                                      (S)             1.903
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000938

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693216     -2023733.126    -0.991
   3   1s1/2  1/2  -1   2    -392.02691587      2023733.368     0.991
                                                      0.241    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304552      -180153.555    -0.998
   3   2s1/2  1/2  -1   3     -42.98142885       180162.410     0.998
                                                      8.855    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694642       -30275.368    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652047       -10112.851    -0.331
   3   2p1/2 -1/2   1   5     -36.10639358       -52993.460     0.330
   3   2p3/2  1/2  -2   3     -35.58609521        10071.376     0.335
   3   2p1/2  1/2   1   3     -36.10681007        53033.417    -0.334
   3   2p3/2  3/2  -2   3     -35.58567062        30276.866     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93154981       -25386.864    -1.000
   3   3s1/2  1/2  -1   3      -3.92734248        25384.141     1.000
                                                     -2.723     0.000

   3   3p3/2 -3/2  -2  14      -2.01405605        -3598.909    -1.000
   3   3p3/2 -1/2  -2   4      -2.01262002        -1274.109    -0.272
   3   3p1/2 -1/2   1   5      -2.07278612        -6246.149     0.271
   3   3p3/2  1/2  -2   4      -2.01124965         1138.190     0.391
   3   3p1/2  1/2   1   4      -2.07416054         6382.691    -0.391
   3   3p3/2  3/2  -2   3      -2.00993667         3598.271     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.338
                                      (S)             6.373
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001279

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20242283     -2312158.740    -0.990
   4   1s1/2  1/2  -1   2    -430.20239247      2312159.277     0.990
                                                      0.538    -0.000

   4   2s1/2 -1/2  -1   7     -48.04954737      -209100.117    -0.998
   4   2s1/2  1/2  -1   3     -48.04643384       209117.378     0.998
                                                     17.260    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381971       -35184.974    -0.998
   4   2p3/2 -1/2  -2   4     -40.10300289       -11766.962    -0.329
   4   2p1/2 -1/2   1   5     -40.73579177       -61846.245     0.328
   4   2p3/2  1/2  -2   3     -40.10218812        11691.089     0.336
   4   2p1/2  1/2   1   3     -40.73658865        61919.161    -0.335
   4   2p3/2  3/2  -2   3     -40.10137539        35187.888     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49138552       -29942.281    -1.000
   4   3s1/2  1/2  -1   3      -4.48406047        29934.893     1.000
                                                     -7.388     0.000

   4   3p3/2 -3/2  -2  14      -2.38435743        -4284.897    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183042        -1555.542    -0.247
   4   3p1/2 -1/2   1   5      -2.45645394        -7433.392     0.247
   4   3p3/2  1/2  -2   4      -2.37946460         1330.801     0.412
   4   3p1/2  1/2   1   4      -2.45883039         7659.793    -0.412
   4   3p3/2  3/2  -2   3      -2.37723262         4283.234     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.363
                                      (S)            10.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000879

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520099      -345275.703    -0.997
   5   1s1/2  1/2  -1   2    -109.41520860       345275.726     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169627       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77169895        23352.240     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265720        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265788        -1182.437    -0.333
   5   2p1/2 -1/2   1   6      -4.01501636        -6011.325     0.333
   5   2p3/2  1/2  -2   3      -3.98265855         1182.562     0.333
   5   2p1/2  1/2   1   3      -4.01501566         6011.193    -0.333
   5   2p3/2  3/2  -2   2      -3.98265923         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994961     -1761353.504    -0.992
   6   1s1/2  1/2  -1   2    -355.64993438      1761353.572     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292941      -154128.502    -0.999
   6   2s1/2  1/2  -1   2     -38.16288734       154128.658     0.999
                                                      0.156    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553022       -25845.806    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551701        -8615.950    -0.333
   6   2p1/2 -1/2   1   5     -31.71849173       -45066.278     0.332
   6   2p3/2  1/2  -2   3     -31.29550381         8614.596     0.333
   6   2p1/2  1/2   1   3     -31.71850481        45067.608    -0.332
   6   2p3/2  3/2  -2   2     -31.29549061        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337771       -21260.907    -1.000
   6   3s1/2  1/2  -1   3      -3.39324072        21260.997     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937358        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932478         -994.381    -0.331
   6   3p1/2 -1/2   1   5      -1.70755895        -5200.233     0.330
   6   3p3/2  1/2  -2   3      -1.65927607          989.331     0.336
   6   3p1/2  1/2   1   3      -1.70760744         5205.241    -0.336
   6   3p3/2  3/2  -2   3      -1.65922747         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749248     -2023733.659    -0.991
   7   1s1/2  1/2  -1   2    -392.05748304      2023733.634     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323524      -180159.589    -0.998
   7   2s1/2  1/2  -1   3     -43.01377227       180156.578     0.998
                                                     -3.011     0.000

   7   2p3/2 -3/2  -2   9     -35.61727487       -30276.215    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741408       -10085.203    -0.333
   7   2p1/2 -1/2   1   5     -36.13784109       -53019.743     0.332
   7   2p3/2  1/2  -2   3     -35.61755337        10098.785     0.332
   7   2p1/2  1/2   1   3     -36.13770482        53006.679    -0.331
   7   2p3/2  3/2  -2   3     -35.61769273        30275.703     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95508855       -25416.859    -1.000
   7   3s1/2  1/2  -1   3      -3.95646547        25417.909     1.000
                                                      1.050    -0.000

   7   3p3/2 -3/2  -2  14      -2.03611876        -3606.254    -1.000
   7   3p3/2 -1/2  -2   4      -2.03655848        -1180.790    -0.352
   7   3p1/2 -1/2   1   5      -2.09859434        -6355.758     0.352
   7   3p3/2  1/2  -2   3      -2.03700455         1224.863     0.314
   7   3p1/2  1/2   1   3      -2.09814665         6311.425    -0.313
   7   3p3/2  3/2  -2   3      -2.03745724         3606.517     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.977
                                      (S)            -1.987
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000251

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090401     -2312163.398    -0.990
   8   1s1/2  1/2  -1   2    -430.22094746      2312161.962     0.990
                                                     -1.437     0.000

   8   2s1/2 -1/2  -1   7     -48.06080753      -209134.903    -0.998
   8   2s1/2  1/2  -1   3     -48.06960230       209085.951     0.998
                                                    -48.952     0.000

   8   2p3/2 -3/2  -2   9     -40.11646219       -35191.007    -0.998
   8   2p3/2 -1/2  -2   4     -40.11874250       -11623.738    -0.342
   8   2p1/2 -1/2   1   5     -40.75464590       -61984.722     0.341
   8   2p3/2  1/2  -2   3     -40.12103889        11837.596     0.323
   8   2p1/2  1/2   1   3     -40.75240033        61779.256    -0.322
   8   2p3/2  3/2  -2   3     -40.12335171        35182.739     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49296930       -29943.010    -1.000
   8   3s1/2  1/2  -1   3      -4.51358617        29964.313     1.000
                                                     21.303    -0.000

   8   3p3/2 -3/2  -2  14      -2.38552050        -4285.759    -1.000
   8   3p3/2 -1/2  -2   4      -2.39113948        -1222.556    -0.533
   8   3p1/2 -1/2   1   5      -2.47674298        -7777.913     0.533
   8   3p3/2  1/2  -2   4      -2.39762200         1867.870     0.076
   8   3p1/2  1/2   1   4      -2.47022977         7127.781    -0.076
   8   3p3/2  3/2  -2   3      -2.40555565         4290.578     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.959
                                      (S)           -29.086
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001833


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340466620
                  INT       -0.0340466620     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002574544
                  INT       -0.0002574544     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091241
                  INT        0.0000091241     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123307675
                  INT       -0.0123307675     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024348264
                  INT       -0.0024348264     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001150054
                  INT       -0.0001150054     RAT   1.0000000000
 IT   3  charge   DNS        0.0100531458
                  INT        0.0100531458     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057509621
                  INT       -0.0057509621     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000972684
                  INT        0.0000972684     RAT   1.0000000000
 IT   4  charge   DNS        0.0164272809
                  INT        0.0164272809     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049492353
                  INT       -0.0049492353     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000186374
                  INT       -0.0000186374     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338617767
                  INT       -0.0338617767     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004363140
                  INT       -0.0004363140     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021169
                  INT        0.0000021169     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560561256
                  INT       -0.0560561256     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014388073
                  INT       -0.0014388073     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077426
                  INT        0.0000077426     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556314168
                  INT       -0.0556314168     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003872713
                  INT       -0.0003872713     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001409782
                  INT       -0.0001409782     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439269050
                  INT       -0.0439269050     RAT   1.0000000000
 IT   8  spin     DNS        0.0075294587
                  INT        0.0075294587     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007660370
                  INT       -0.0007660370     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008305
 <SCF>:     TOTDOSEF    27.3363127671  TOTDOSEFX   27.3363127671

 <CHRDNS>:  TOTNOS       9.0000008305  DQ           0.0000008305
 <CHRDNS>:  TOTDOS      27.3363127671  TOTDOSX     27.3363127671


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000083 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70087075


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.13 s      0.00
  p    1.3758   1.5323    0.0403  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0630   0.0012  -0.00140 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0138   0.0009  -0.00024  0.00002   -0.01
 sum   3.1799   2.9604    0.1201   0.0002  -0.00102 -0.00002    -2.15 v+c   -2.15
 E_band         1.28623305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.85 s      1.90
  p    2.3277   0.6544   -0.0075  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5470   2.6100   -1.1383  -0.0202   0.06162 -0.00038    -0.02 cor    1.89
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3629   3.8943   -1.1302  -0.0215   0.06142 -0.00042    -3.94 v+c   -2.05
 E_band         2.23374197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0013  -0.00000  0.00000    -6.93 s      6.37
  p    2.1438   0.7210    0.0076  -0.0022   0.00004 -0.00005    -0.03 ns    -0.04
  d   16.0087   3.5947   -0.3577  -0.0667   0.01678  0.00096     0.49 cor    6.34
  f    0.3473   0.0633    0.0128   0.0008  -0.00010  0.00002   -0.01
 sum  18.6249   4.9860   -0.3346  -0.0694   0.01671  0.00093    -6.48 v+c   -0.14
 E_band         2.88158162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.22 s     10.41
  p    2.0744   0.7643    0.0137  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6362   4.5968    0.3496  -0.1058  -0.01336  0.00091     0.78 cor   10.36
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1705   6.0629    0.3787  -0.1094  -0.01336  0.00089    -8.46 v+c    1.90
 E_band         3.50837674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0138   0.0004  -0.00000 -0.00000     1.56 s      0.06
  p    1.3081   1.5378    0.0386  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7673   0.3787   -0.0127  -0.0023   0.00145 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6153   3.0176    0.0401  -0.0029   0.00096 -0.00000     1.60 v+c    1.65
 E_band         1.25941631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.87 s      0.31
  p    1.6894   0.7342    0.0243  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6960   2.5892    0.3962  -0.0030  -0.01905  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9061   3.9425    0.4323  -0.0057  -0.01977  0.00004    -0.81 v+c   -0.50
 E_band         2.15489375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.90 s     -1.99
  p    1.6174   0.7912    0.0271  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9127   3.5850    0.7512   0.0214  -0.02726 -0.00076    -0.29 cor   -1.98
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0419   5.0325    0.7902   0.0196  -0.02798 -0.00076     0.63 v+c   -1.34
 E_band         2.79609669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.40 s    -29.09
  p    1.6098   0.8218    0.0248   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5383   4.6088    1.4455   0.2953   0.08344 -0.00469    -3.06 cor  -28.96
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6541   6.1123    1.4828   0.3004   0.08277 -0.00471    13.28 v+c  -15.68
 E_band         3.44790660 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3363   9.0000             0.0262           -0.00087
 E_band         4.87960110 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960426158899290     
 <SCF>:   QEL    21.894267447579473     
 <SCF>:   QEL    22.985990358499880     
 <SCF>:   QEL    24.062927961610697     
 <SCF>:   QEL    13.017577127652876     
 <SCF>:   QEL    21.942471046374852     
 <SCF>:   QEL    23.032513781903099     
 <SCF>:   QEL    24.112311763209522     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  2.7982D-05     B =  2.7560D-05
     rms-error for type  2:  V =  1.1131D-05     B =  7.8952D-05
     rms-error for type  3:  V =  1.2437D-05     B =  2.3502D-04
     rms-error for type  4:  V =  3.7429D-05     B =  2.6737D-04
     rms-error for type  5:  V =  1.4998D-05     B =  5.0600D-05
     rms-error for type  6:  V =  3.3684D-06     B =  6.4548D-05
     rms-error for type  7:  V =  1.2548D-05     B =  1.1550D-04
     rms-error for type  8:  V =  2.6588D-05     B =  6.0624D-04
     iter.  61     average:  V =  3.7429D-05     B =  6.0624D-04

     execution time for last iteration        14.179 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  61 ERR 0.374E-04 0.606E-03 EF  0.70087 -0.00000 D  27.336 M   0.0262  -0.0009
     ETOT      -3090.30456394    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386283     2     2    core     -
          Al     1  13   2  s  1/2      -6.750431     2     4    core     -
          Al     1  13   2  p  1/2      -3.993491
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616368     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126748     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682624
          Ti     2  22   2  p  3/2     -31.259622     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364739     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681054
          Ti     2  22   3  p  3/2      -1.632974     6    18    core     -

          V      3  23   1  s  1/2    -392.026920     2     2    core     -
          V      3  23   2  s  1/2     -42.982236     2     4    core     -
          V      3  23   2  p  1/2     -36.106599
          V      3  23   2  p  3/2     -35.586307     6    10    core     -
          V      3  23   3  s  1/2      -3.929446     2    12    core     -
          V      3  23   3  p  1/2      -2.073412
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202402     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047989     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736186
          Cr     4  24   2  p  3/2     -40.102595     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487723     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Al     5  13   1  s  1/2    -109.415205     2     2    core     -
          Al     5  13   2  s  1/2      -6.771698     2     4    core     -
          Al     5  13   2  p  1/2      -4.015016
          Al     5  13   2  p  3/2      -3.982659     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649941     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393310     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707584
          Ti     6  22   3  p  3/2      -1.659301     6    18    core     -

          V      7  23   1  s  1/2    -392.057486     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617484     6    10    core     -
          V      7  23   3  s  1/2      -3.955778     2    12    core     -
          V      7  23   3  p  1/2      -2.098365
          V      7  23   3  p  3/2      -2.036789     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220925     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065208     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753509
          Cr     8  24   2  p  3/2     -40.119909     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503281     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472332
          Cr     8  24   3  p  3/2      -2.395541     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629554      -345271.198    -0.997
   1   1s1/2  1/2  -1   2    -109.38627052       345271.217     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044468       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75041754        23336.109     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118707        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117639        -1182.194    -0.332
   1   2p1/2 -1/2   1   5      -3.99348573        -6003.817     0.332
   1   2p3/2  1/2  -2   3      -3.96116572         1180.237     0.334
   1   2p1/2  1/2   1   3      -3.99349640         6005.773    -0.334
   1   2p3/2  3/2  -2   3      -3.96115506         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61637444     -1761355.642    -0.992
   2   1s1/2  1/2  -1   2    -355.61636253      1761355.705     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694946      -154128.964    -0.999
   2   2s1/2  1/2  -1   3     -38.12654638       154131.110     0.999
                                                      2.147    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978322       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967553        -8621.021    -0.332
   2   2p1/2 -1/2   1   5     -31.68257075       -45062.858     0.331
   2   2p3/2  1/2  -2   3     -31.25956788         8610.002     0.333
   2   2p1/2  1/2   1   3     -31.68267638        45073.509    -0.333
   2   2p3/2  3/2  -2   3     -31.25946029        25846.699     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532911       -21218.375    -1.000
   2   3s1/2  1/2  -1   3      -3.36414910        21218.059     1.000
                                                     -0.316     0.000

   2   3p3/2 -3/2  -2  14      -1.63355693        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316173        -1009.458    -0.311
   2   3p1/2 -1/2   1   5      -1.68086519        -5164.899     0.311
   2   3p3/2  1/2  -2   3      -1.63277299          969.046     0.355
   2   3p1/2  1/2   1   3      -1.68125451         5205.384    -0.354
   2   3p3/2  3/2  -2   3      -1.63239039         2965.578     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.879
                                      (S)             1.894
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000933

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02692784     -2023733.122    -0.991
   3   1s1/2  1/2  -1   2    -392.02691161      2023733.363     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98304032      -180153.570    -0.998
   3   2s1/2  1/2  -1   3     -42.98143144       180162.382     0.998
                                                      8.812    -0.000

   3   2p3/2 -3/2  -2   9     -35.58694171       -30275.371    -0.998
   3   2p3/2 -1/2  -2   3     -35.58651782       -10112.750    -0.331
   3   2p1/2 -1/2   1   5     -36.10639291       -52993.554     0.330
   3   2p3/2  1/2  -2   3     -35.58609460        10071.475     0.335
   3   2p1/2  1/2   1   3     -36.10680739        53033.319    -0.334
   3   2p3/2  3/2  -2   3     -35.58567205        30276.861     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93154002       -25386.857    -1.000
   3   3s1/2  1/2  -1   3      -3.92735295        25384.147     1.000
                                                     -2.709     0.000

   3   3p3/2 -3/2  -2  14      -2.01404646        -3598.908    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261765        -1273.717    -0.272
   3   3p1/2 -1/2   1   5      -2.07278915        -6246.542     0.272
   3   3p3/2  1/2  -2   4      -2.01125385         1138.455     0.391
   3   3p1/2  1/2   1   4      -2.07415697         6382.424    -0.390
   3   3p3/2  3/2  -2   3      -2.00994691         3598.272     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.308
                                      (S)             6.343
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001273

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241673     -2312158.734    -0.990
   4   1s1/2  1/2  -1   2    -430.20238650      2312159.269     0.990
                                                      0.535    -0.000

   4   2s1/2 -1/2  -1   7     -48.04953803      -209100.152    -0.998
   4   2s1/2  1/2  -1   3     -48.04644001       209117.326     0.998
                                                     17.174    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381154       -35184.979    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299880       -11766.771    -0.329
   4   2p1/2 -1/2   1   5     -40.73579161       -61846.425     0.328
   4   2p3/2  1/2  -2   3     -40.10218808        11691.275     0.336
   4   2p1/2  1/2   1   3     -40.73658453        61918.978    -0.335
   4   2p3/2  3/2  -2   3     -40.10137939        35187.878     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49136784       -29942.262    -1.000
   4   3s1/2  1/2  -1   3      -4.48407914        29934.912     1.000
                                                     -7.350     0.000

   4   3p3/2 -3/2  -2  14      -2.38434021        -4284.892    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182650        -1554.832    -0.247
   4   3p1/2 -1/2   1   5      -2.45645876        -7434.107     0.247
   4   3p3/2  1/2  -2   4      -2.37947232         1331.213     0.412
   4   3p1/2  1/2   1   4      -2.45882352         7659.377    -0.411
   4   3p3/2  3/2  -2   3      -2.37725072         4283.238     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.312
                                      (S)            10.359
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000875

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520169      -345275.703    -0.997
   5   1s1/2  1/2  -1   2    -109.41520923       345275.727     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169659       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77169921        23352.240     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265754        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265819        -1182.439    -0.333
   5   2p1/2 -1/2   1   6      -4.01501666        -6011.323     0.333
   5   2p3/2  1/2  -2   3      -3.98265885         1182.560     0.333
   5   2p1/2  1/2   1   3      -4.01501598         6011.195    -0.333
   5   2p3/2  3/2  -2   2      -3.98265950         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994810     -1761353.502    -0.992
   6   1s1/2  1/2  -1   2    -355.64993294      1761353.570     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292950      -154128.499    -0.999
   6   2s1/2  1/2  -1   2     -38.16288726       154128.656     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553012       -25845.806    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551688        -8615.951    -0.333
   6   2p1/2 -1/2   1   5     -31.71849154       -45066.275     0.332
   6   2p3/2  1/2  -2   3     -31.29550364         8614.594     0.333
   6   2p1/2  1/2   1   3     -31.71850466        45067.609    -0.332
   6   2p3/2  3/2  -2   2     -31.29549040        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337836       -21260.908    -1.000
   6   3s1/2  1/2  -1   3      -3.39324093        21260.997     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937418        -2975.515    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932525         -994.388    -0.331
   6   3p1/2 -1/2   1   5      -1.70755930        -5200.226     0.330
   6   3p3/2  1/2  -2   3      -1.65927642          989.325     0.336
   6   3p1/2  1/2   1   3      -1.70760792         5205.247    -0.336
   6   3p3/2  3/2  -2   3      -1.65922769         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.314
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000274

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749097     -2023733.657    -0.991
   7   1s1/2  1/2  -1   2    -392.05748156      2023733.631     0.991
                                                     -0.026     0.000

   7   2s1/2 -1/2  -1   7     -43.01323686      -180159.579    -0.998
   7   2s1/2  1/2  -1   3     -43.01377101       180156.583     0.998
                                                     -2.995     0.000

   7   2p3/2 -3/2  -2   9     -35.61727599       -30276.213    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741446       -10085.239    -0.333
   7   2p1/2 -1/2   1   5     -36.13784071       -53019.706     0.332
   7   2p3/2  1/2  -2   3     -35.61755300        10098.749     0.332
   7   2p1/2  1/2   1   3     -36.13770517        53006.713    -0.331
   7   2p3/2  3/2  -2   3     -35.61769161        30275.704     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95509288       -25416.863    -1.000
   7   3s1/2  1/2  -1   3      -3.95646241        25417.907     1.000
                                                      1.045    -0.000

   7   3p3/2 -3/2  -2  14      -2.03612296        -3606.255    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656035        -1180.901    -0.352
   7   3p1/2 -1/2   1   5      -2.09859368        -6355.647     0.352
   7   3p3/2  1/2  -2   3      -2.03700403         1224.738     0.314
   7   3p1/2  1/2   1   3      -2.09814839         6311.552    -0.314
   7   3p3/2  3/2  -2   3      -2.03745425         3606.517     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.966
                                      (S)            -1.976
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000250

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090293     -2312163.389    -0.990
   8   1s1/2  1/2  -1   2    -430.22094620      2312161.958     0.990
                                                     -1.431     0.000

   8   2s1/2 -1/2  -1   7     -48.06082855      -209134.796    -0.998
   8   2s1/2  1/2  -1   3     -48.06958754       209086.043     0.998
                                                    -48.753     0.000

   8   2p3/2 -3/2  -2   9     -40.11647887       -35190.988    -0.998
   8   2p3/2 -1/2  -2   4     -40.11874997       -11624.158    -0.342
   8   2p1/2 -1/2   1   5     -40.75464383       -61984.314     0.341
   8   2p3/2  1/2  -2   3     -40.12103701        11837.146     0.323
   8   2p1/2  1/2   1   3     -40.75240739        61779.685    -0.322
   8   2p3/2  3/2  -2   3     -40.12334036        35182.754     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49301450       -29943.061    -1.000
   8   3s1/2  1/2  -1   3      -4.51354738        29964.277     1.000
                                                     21.217    -0.000

   8   3p3/2 -3/2  -2  14      -2.38556428        -4285.770    -1.000
   8   3p3/2 -1/2  -2   4      -2.39116422        -1223.019    -0.533
   8   3p1/2 -1/2   1   5      -2.47672413        -7777.443     0.532
   8   3p3/2  1/2  -2   4      -2.39762186         1865.593     0.077
   8   3p1/2  1/2   1   4      -2.47023593         7130.071    -0.077
   8   3p3/2  3/2  -2   3      -2.40551779         4290.570     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.841
                                      (S)           -28.967
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001826


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340473542
                  INT       -0.0340473542     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002564968
                  INT       -0.0002564968     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090907
                  INT        0.0000090907     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123274029
                  INT       -0.0123274029     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024248194
                  INT       -0.0024248194     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001146045
                  INT       -0.0001146045     RAT   1.0000000000
 IT   3  charge   DNS        0.0100532100
                  INT        0.0100532100     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057266470
                  INT       -0.0057266470     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000968009
                  INT        0.0000968009     RAT   1.0000000000
 IT   4  charge   DNS        0.0164273819
                  INT        0.0164273819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049288388
                  INT       -0.0049288388     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000185470
                  INT       -0.0000185470     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338620100
                  INT       -0.0338620100     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004345779
                  INT       -0.0004345779     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000021060
                  INT        0.0000021060     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560572979
                  INT       -0.0560572979     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014333301
                  INT       -0.0014333301     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076881
                  INT        0.0000076881     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556341960
                  INT       -0.0556341960     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003869511
                  INT       -0.0003869511     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001403983
                  INT       -0.0001403983     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439376267
                  INT       -0.0439376267     RAT   1.0000000000
 IT   8  spin     DNS        0.0074970612
                  INT        0.0074970612     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007631412
                  INT       -0.0007631412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000028260
 <SCF>:     TOTDOSEF    27.3359438232  TOTDOSEFX   27.3359438232

 <CHRDNS>:  TOTNOS       9.0000028260  DQ           0.0000028260
 <CHRDNS>:  TOTDOS      27.3359438232  TOTDOSX     27.3359438232


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000283 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.70087065


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.12 s      0.00
  p    1.3758   1.5323    0.0401  -0.0013   0.00062 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0627   0.0012  -0.00139 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0137   0.0009  -0.00024  0.00002   -0.01
 sum   3.1799   2.9604    0.1196   0.0002  -0.00101 -0.00002    -2.14 v+c   -2.14
 E_band         1.28623161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.83 s      1.89
  p    2.3276   0.6544   -0.0075  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5462   2.6100   -1.1335  -0.0201   0.06137 -0.00038    -0.02 cor    1.88
  f    0.3588   0.0666    0.0129   0.0008  -0.00009  0.00002   -0.01
 sum  20.3620   3.8943   -1.1255  -0.0214   0.06117 -0.00042    -3.93 v+c   -2.05
 E_band         2.23374284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0012  -0.00000  0.00000    -6.90 s      6.34
  p    2.1437   0.7210    0.0075  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0081   3.5947   -0.3563  -0.0664   0.01673  0.00096     0.49 cor    6.31
  f    0.3473   0.0633    0.0127   0.0008  -0.00010  0.00002   -0.01
 sum  18.6242   4.9860   -0.3333  -0.0691   0.01667  0.00093    -6.45 v+c   -0.14
 E_band         2.88158065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.18 s     10.36
  p    2.0743   0.7643    0.0136  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6358   4.5968    0.3479  -0.1053  -0.01327  0.00090     0.78 cor   10.31
  f    0.3356   0.0605    0.0124   0.0007  -0.00010  0.00002   -0.01
 sum  16.1700   6.0629    0.3768  -0.1089  -0.01328  0.00088    -8.42 v+c    1.89
 E_band         3.50837687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0138   0.0004  -0.00000 -0.00000     1.55 s      0.06
  p    1.3080   1.5378    0.0384  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7673   0.3787   -0.0127  -0.0023   0.00145 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00008 -0.00001    0.01
 sum   3.6152   3.0176    0.0399  -0.0029   0.00095 -0.00000     1.59 v+c    1.64
 E_band         1.25941534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.86 s      0.31
  p    1.6894   0.7342    0.0242  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6957   2.5892    0.3944  -0.0030  -0.01897  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00008 -0.00001    0.01
 sum  12.9058   3.9425    0.4304  -0.0057  -0.01968  0.00004    -0.81 v+c   -0.50
 E_band         2.15489224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.89 s     -1.98
  p    1.6173   0.7912    0.0270  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9125   3.5850    0.7479   0.0213  -0.02715 -0.00076    -0.29 cor   -1.97
  f    0.3112   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0416   5.0325    0.7868   0.0195  -0.02787 -0.00076     0.63 v+c   -1.34
 E_band         2.79609428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0111   0.0028  -0.00000 -0.00000    16.33 s    -28.97
  p    1.6098   0.8218    0.0247   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5392   4.6088    1.4398   0.2941   0.08308 -0.00467    -3.05 cor  -28.84
  f    0.2987   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6550   6.1123    1.4769   0.2991   0.08242 -0.00470    13.22 v+c  -15.62
 E_band         3.44791257 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3359   9.0000             0.0261           -0.00087
 E_band         4.87960023 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960425704829404     
 <SCF>:   QEL    21.894268341879084     
 <SCF>:   QEL    22.985990635877958     
 <SCF>:   QEL    24.062927961457707     
 <SCF>:   QEL    13.017576697337059     
 <SCF>:   QEL    21.942470567934119     
 <SCF>:   QEL    23.032513122621296     
 <SCF>:   QEL    24.112314144126238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96043  -0.03957  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11231   0.11231   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456388

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  3.0972D-05     B =  2.8372D-05
     rms-error for type  2:  V =  7.5851D-06     B =  8.1385D-05
     rms-error for type  3:  V =  1.4463D-05     B =  2.3732D-04
     rms-error for type  4:  V =  4.3009D-05     B =  2.6762D-04
     rms-error for type  5:  V =  1.5182D-05     B =  4.9889D-05
     rms-error for type  6:  V =  2.9681D-06     B =  6.2766D-05
     rms-error for type  7:  V =  1.0128D-05     B =  1.1535D-04
     rms-error for type  8:  V =  2.5552D-05     B =  6.0473D-04
     iter.  62     average:  V =  4.3009D-05     B =  6.0473D-04

     execution time for last iteration        14.169 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  62 ERR 0.430E-04 0.605E-03 EF  0.70087 -0.00000 D  27.336 M   0.0261  -0.0009
     ETOT      -3090.30456388    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386283     2     2    core     -
          Al     1  13   2  s  1/2      -6.750432     2     4    core     -
          Al     1  13   2  p  1/2      -3.993492
          Al     1  13   2  p  3/2      -3.961172     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126742     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682617
          Ti     2  22   2  p  3/2     -31.259615     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364737     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681052
          Ti     2  22   3  p  3/2      -1.632972     6    18    core     -

          V      3  23   1  s  1/2    -392.026910     2     2    core     -
          V      3  23   2  s  1/2     -42.982233     2     4    core     -
          V      3  23   2  p  1/2     -36.106596
          V      3  23   2  p  3/2     -35.586303     6    10    core     -
          V      3  23   3  s  1/2      -3.929447     2    12    core     -
          V      3  23   3  p  1/2      -2.073413
          V      3  23   3  p  3/2      -2.011997     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202388     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047985     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736181
          Cr     4  24   2  p  3/2     -40.102590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380796     6    18    core     -

          Al     5  13   1  s  1/2    -109.415206     2     2    core     -
          Al     5  13   2  s  1/2      -6.771698     2     4    core     -
          Al     5  13   2  p  1/2      -4.015017
          Al     5  13   2  p  3/2      -3.982659     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649937     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393311     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707585
          Ti     6  22   3  p  3/2      -1.659302     6    18    core     -

          V      7  23   1  s  1/2    -392.057482     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617484     6    10    core     -
          V      7  23   3  s  1/2      -3.955779     2    12    core     -
          V      7  23   3  p  1/2      -2.098366
          V      7  23   3  p  3/2      -2.036790     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220922     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065215     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753515
          Cr     8  24   2  p  3/2     -40.119916     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503289     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472339
          Cr     8  24   3  p  3/2      -2.395548     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629539      -345271.197    -0.997
   1   1s1/2  1/2  -1   2    -109.38627057       345271.216     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044555       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75041863        23336.108     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118787        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117728        -1182.187    -0.332
   1   2p1/2 -1/2   1   5      -3.99348669        -6003.824     0.332
   1   2p3/2  1/2  -2   3      -3.96116669         1180.245     0.334
   1   2p1/2  1/2   1   3      -3.99349728         6005.765    -0.334
   1   2p3/2  3/2  -2   3      -3.96115611         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636170     -1761355.633    -0.992
   2   1s1/2  1/2  -1   2    -355.61634988      1761355.696     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694128      -154128.963    -0.999
   2   2s1/2  1/2  -1   3     -38.12654267       154131.086     0.999
                                                      2.123    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977475       -25846.334    -0.998
   2   2p3/2 -1/2  -2   3     -31.25966824        -8620.960    -0.332
   2   2p1/2 -1/2   1   5     -31.68256459       -45062.912     0.331
   2   2p3/2  1/2  -2   3     -31.25956178         8610.062     0.333
   2   2p1/2  1/2   1   3     -31.68266904        45073.446    -0.333
   2   2p3/2  3/2  -2   3     -31.25945538        25846.694     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36532089       -21218.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36415400        21218.057     1.000
                                                     -0.313     0.000

   2   3p3/2 -3/2  -2  14      -1.63354884        -2965.661    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315811        -1009.217    -0.312
   2   3p1/2 -1/2   1   5      -1.68086560        -5165.138     0.311
   2   3p3/2  1/2  -2   3      -1.63277368          969.255     0.354
   2   3p1/2  1/2   1   3      -1.68125059         5205.173    -0.354
   2   3p3/2  3/2  -2   3      -1.63239526         2965.577     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.858
                                      (S)             1.873
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000923

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691836     -2023733.115    -0.991
   3   1s1/2  1/2  -1   2    -392.02690226      2023733.352     0.991
                                                      0.238    -0.000

   3   2s1/2 -1/2  -1   7     -42.98302813      -180153.609    -0.998
   3   2s1/2  1/2  -1   3     -42.98143783       180162.318     0.998
                                                      8.710    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693075       -30275.376    -0.998
   3   2p3/2 -1/2  -2   3     -35.58651175       -10112.509    -0.331
   3   2p1/2 -1/2   1   5     -36.10639159       -52993.780     0.330
   3   2p3/2  1/2  -2   3     -35.58609341        10071.710     0.335
   3   2p1/2  1/2   1   3     -36.10680129        53033.087    -0.334
   3   2p3/2  3/2  -2   3     -35.58567573        30276.850     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93151671       -25386.839    -1.000
   3   3s1/2  1/2  -1   3      -3.92737796        25384.161     1.000
                                                     -2.677     0.000

   3   3p3/2 -3/2  -2  14      -2.01402362        -3598.904    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261202        -1272.784    -0.273
   3   3p1/2 -1/2   1   5      -2.07279641        -6247.478     0.272
   3   3p3/2  1/2  -2   4      -2.01126388         1139.088     0.390
   3   3p1/2  1/2   1   4      -2.07414852         6381.787    -0.390
   3   3p3/2  3/2  -2   3      -2.00997135         3598.276     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.236
                                      (S)             6.270
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001259

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240259     -2312158.722    -0.990
   4   1s1/2  1/2  -1   2    -430.20237269      2312159.251     0.990
                                                      0.529    -0.000

   4   2s1/2 -1/2  -1   7     -48.04951575      -209100.234    -0.998
   4   2s1/2  1/2  -1   3     -48.04645457       209117.203     0.998
                                                     16.970    -0.000

   4   2p3/2 -3/2  -2   9     -40.10379206       -35184.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10298900       -11766.315    -0.329
   4   2p1/2 -1/2   1   5     -40.73579116       -61846.853     0.328
   4   2p3/2  1/2  -2   3     -40.10218793        11691.717     0.336
   4   2p1/2  1/2   1   3     -40.73657465        61918.544    -0.335
   4   2p3/2  3/2  -2   3     -40.10138883        35187.857     0.998
                                                     -0.043    -0.000

   4   3s1/2 -1/2  -1  11      -4.49132578       -29942.217    -1.000
   4   3s1/2  1/2  -1   3      -4.48412358        29934.956     1.000
                                                     -7.261     0.000

   4   3p3/2 -3/2  -2  14      -2.38429925        -4284.882    -1.000
   4   3p3/2 -1/2  -2   4      -2.38181715        -1553.145    -0.248
   4   3p1/2 -1/2   1   5      -2.45647031        -7435.804     0.248
   4   3p3/2  1/2  -2   4      -2.37949068         1332.196     0.411
   4   3p1/2  1/2   1   4      -2.45880723         7658.384    -0.410
   4   3p3/2  3/2  -2   3      -2.37729382         4283.248     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.191
                                      (S)            10.238
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000865

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520275      -345275.703    -0.997
   5   1s1/2  1/2  -1   2    -109.41521015       345275.727     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169707       -23352.209    -1.000
   5   2s1/2  1/2  -1   2      -6.77169958        23352.241     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265809        -3547.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.98265870        -1182.442    -0.333
   5   2p1/2 -1/2   1   6      -4.01501713        -6011.320     0.333
   5   2p3/2  1/2  -2   3      -3.98265932         1182.556     0.333
   5   2p1/2  1/2   1   3      -4.01501649         6011.199    -0.333
   5   2p3/2  3/2  -2   2      -3.98265994         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994440     -1761353.498    -0.992
   6   1s1/2  1/2  -1   2    -355.64992940      1761353.564     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292962      -154128.493    -0.999
   6   2s1/2  1/2  -1   2     -38.16288717       154128.651     0.999
                                                      0.159    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552980       -25845.804    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551653        -8615.953    -0.333
   6   2p1/2 -1/2   1   5     -31.71849114       -45066.271     0.332
   6   2p3/2  1/2  -2   3     -31.29550326         8614.592     0.333
   6   2p1/2  1/2   1   3     -31.71850429        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29548999        25845.829     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337973       -21260.909    -1.000
   6   3s1/2  1/2  -1   3      -3.39324182        21260.997     1.000
                                                      0.088    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937544        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932639         -994.394    -0.331
   6   3p1/2 -1/2   1   5      -1.70756032        -5200.220     0.330
   6   3p3/2  1/2  -2   3      -1.65927744          989.318     0.336
   6   3p1/2  1/2   1   3      -1.70760906         5205.254    -0.336
   6   3p3/2  3/2  -2   3      -1.65922858         2975.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.314
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000273

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748714     -2023733.651    -0.991
   7   1s1/2  1/2  -1   2    -392.05747782      2023733.626     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01324085      -180159.551    -0.998
   7   2s1/2  1/2  -1   3     -43.01376756       180156.597     0.998
                                                     -2.954     0.000

   7   2p3/2 -3/2  -2   9     -35.61727872       -30276.207    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741526       -10085.333    -0.333
   7   2p1/2 -1/2   1   5     -36.13783956       -53019.613     0.332
   7   2p3/2  1/2  -2   3     -35.61755186        10098.653     0.332
   7   2p1/2  1/2   1   3     -36.13770591        53006.801    -0.331
   7   2p3/2  3/2  -2   3     -35.61768854        30275.705     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95510405       -25416.871    -1.000
   7   3s1/2  1/2  -1   3      -3.95645443        25417.901     1.000
                                                      1.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03613381        -3606.257    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656516        -1181.189    -0.352
   7   3p1/2 -1/2   1   5      -2.09859191        -6355.358     0.352
   7   3p3/2  1/2  -2   3      -2.03700262         1224.411     0.314
   7   3p1/2  1/2   1   3      -2.09815286         6311.881    -0.314
   7   3p3/2  3/2  -2   3      -2.03744645         3606.515     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.938
                                      (S)            -1.949
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000246

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090042     -2312163.366    -0.990
   8   1s1/2  1/2  -1   2    -430.22094327      2312161.949     0.990
                                                     -1.417     0.000

   8   2s1/2 -1/2  -1   7     -48.06087938      -209134.536    -0.998
   8   2s1/2  1/2  -1   3     -48.06955160       209086.266     0.998
                                                    -48.270     0.000

   8   2p3/2 -3/2  -2   9     -40.11651919       -35190.943    -0.998
   8   2p3/2 -1/2  -2   4     -40.11876794       -11625.178    -0.342
   8   2p1/2 -1/2   1   5     -40.75463868       -61983.326     0.341
   8   2p3/2  1/2  -2   3     -40.12103234        11836.056     0.323
   8   2p1/2  1/2   1   3     -40.75242439        61780.724    -0.322
   8   2p3/2  3/2  -2   3     -40.12331270        35182.790     0.998
                                                      0.123     0.000

   8   3s1/2 -1/2  -1  11      -4.49312411       -29943.184    -1.000
   8   3s1/2  1/2  -1   3      -4.51345337        29964.192     1.000
                                                     21.008    -0.000

   8   3p3/2 -3/2  -2  14      -2.38567043        -4285.798    -1.000
   8   3p3/2 -1/2  -2   4      -2.39122411        -1224.152    -0.531
   8   3p1/2 -1/2   1   5      -2.47667856        -7776.295     0.531
   8   3p3/2  1/2  -2   4      -2.39762134         1860.089     0.080
   8   3p1/2  1/2   1   4      -2.47025106         7135.607    -0.080
   8   3p3/2  3/2  -2   3      -2.40542603         4290.550     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -28.554
                                      (S)           -28.679
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001809


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340490152
                  INT       -0.0340490152     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002541336
                  INT       -0.0002541336     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090090
                  INT        0.0000090090     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123192349
                  INT       -0.0123192349     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024008369
                  INT       -0.0024008369     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001135998
                  INT       -0.0001135998     RAT   1.0000000000
 IT   3  charge   DNS        0.0100533836
                  INT        0.0100533836     RAT   1.0000000000
 IT   3  spin     DNS       -0.0056678305
                  INT       -0.0056678305     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000956844
                  INT        0.0000956844     RAT   1.0000000000
 IT   4  charge   DNS        0.0164275809
                  INT        0.0164275809     RAT   1.0000000000
 IT   4  spin     DNS       -0.0048792832
                  INT       -0.0048792832     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000183309
                  INT       -0.0000183309     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338625661
                  INT       -0.0338625661     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004303507
                  INT       -0.0004303507     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020806
                  INT        0.0000020806     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560601246
                  INT       -0.0560601246     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014198747
                  INT       -0.0014198747     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000075572
                  INT        0.0000075572     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556409056
                  INT       -0.0556409056     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003859894
                  INT       -0.0003859894     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001389732
                  INT       -0.0001389732     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439634290
                  INT       -0.0439634290     RAT   1.0000000000
 IT   8  spin     DNS        0.0074191076
                  INT        0.0074191076     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007561064
                  INT       -0.0007561064     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000076699
 <SCF>:     TOTDOSEF    27.3350463481  TOTDOSEFX   27.3350463481

 <CHRDNS>:  TOTNOS       9.0000076699  DQ           0.0000076699
 <CHRDNS>:  TOTDOS      27.3350463481  TOTDOSX     27.3350463481


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000767 els.
 E_F CORRECTION     -0.00000028
 NEW FERMI ENERGY    0.70087037


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.10 s      0.00
  p    1.3757   1.5323    0.0397  -0.0013   0.00061 -0.00003    -0.00 ns     0.00
  d    1.3447   0.3159    0.0621   0.0012  -0.00138 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0136   0.0009  -0.00023  0.00002   -0.01
 sum   3.1798   2.9604    0.1184   0.0002  -0.00100 -0.00002    -2.12 v+c   -2.12
 E_band         1.28622788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.79 s      1.87
  p    2.3274   0.6544   -0.0074  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5443   2.6100   -1.1220  -0.0199   0.06076 -0.00038    -0.02 cor    1.86
  f    0.3588   0.0666    0.0128   0.0008  -0.00009  0.00002   -0.01
 sum  20.3598   3.8943   -1.1141  -0.0211   0.06056 -0.00041    -3.89 v+c   -2.03
 E_band         2.23374491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.83 s      6.27
  p    2.1435   0.7210    0.0074  -0.0022   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0066   3.5947   -0.3529  -0.0656   0.01660  0.00094     0.49 cor    6.24
  f    0.3473   0.0633    0.0126   0.0007  -0.00010  0.00002   -0.01
 sum  18.6225   4.9860   -0.3302  -0.0683   0.01654  0.00092    -6.38 v+c   -0.15
 E_band         2.88157802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.08 s     10.24
  p    2.0741   0.7643    0.0135  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6349   4.5968    0.3438  -0.1041  -0.01308  0.00089     0.77 cor   10.19
  f    0.3356   0.0605    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  16.1689   6.0629    0.3723  -0.1076  -0.01308  0.00087    -8.33 v+c    1.86
 E_band         3.50837698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0136   0.0004  -0.00000 -0.00000     1.54 s      0.06
  p    1.3079   1.5378    0.0380  -0.0005  -0.00056  0.00001     0.01 ns     0.00
  d    1.7672   0.3787   -0.0126  -0.0023   0.00143 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6150   3.0176    0.0394  -0.0029   0.00094 -0.00000     1.57 v+c    1.62
 E_band         1.25941295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0104  -0.0002  -0.00000  0.00000    -0.86 s      0.31
  p    1.6892   0.7342    0.0239  -0.0018  -0.00078  0.00001     0.03 ns    -0.00
  d   10.6952   2.5892    0.3901  -0.0030  -0.01878  0.00004     0.02 cor    0.31
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9050   3.9425    0.4257  -0.0057  -0.01949  0.00004    -0.81 v+c   -0.49
 E_band         2.15488883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0108   0.0001  -0.00000 -0.00000     0.88 s     -1.95
  p    1.6172   0.7912    0.0267  -0.0013  -0.00078  0.00001     0.02 ns     0.01
  d   15.9119   3.5850    0.7399   0.0210  -0.02689 -0.00075    -0.28 cor   -1.94
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0408   5.0325    0.7784   0.0192  -0.02760 -0.00075     0.62 v+c   -1.32
 E_band         2.79608864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0110   0.0028  -0.00000 -0.00000    16.16 s    -28.68
  p    1.6096   0.8218    0.0244   0.0027  -0.00073 -0.00002    -0.06 ns     0.12
  d   21.5415   4.6088    1.4259   0.2912   0.08222 -0.00462    -3.02 cor  -28.55
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6571   6.1123    1.4626   0.2962   0.08156 -0.00465    13.09 v+c  -15.47
 E_band         3.44792689 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3350   9.0000             0.0258           -0.00086
 E_band         4.87959801 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960423783700206     
 <SCF>:   QEL    21.894270530880259     
 <SCF>:   QEL    22.985991004103237     
 <SCF>:   QEL    24.062928230616361     
 <SCF>:   QEL    13.017575666839519     
 <SCF>:   QEL    21.942469899472748     
 <SCF>:   QEL    23.032512045704326     
 <SCF>:   QEL    24.112319912558494     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89427  -0.10573  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11232   0.11232  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456372

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  3.1860D-05     B =  2.9923D-05
     rms-error for type  2:  V =  9.8133D-06     B =  8.5234D-05
     rms-error for type  3:  V =  2.0527D-05     B =  2.4174D-04
     rms-error for type  4:  V =  4.8920D-05     B =  2.6894D-04
     rms-error for type  5:  V =  1.9240D-05     B =  4.8684D-05
     rms-error for type  6:  V =  2.7385D-06     B =  5.9486D-05
     rms-error for type  7:  V =  7.7383D-06     B =  1.1650D-04
     rms-error for type  8:  V =  2.6894D-05     B =  5.9988D-04
     iter.  63     average:  V =  4.8920D-05     B =  5.9988D-04

     execution time for last iteration        14.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  63 ERR 0.489E-04 0.600E-03 EF  0.70087 -0.00000 D  27.335 M   0.0258  -0.0009
     ETOT      -3090.30456372    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386284     2     2    core     -
          Al     1  13   2  s  1/2      -6.750434     2     4    core     -
          Al     1  13   2  p  1/2      -3.993494
          Al     1  13   2  p  3/2      -3.961174     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126735     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682609
          Ti     2  22   2  p  3/2     -31.259607     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681049
          Ti     2  22   3  p  3/2      -1.632969     6    18    core     -

          V      3  23   1  s  1/2    -392.026901     2     2    core     -
          V      3  23   2  s  1/2     -42.982232     2     4    core     -
          V      3  23   2  p  1/2     -36.106593
          V      3  23   2  p  3/2     -35.586301     6    10    core     -
          V      3  23   3  s  1/2      -3.929449     2    12    core     -
          V      3  23   3  p  1/2      -2.073415
          V      3  23   3  p  3/2      -2.011999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202373     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736177
          Cr     4  24   2  p  3/2     -40.102587     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487727     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457499
          Cr     4  24   3  p  3/2      -2.380799     6    18    core     -

          Al     5  13   1  s  1/2    -109.415209     2     2    core     -
          Al     5  13   2  s  1/2      -6.771700     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649934     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162910     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718499
          Ti     6  22   2  p  3/2     -31.295511     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393313     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707587
          Ti     6  22   3  p  3/2      -1.659304     6    18    core     -

          V      7  23   1  s  1/2    -392.057479     2     2    core     -
          V      7  23   2  s  1/2     -43.013506     2     4    core     -
          V      7  23   2  p  1/2     -36.137774
          V      7  23   2  p  3/2     -35.617485     6    10    core     -
          V      7  23   3  s  1/2      -3.955782     2    12    core     -
          V      7  23   3  p  1/2      -2.098369
          V      7  23   3  p  3/2      -2.036793     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220928     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065235     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753533
          Cr     8  24   2  p  3/2     -40.119934     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503305     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472354
          Cr     8  24   3  p  3/2      -2.395563     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629613      -345271.196    -0.997
   1   1s1/2  1/2  -1   2    -109.38627173       345271.214     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044734       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75042085        23336.107     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118958        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117915        -1182.172    -0.332
   1   2p1/2 -1/2   1   5      -3.99348873        -6003.839     0.332
   1   2p3/2  1/2  -2   3      -3.96116873         1180.260     0.334
   1   2p1/2  1/2   1   3      -3.99349915         6005.750    -0.334
   1   2p3/2  3/2  -2   3      -3.96115832         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634721     -1761355.624    -0.992
   2   1s1/2  1/2  -1   2    -355.61633557      1761355.686     0.992
                                                      0.062    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692994      -154128.973    -0.999
   2   2s1/2  1/2  -1   3     -38.12654029       154131.048     0.999
                                                      2.075    -0.000

   2   2p3/2 -3/2  -2  10     -31.25976348       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965935        -8620.836    -0.332
   2   2p1/2 -1/2   1   5     -31.68255800       -45063.024     0.331
   2   2p3/2  1/2  -2   3     -31.25955528         8610.182     0.333
   2   2p1/2  1/2   1   3     -31.68266012        45073.322    -0.333
   2   2p3/2  3/2  -2   3     -31.25945126        25846.686     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36530503       -21218.364    -1.000
   2   3s1/2  1/2  -1   3      -3.36416442        21218.058     1.000
                                                     -0.306     0.000

   2   3p3/2 -3/2  -2  14      -1.63353314        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63315134        -1008.736    -0.312
   2   3p1/2 -1/2   1   5      -1.68086692        -5165.619     0.312
   2   3p3/2  1/2  -2   3      -1.63277556          969.674     0.354
   2   3p1/2  1/2   1   3      -1.68124326         5204.753    -0.354
   2   3p3/2  3/2  -2   3      -1.63240552         2965.578     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.816
                                      (S)             1.831
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000903

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690916     -2023733.107    -0.991
   3   1s1/2  1/2  -1   2    -392.02689335      2023733.339     0.991
                                                      0.232    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300810      -180153.696    -0.998
   3   2s1/2  1/2  -1   3     -42.98145497       180162.202     0.998
                                                      8.506    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691380       -30275.390    -0.998
   3   2p3/2 -1/2  -2   3     -35.58650459       -10112.029    -0.331
   3   2p1/2 -1/2   1   5     -36.10639397       -52994.236     0.330
   3   2p3/2  1/2  -2   3     -35.58609602        10072.182     0.335
   3   2p1/2  1/2   1   3     -36.10679411        53032.625    -0.334
   3   2p3/2  3/2  -2   3     -35.58568808        30276.829     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93147046       -25386.808    -1.000
   3   3s1/2  1/2  -1   3      -3.92742841        25384.194     1.000
                                                     -2.614     0.000

   3   3p3/2 -3/2  -2  14      -2.01397825        -3598.897    -1.000
   3   3p3/2 -1/2  -2   4      -2.01260103        -1270.923    -0.274
   3   3p1/2 -1/2   1   5      -2.07281134        -6249.348     0.274
   3   3p3/2  1/2  -2   4      -2.01128426         1140.359     0.389
   3   3p1/2  1/2   1   4      -2.07413199         6380.509    -0.388
   3   3p3/2  3/2  -2   3      -2.01002062         3598.284     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.090
                                      (S)             6.124
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001230

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238782     -2312158.711    -0.990
   4   1s1/2  1/2  -1   2    -430.20235856      2312159.227     0.990
                                                      0.516    -0.000

   4   2s1/2 -1/2  -1   7     -48.04947629      -209100.416    -0.998
   4   2s1/2  1/2  -1   3     -48.04648932       209116.973     0.998
                                                     16.557    -0.000

   4   2p3/2 -3/2  -2   9     -40.10375921       -35185.021    -0.998
   4   2p3/2 -1/2  -2   3     -40.10297566       -11765.400    -0.329
   4   2p1/2 -1/2   1   5     -40.73579671       -61847.722     0.328
   4   2p3/2  1/2  -2   3     -40.10219400        11692.609     0.336
   4   2p1/2  1/2   1   3     -40.73656122        61917.675    -0.335
   4   2p3/2  3/2  -2   3     -40.10141421        35187.816     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49124131       -29942.130    -1.000
   4   3s1/2  1/2  -1   3      -4.48421339        29935.050     1.000
                                                     -7.081     0.000

   4   3p3/2 -3/2  -2  14      -2.38421697        -4284.863    -1.000
   4   3p3/2 -1/2  -2   4      -2.38179845        -1549.760    -0.250
   4   3p1/2 -1/2   1   5      -2.45649399        -7439.211     0.250
   4   3p3/2  1/2  -2   4      -2.37952783         1334.188     0.409
   4   3p1/2  1/2   1   4      -2.45877480         7656.373    -0.409
   4   3p3/2  3/2  -2   3      -2.37738093         4283.269     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.947
                                      (S)             9.993
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000844

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520568      -345275.703    -0.997
   5   1s1/2  1/2  -1   2    -109.41521279       345275.726     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169906       -23352.210    -1.000
   5   2s1/2  1/2  -1   2      -6.77170136        23352.241     1.000
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266017        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266071        -1182.449    -0.333
   5   2p1/2 -1/2   1   5      -4.01501906        -6011.313     0.333
   5   2p3/2  1/2  -2   3      -3.98266125         1182.549     0.333
   5   2p1/2  1/2   1   3      -4.01501850         6011.207    -0.333
   5   2p3/2  3/2  -2   2      -3.98266179         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994119     -1761353.492    -0.992
   6   1s1/2  1/2  -1   2    -355.64992652      1761353.557     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293116      -154128.484    -0.999
   6   2s1/2  1/2  -1   2     -38.16288829       154128.646     0.999
                                                      0.163    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553077       -25845.802    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551744        -8615.955    -0.333
   6   2p1/2 -1/2   1   5     -31.71849195       -45066.266     0.332
   6   2p3/2  1/2  -2   3     -31.29550410         8614.588     0.333
   6   2p1/2  1/2   1   3     -31.71850516        45067.607    -0.332
   6   2p3/2  3/2  -2   2     -31.29549077        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338266       -21260.912    -1.000
   6   3s1/2  1/2  -1   3      -3.39324379        21260.997     1.000
                                                      0.085    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937817        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65932887         -994.407    -0.331
   6   3p1/2 -1/2   1   5      -1.70756256        -5200.207     0.330
   6   3p3/2  1/2  -2   3      -1.65927968          989.306     0.336
   6   3p1/2  1/2   1   3      -1.70761156         5205.268    -0.336
   6   3p3/2  3/2  -2   3      -1.65923058         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000269

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748376     -2023733.643    -0.991
   7   1s1/2  1/2  -1   2    -392.05747462      2023733.619     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01324970      -180159.502    -0.998
   7   2s1/2  1/2  -1   3     -43.01376210       180156.628     0.998
                                                     -2.874     0.000

   7   2p3/2 -3/2  -2   9     -35.61728546       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741828       -10085.513    -0.333
   7   2p1/2 -1/2   1   5     -36.13783885       -53019.435     0.332
   7   2p3/2  1/2  -2   3     -35.61755116        10098.471     0.332
   7   2p1/2  1/2   1   3     -36.13770884        53006.973    -0.331
   7   2p3/2  3/2  -2   3     -35.61768411        30275.710     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95512563       -25416.886    -1.000
   7   3s1/2  1/2  -1   3      -3.95643924        25417.889     1.000
                                                      1.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03615480        -3606.261    -1.000
   7   3p3/2 -1/2  -2   4      -2.03657455        -1181.743    -0.351
   7   3p1/2 -1/2   1   5      -2.09858869        -6354.802     0.351
   7   3p3/2  1/2  -2   3      -2.03700008         1223.786     0.315
   7   3p1/2  1/2   1   3      -2.09816161         6312.510    -0.314
   7   3p3/2  3/2  -2   3      -2.03743164         3606.512     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.885
                                      (S)            -1.895
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000239

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22090716     -2312163.331    -0.990
   8   1s1/2  1/2  -1   2    -430.22094913      2312161.943     0.990
                                                     -1.388     0.000

   8   2s1/2 -1/2  -1   7     -48.06098705      -209134.024    -0.998
   8   2s1/2  1/2  -1   3     -48.06948287       209086.736     0.998
                                                    -47.288     0.000

   8   2p3/2 -3/2  -2   9     -40.11660634       -35190.854    -0.998
   8   2p3/2 -1/2  -2   4     -40.11880966       -11627.255    -0.342
   8   2p1/2 -1/2   1   5     -40.75463347       -61981.323     0.341
   8   2p3/2  1/2  -2   3     -40.12102800        11833.843     0.323
   8   2p1/2  1/2   1   3     -40.75246422        61782.842    -0.322
   8   2p3/2  3/2  -2   3     -40.12326167        35182.867     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49334701       -29943.438    -1.000
   8   3s1/2  1/2  -1   3      -4.51326242        29964.021     1.000
                                                     20.583    -0.000

   8   3p3/2 -3/2  -2  14      -2.38588630        -4285.855    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134543        -1226.504    -0.528
   8   3p1/2 -1/2   1   5      -2.47658658        -7773.914     0.527
   8   3p3/2  1/2  -2   4      -2.39761956         1848.969     0.085
   8   3p1/2  1/2   1   4      -2.47028279         7146.793    -0.085
   8   3p3/2  3/2  -2   3      -2.40523964         4290.511     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.971
                                      (S)           -28.093
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001775


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340523190
                  INT       -0.0340523190     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002493469
                  INT       -0.0002493469     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088428
                  INT        0.0000088428     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123029447
                  INT       -0.0123029447     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023521305
                  INT       -0.0023521305     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001115534
                  INT       -0.0001115534     RAT   1.0000000000
 IT   3  charge   DNS        0.0100538017
                  INT        0.0100538017     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055488401
                  INT       -0.0055488401     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000934365
                  INT        0.0000934365     RAT   1.0000000000
 IT   4  charge   DNS        0.0164279889
                  INT        0.0164279889     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047789727
                  INT       -0.0047789727     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000178928
                  INT       -0.0000178928     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338636705
                  INT       -0.0338636705     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004217843
                  INT       -0.0004217843     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020292
                  INT        0.0000020292     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560657605
                  INT       -0.0560657605     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013926040
                  INT       -0.0013926040     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000073021
                  INT        0.0000073021     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556542547
                  INT       -0.0556542547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003836694
                  INT       -0.0003836694     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001361044
                  INT       -0.0001361044     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440150025
                  INT       -0.0440150025     RAT   1.0000000000
 IT   8  spin     DNS        0.0072610181
                  INT        0.0072610181     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007417762
                  INT       -0.0007417762     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000167580
 <SCF>:     TOTDOSEF    27.3332574991  TOTDOSEFX   27.3332574991

 <CHRDNS>:  TOTNOS       9.0000167580  DQ           0.0000167580
 <CHRDNS>:  TOTDOS      27.3332574991  TOTDOSX     27.3332574991


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001676 els.
 E_F CORRECTION     -0.00000061
 NEW FERMI ENERGY    0.70086975


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0029  -0.0007  -0.00000  0.00000    -2.05 s      0.01
  p    1.3755   1.5323    0.0389  -0.0012   0.00060 -0.00003    -0.00 ns     0.00
  d    1.3446   0.3159    0.0608   0.0012  -0.00135 -0.00001    -0.01 cor    0.01
  f    0.3600   0.0596    0.0133   0.0009  -0.00023  0.00002   -0.01
 sum   3.1795   2.9604    0.1159   0.0001  -0.00098 -0.00002    -2.08 v+c   -2.08
 E_band         1.28622011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0025  -0.0007  -0.00000  0.00000    -3.72 s      1.83
  p    2.3269   0.6544   -0.0074  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5405   2.6100   -1.0986  -0.0195   0.05952 -0.00037    -0.02 cor    1.82
  f    0.3588   0.0666    0.0125   0.0008  -0.00008  0.00002   -0.01
 sum  20.3556   3.8943   -1.0910  -0.0207   0.05933 -0.00040    -3.81 v+c   -1.99
 E_band         2.23374837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0027  -0.0012  -0.00000  0.00000    -6.68 s      6.12
  p    2.1431   0.7210    0.0071  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   16.0036   3.5947   -0.3461  -0.0642   0.01635  0.00092     0.47 cor    6.09
  f    0.3474   0.0633    0.0123   0.0007  -0.00010  0.00002   -0.01
 sum  18.6191   4.9860   -0.3239  -0.0668   0.01629  0.00090    -6.25 v+c   -0.15
 E_band         2.88157270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0028  -0.0015  -0.00000  0.00000    -8.87 s      9.99
  p    2.0738   0.7643    0.0131  -0.0026   0.00009 -0.00004    -0.01 ns    -0.05
  d   13.6330   4.5968    0.3354  -0.1017  -0.01268  0.00087     0.75 cor    9.95
  f    0.3356   0.0605    0.0120   0.0007  -0.00010  0.00002   -0.01
 sum  16.1666   6.0629    0.3633  -0.1052  -0.01269  0.00085    -8.14 v+c    1.80
 E_band         3.50837690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0134   0.0004  -0.00000 -0.00000     1.50 s      0.05
  p    1.3078   1.5378    0.0372  -0.0005  -0.00055  0.00001     0.01 ns     0.00
  d    1.7669   0.3787   -0.0124  -0.0022   0.00139 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0004  -0.0006   0.00007 -0.00001    0.01
 sum   3.6145   3.0176    0.0385  -0.0028   0.00091 -0.00000     1.53 v+c    1.58
 E_band         1.25940842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0102  -0.0002  -0.00000  0.00000    -0.85 s      0.31
  p    1.6889   0.7342    0.0233  -0.0018  -0.00077  0.00001     0.03 ns    -0.00
  d   10.6941   2.5892    0.3815  -0.0030  -0.01839  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9036   3.9425    0.4162  -0.0056  -0.01909  0.00004    -0.80 v+c   -0.49
 E_band         2.15488236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0105   0.0001  -0.00000 -0.00000     0.85 s     -1.89
  p    1.6169   0.7912    0.0260  -0.0013  -0.00076  0.00001     0.02 ns     0.01
  d   15.9106   3.5850    0.7239   0.0205  -0.02635 -0.00073    -0.28 cor   -1.89
  f    0.3111   0.0663    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0393   5.0325    0.7615   0.0187  -0.02705 -0.00073     0.59 v+c   -1.29
 E_band         2.79607720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0108   0.0027  -0.00000 -0.00000    15.83 s    -28.09
  p    1.6093   0.8218    0.0238   0.0026  -0.00072 -0.00002    -0.06 ns     0.12
  d   21.5461   4.6089    1.3978   0.2852   0.08047 -0.00453    -2.96 cor  -27.97
  f    0.2987   0.0633    0.0012  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6614   6.1123    1.4336   0.2901   0.07982 -0.00456    12.81 v+c  -15.16
 E_band         3.44795531 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3333   9.0000             0.0254           -0.00085
 E_band         4.87959339 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960419169821868     
 <SCF>:   QEL    21.894273781987927     
 <SCF>:   QEL    22.985991810471411     
 <SCF>:   QEL    24.062928992089461     
 <SCF>:   QEL    13.017575040466038     
 <SCF>:   QEL    21.942469434920842     
 <SCF>:   QEL    23.032510044559569     
 <SCF>:   QEL    24.112330882318226     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00959   0.00671
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00959   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00671
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00671
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00671

     total energy       -3090.30456340

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  2.6569D-05     B =  3.2881D-05
     rms-error for type  2:  V =  2.0604D-05     B =  9.1884D-05
     rms-error for type  3:  V =  3.6323D-05     B =  2.4931D-04
     rms-error for type  4:  V =  5.2369D-05     B =  2.7203D-04
     rms-error for type  5:  V =  1.5623D-05     B =  4.6591D-05
     rms-error for type  6:  V =  9.2458D-06     B =  5.3042D-05
     rms-error for type  7:  V =  7.3436D-06     B =  1.1704D-04
     rms-error for type  8:  V =  3.3096D-05     B =  5.8965D-04
     iter.  64     average:  V =  5.2369D-05     B =  5.8965D-04

     execution time for last iteration        14.175 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  64 ERR 0.524E-04 0.590E-03 EF  0.70087 -0.00000 D  27.333 M   0.0254  -0.0008
     ETOT      -3090.30456340    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386287     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126735     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682609
          Ti     2  22   2  p  3/2     -31.259608     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026907     2     2    core     -
          V      3  23   2  s  1/2     -42.982238     2     4    core     -
          V      3  23   2  p  1/2     -36.106599
          V      3  23   2  p  3/2     -35.586307     6    10    core     -
          V      3  23   3  s  1/2      -3.929453     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202374     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047987     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736181
          Cr     4  24   2  p  3/2     -40.102591     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457503
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415210     2     2    core     -
          Al     5  13   2  s  1/2      -6.771701     2     4    core     -
          Al     5  13   2  p  1/2      -4.015020
          Al     5  13   2  p  3/2      -3.982662     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649934     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718501
          Ti     6  22   2  p  3/2     -31.295513     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057478     2     2    core     -
          V      7  23   2  s  1/2     -43.013508     2     4    core     -
          V      7  23   2  p  1/2     -36.137775
          V      7  23   2  p  3/2     -35.617486     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220960     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065276     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753574
          Cr     8  24   2  p  3/2     -40.119974     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503333     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472380
          Cr     8  24   3  p  3/2      -2.395588     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629925      -345271.194    -0.997
   1   1s1/2  1/2  -1   2    -109.38627569       345271.212     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045062       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75042502        23336.109     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119289        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118281        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99349273        -6003.872     0.332
   1   2p3/2  1/2  -2   3      -3.96117273         1180.292     0.334
   1   2p1/2  1/2   1   3      -3.99350281         6005.719    -0.334
   1   2p3/2  3/2  -2   3      -3.96116267         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634833     -1761355.626    -0.992
   2   1s1/2  1/2  -1   2    -355.61633705      1761355.686     0.992
                                                      0.060    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692220      -154129.018    -0.999
   2   2s1/2  1/2  -1   3     -38.12654794       154131.010     0.999
                                                      1.992    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975747       -25846.343    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965745        -8620.626    -0.332
   2   2p1/2 -1/2   1   5     -31.68256016       -45063.228     0.331
   2   2p3/2  1/2  -2   3     -31.25955747         8610.392     0.333
   2   2p1/2  1/2   1   3     -31.68265825        45073.122    -0.333
   2   2p3/2  3/2  -2   3     -31.25945754        25846.680     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527879       -21218.368    -1.000
   2   3s1/2  1/2  -1   3      -3.36418322        21218.075     1.000
                                                     -0.293     0.000

   2   3p3/2 -3/2  -2  14      -1.63350688        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314036        -1007.915    -0.313
   2   3p1/2 -1/2   1   5      -1.68086991        -5166.447     0.313
   2   3p3/2  1/2  -2   3      -1.63277940          970.394     0.353
   2   3p1/2  1/2   1   3      -1.68123140         5204.036    -0.353
   2   3p3/2  3/2  -2   3      -1.63242375         2965.582     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.745
                                      (S)             1.758
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000868

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691435     -2023733.110    -0.991
   3   1s1/2  1/2  -1   2    -392.02689906      2023733.333     0.991
                                                      0.223    -0.000

   3   2s1/2 -1/2  -1   7     -42.98298151      -180153.875    -0.998
   3   2s1/2  1/2  -1   3     -42.98149371       180162.022     0.998
                                                      8.147    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689407       -30275.420    -0.998
   3   2p3/2 -1/2  -2   3     -35.58650209       -10111.186    -0.331
   3   2p1/2 -1/2   1   5     -36.10640835       -52995.048     0.330
   3   2p3/2  1/2  -2   3     -35.58611069        10073.013     0.335
   3   2p1/2  1/2   1   3     -36.10679168        53031.824    -0.334
   3   2p3/2  3/2  -2   3     -35.58571986        30276.798     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93138930       -25386.765    -1.000
   3   3s1/2  1/2  -1   3      -3.92751719        25384.262     1.000
                                                     -2.502     0.000

   3   3p3/2 -3/2  -2  14      -2.01389852        -3598.886    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258155        -1267.670    -0.277
   3   3p1/2 -1/2   1   5      -2.07283780        -6252.619     0.276
   3   3p3/2  1/2  -2   4      -2.01131992         1142.611     0.386
   3   3p1/2  1/2   1   4      -2.07410314         6378.250    -0.386
   3   3p3/2  3/2  -2   3      -2.01010719         3598.300     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.835
                                      (S)             5.868
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001179

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238769     -2312158.717    -0.990
   4   1s1/2  1/2  -1   2    -430.20235960      2312159.211     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.04941548      -209100.770    -0.998
   4   2s1/2  1/2  -1   3     -48.04655914       209116.602     0.998
                                                     15.833    -0.000

   4   2p3/2 -3/2  -2   9     -40.10371197       -35185.080    -0.998
   4   2p3/2 -1/2  -2   3     -40.10296275       -11763.791    -0.330
   4   2p1/2 -1/2   1   5     -40.73581723       -61849.264     0.328
   4   2p3/2  1/2  -2   3     -40.10221525        11694.182     0.336
   4   2p1/2  1/2   1   3     -40.73654832        61916.160    -0.335
   4   2p3/2  3/2  -2   3     -40.10146948        35187.753     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49109218       -29941.987    -1.000
   4   3s1/2  1/2  -1   3      -4.48437130        29935.219     1.000
                                                     -6.768     0.000

   4   3p3/2 -3/2  -2  14      -2.38407169        -4284.831    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176478        -1543.838    -0.254
   4   3p1/2 -1/2   1   5      -2.45653592        -7445.174     0.254
   4   3p3/2  1/2  -2   4      -2.37959267         1337.737     0.406
   4   3p1/2  1/2   1   4      -2.45871778         7652.795    -0.406
   4   3p3/2  3/2  -2   3      -2.37753419         4283.307     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.515
                                      (S)             9.558
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000808

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520650      -345275.701    -0.997
   5   1s1/2  1/2  -1   2    -109.41521318       345275.723     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170038       -23352.211    -1.000
   5   2s1/2  1/2  -1   2      -6.77170242        23352.242     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266159        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266204        -1182.457    -0.333
   5   2p1/2 -1/2   1   5      -4.01502031        -6011.305     0.333
   5   2p3/2  1/2  -2   3      -3.98266249         1182.541     0.333
   5   2p1/2  1/2   1   3      -4.01501983         6011.215    -0.333
   5   2p3/2  3/2  -2   2      -3.98266294         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994066     -1761353.489    -0.992
   6   1s1/2  1/2  -1   2    -355.64992658      1761353.552     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293371      -154128.477    -0.999
   6   2s1/2  1/2  -1   2     -38.16289078       154128.643     0.999
                                                      0.166    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553291       -25845.800    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551964        -8615.951    -0.333
   6   2p1/2 -1/2   1   5     -31.71849420       -45066.267     0.332
   6   2p3/2  1/2  -2   3     -31.29550637         8614.591     0.333
   6   2p1/2  1/2   1   3     -31.71850734        45067.602    -0.332
   6   2p3/2  3/2  -2   2     -31.29549310        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338601       -21260.916    -1.000
   6   3s1/2  1/2  -1   3      -3.39324741        21260.996     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938124        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933217         -994.396    -0.331
   6   3p1/2 -1/2   1   5      -1.70756609        -5200.218     0.330
   6   3p3/2  1/2  -2   3      -1.65928320          989.318     0.336
   6   3p1/2  1/2   1   3      -1.70761486         5205.258    -0.336
   6   3p3/2  3/2  -2   3      -1.65923433         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.307
                                      (S)             0.309
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000262

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748215     -2023733.637    -0.991
   7   1s1/2  1/2  -1   2    -392.05747335      2023733.614     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01326495      -180159.420    -0.998
   7   2s1/2  1/2  -1   3     -43.01375088       180156.694     0.998
                                                     -2.726     0.000

   7   2p3/2 -3/2  -2   9     -35.61729740       -30276.184    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742334       -10085.847    -0.333
   7   2p1/2 -1/2   1   5     -36.13783706       -53019.110     0.332
   7   2p3/2  1/2  -2   3     -35.61754935        10098.134     0.332
   7   2p1/2  1/2   1   3     -36.13771379        53007.293    -0.331
   7   2p3/2  3/2  -2   3     -35.61767541        30275.721     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95516424       -25416.910    -1.000
   7   3s1/2  1/2  -1   3      -3.95640985        25417.863     1.000
                                                      0.953    -0.000

   7   3p3/2 -3/2  -2  14      -2.03619249        -3606.267    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659077        -1182.768    -0.351
   7   3p1/2 -1/2   1   5      -2.09858162        -6353.769     0.350
   7   3p3/2  1/2  -2   3      -2.03699425         1222.631     0.316
   7   3p1/2  1/2   1   3      -2.09817667         6313.670    -0.315
   7   3p3/2  3/2  -2   3      -2.03740314         3606.506     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.787
                                      (S)            -1.796
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22093997     -2312163.290    -0.990
   8   1s1/2  1/2  -1   2    -430.22098038      2312161.954     0.990
                                                     -1.336     0.000

   8   2s1/2 -1/2  -1   7     -48.06118753      -209133.125    -0.998
   8   2s1/2  1/2  -1   3     -48.06936467       209087.610     0.998
                                                    -45.514     0.000

   8   2p3/2 -3/2  -2   9     -40.11677136       -35190.701    -0.998
   8   2p3/2 -1/2  -2   4     -40.11889259       -11631.011    -0.341
   8   2p1/2 -1/2   1   5     -40.75463182       -61977.712     0.340
   8   2p3/2  1/2  -2   3     -40.12102773        11829.849     0.324
   8   2p1/2  1/2   1   3     -40.75254392        61786.676    -0.323
   8   2p3/2  3/2  -2   3     -40.12317706        35183.014     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.49374875       -29943.903    -1.000
   8   3s1/2  1/2  -1   3      -4.51291679        29963.716     1.000
                                                     19.813    -0.000

   8   3p3/2 -3/2  -2  14      -2.38627531        -4285.960    -1.000
   8   3p3/2 -1/2  -2   4      -2.39156197        -1230.914    -0.521
   8   3p1/2 -1/2   1   5      -2.47642148        -7769.452     0.521
   8   3p3/2  1/2  -2   4      -2.39761278         1829.122     0.095
   8   3p1/2  1/2   1   4      -2.47034213         7166.763    -0.095
   8   3p3/2  3/2  -2   3      -2.40490231         4290.442     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.920
                                      (S)           -27.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001714


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340579655
                  INT       -0.0340579655     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002405804
                  INT       -0.0002405804     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085383
                  INT        0.0000085383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122751234
                  INT       -0.0122751234     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022647969
                  INT       -0.0022647969     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001077470
                  INT       -0.0001077470     RAT   1.0000000000
 IT   3  charge   DNS        0.0100547576
                  INT        0.0100547576     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053349714
                  INT       -0.0053349714     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000894650
                  INT        0.0000894650     RAT   1.0000000000
 IT   4  charge   DNS        0.0164292226
                  INT        0.0164292226     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045979155
                  INT       -0.0045979155     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000171097
                  INT       -0.0000171097     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338655068
                  INT       -0.0338655068     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004062620
                  INT       -0.0004062620     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019388
                  INT        0.0000019388     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560752598
                  INT       -0.0560752598     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013428147
                  INT       -0.0013428147     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000068652
                  INT        0.0000068652     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556769685
                  INT       -0.0556769685     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003783659
                  INT       -0.0003783659     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001308753
                  INT       -0.0001308753     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441047080
                  INT       -0.0441047080     RAT   1.0000000000
 IT   8  spin     DNS        0.0069778274
                  INT        0.0069778274     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007157136
                  INT       -0.0007157136     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000173675
 <SCF>:     TOTDOSEF    27.3302479218  TOTDOSEFX   27.3302479218

 <CHRDNS>:  TOTNOS       9.0000173675  DQ           0.0000173675
 <CHRDNS>:  TOTDOS      27.3302479218  TOTDOSX     27.3302479218


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001737 els.
 E_F CORRECTION     -0.00000064
 NEW FERMI ENERGY    0.70086912


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.97 s      0.01
  p    1.3752   1.5323    0.0373  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0585   0.0012  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0128   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1114   0.0001  -0.00095 -0.00002    -2.00 v+c   -2.00
 E_band         1.28620805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.58 s      1.76
  p    2.3262   0.6544   -0.0073  -0.0013  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5340   2.6100   -1.0565  -0.0187   0.05729 -0.00036    -0.02 cor    1.74
  f    0.3588   0.0666    0.0120   0.0007  -0.00008  0.00002   -0.01
 sum  20.3483   3.8943   -1.0493  -0.0199   0.05711 -0.00039    -3.67 v+c   -1.92
 E_band         2.23375472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.42 s      5.87
  p    2.1424   0.7210    0.0067  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9987   3.5947   -0.3334  -0.0616   0.01585  0.00088     0.46 cor    5.84
  f    0.3474   0.0633    0.0118   0.0007  -0.00009  0.00002   -0.01
 sum  18.6134   4.9860   -0.3123  -0.0641   0.01580  0.00086    -6.00 v+c   -0.16
 E_band         2.88156378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.51 s      9.56
  p    2.0731   0.7643    0.0124  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6299   4.5968    0.3208  -0.0974  -0.01201  0.00083     0.72 cor    9.51
  f    0.3356   0.0605    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  16.1628   6.0629    0.3474  -0.1007  -0.01201  0.00081    -7.81 v+c    1.71
 E_band         3.50837843 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.43 s      0.05
  p    1.3075   1.5378    0.0357  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0120  -0.0021   0.00132 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6138   3.0176    0.0369  -0.0027   0.00086 -0.00000     1.46 v+c    1.52
 E_band         1.25940096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.83 s      0.31
  p    1.6885   0.7342    0.0223  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6922   2.5892    0.3662  -0.0029  -0.01770  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9011   3.9425    0.3994  -0.0054  -0.01837  0.00004    -0.78 v+c   -0.47
 E_band         2.15487151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0101   0.0001  -0.00000 -0.00000     0.79 s     -1.80
  p    1.6164   0.7912    0.0249  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9085   3.5850    0.6952   0.0194  -0.02538 -0.00070    -0.27 cor   -1.79
  f    0.3111   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0365   5.0325    0.7312   0.0178  -0.02605 -0.00070     0.55 v+c   -1.24
 E_band         2.79605970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.22 s    -27.04
  p    1.6089   0.8218    0.0228   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5541   4.6089    1.3468   0.2745   0.07732 -0.00437    -2.85 cor  -26.92
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6688   6.1123    1.3811   0.2792   0.07669 -0.00439    12.32 v+c  -14.60
 E_band         3.44800642 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3302   9.0000             0.0245           -0.00082
 E_band         4.87958786 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960413240965533     
 <SCF>:   QEL    21.894276438611087     
 <SCF>:   QEL    22.985989936947941     
 <SCF>:   QEL    24.062930805641816     
 <SCF>:   QEL    13.017571720319236     
 <SCF>:   QEL    21.942467430860507     
 <SCF>:   QEL    23.032509229964365     
 <SCF>:   QEL    24.112347669617808     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01757   0.01757  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456281

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751034
 *******************************************************************************

     rms-error for type  1:  V =  4.1710D-05     B =  3.5742D-05
     rms-error for type  2:  V =  2.5757D-05     B =  9.5334D-05
     rms-error for type  3:  V =  2.1115D-05     B =  2.5713D-04
     rms-error for type  4:  V =  5.2660D-05     B =  2.8008D-04
     rms-error for type  5:  V =  3.4329D-05     B =  4.4817D-05
     rms-error for type  6:  V =  1.0975D-05     B =  4.5228D-05
     rms-error for type  7:  V =  3.6892D-05     B =  1.2090D-04
     rms-error for type  8:  V =  5.5732D-05     B =  5.6648D-04
     iter.  65     average:  V =  5.5732D-05     B =  5.6648D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  65 ERR 0.557E-04 0.566E-03 EF  0.70087 -0.00000 D  27.330 M   0.0245  -0.0008
     ETOT      -3090.30456281    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750446     2     4    core     -
          Al     1  13   2  p  1/2      -3.993506
          Al     1  13   2  p  3/2      -3.961186     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616335     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126729     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682603
          Ti     2  22   2  p  3/2     -31.259601     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364721     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681034
          Ti     2  22   3  p  3/2      -1.632954     6    18    core     -

          V      3  23   1  s  1/2    -392.026912     2     2    core     -
          V      3  23   2  s  1/2     -42.982249     2     4    core     -
          V      3  23   2  p  1/2     -36.106610
          V      3  23   2  p  3/2     -35.586317     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073427
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202368     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047996     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736188
          Cr     4  24   2  p  3/2     -40.102598     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487743     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457513
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649932     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718507
          Ti     6  22   2  p  3/2     -31.295519     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393326     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707599
          Ti     6  22   3  p  3/2      -1.659317     6    18    core     -

          V      7  23   1  s  1/2    -392.057475     2     2    core     -
          V      7  23   2  s  1/2     -43.013514     2     4    core     -
          V      7  23   2  p  1/2     -36.137781
          V      7  23   2  p  3/2     -35.617492     6    10    core     -
          V      7  23   3  s  1/2      -3.955799     2    12    core     -
          V      7  23   3  p  1/2      -2.098386
          V      7  23   3  p  3/2      -2.036810     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221035     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065377     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753672
          Cr     8  24   2  p  3/2     -40.120073     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503404     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472446
          Cr     8  24   3  p  3/2      -2.395654     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630435      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38628294       345271.205     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045720       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75043389        23336.111     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96119945        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119026        -1182.058    -0.332
   1   2p1/2 -1/2   1   5      -3.99350107        -6003.954     0.332
   1   2p3/2  1/2  -2   3      -3.96118107         1180.373     0.334
   1   2p1/2  1/2   1   3      -3.99351026         6005.637    -0.334
   1   2p3/2  3/2  -2   3      -3.96117189         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61633979     -1761355.626    -0.992
   2   1s1/2  1/2  -1   2    -355.61632944      1761355.679     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689611      -154129.123    -0.999
   2   2s1/2  1/2  -1   3     -38.12656150       154130.903     0.999
                                                      1.779    -0.000

   2   2p3/2 -3/2  -2  10     -31.25973522       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964577        -8620.085    -0.332
   2   2p1/2 -1/2   1   5     -31.68255891       -45063.751     0.331
   2   2p3/2  1/2  -2   3     -31.25955635         8610.931     0.333
   2   2p1/2  1/2   1   3     -31.68264665        45072.600    -0.332
   2   2p3/2  3/2  -2   3     -31.25946697        25846.662     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36521026       -21218.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36423078        21218.109     1.000
                                                     -0.261     0.000

   2   3p3/2 -3/2  -2  14      -1.63343852        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311133        -1005.806    -0.315
   2   3p1/2 -1/2   1   5      -1.68087698        -5168.567     0.315
   2   3p3/2  1/2  -2   3      -1.63278857          972.259     0.351
   2   3p1/2  1/2   1   3      -1.68120022         5202.174    -0.351
   2   3p3/2  3/2  -2   3      -1.63247006         2965.590     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.561
                                      (S)             1.573
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000778

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691903     -2023733.113    -0.991
   3   1s1/2  1/2  -1   2    -392.02690510      2023733.312     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98290849      -180154.327    -0.998
   3   2s1/2  1/2  -1   3     -42.98158897       180161.550     0.998
                                                      7.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.58683824       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649061       -10109.015    -0.331
   3   2p1/2 -1/2   1   5     -36.10644034       -52997.134     0.330
   3   2p3/2  1/2  -2   3     -35.58614343        10075.155     0.334
   3   2p1/2  1/2   1   3     -36.10678036        53029.756    -0.334
   3   2p3/2  3/2  -2   3     -35.58579670        30276.718     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93117962       -25386.645    -1.000
   3   3s1/2  1/2  -1   3      -3.92774526        25384.430     1.000
                                                     -2.215     0.000

   3   3p3/2 -3/2  -2  14      -2.01369267        -3598.858    -1.000
   3   3p3/2 -1/2  -2   4      -2.01252994        -1259.393    -0.283
   3   3p1/2 -1/2   1   5      -2.07290643        -6260.939     0.283
   3   3p3/2  1/2  -2   4      -2.01141047         1148.503     0.381
   3   3p1/2  1/2   1   4      -2.07402919         6372.336    -0.380
   3   3p3/2  3/2  -2   3      -2.01032976         3598.339     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.178
                                      (S)             5.207
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001047

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238014     -2312158.726    -0.990
   4   1s1/2  1/2  -1   2    -430.20235504      2312159.162     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.04925594      -209101.671    -0.998
   4   2s1/2  1/2  -1   3     -48.04673586       209115.638     0.998
                                                     13.966    -0.000

   4   2p3/2 -3/2  -2   9     -40.10358687       -35185.231    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292599       -11759.653    -0.330
   4   2p1/2 -1/2   1   5     -40.73586655       -61853.227     0.329
   4   2p3/2  1/2  -2   3     -40.10226645        11698.235     0.335
   4   2p1/2  1/2   1   3     -40.73651162        61912.252    -0.334
   4   2p3/2  3/2  -2   3     -40.10160825        35187.588     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49070807       -29941.614    -1.000
   4   3s1/2  1/2  -1   3      -4.48477755        29935.652     1.000
                                                     -5.962     0.000

   4   3p3/2 -3/2  -2  14      -2.38369755        -4284.747    -1.000
   4   3p3/2 -1/2  -2   4      -2.38167536        -1528.852    -0.264
   4   3p1/2 -1/2   1   5      -2.45664620        -7460.265     0.264
   4   3p3/2  1/2  -2   4      -2.37975719         1347.097     0.398
   4   3p1/2  1/2   1   4      -2.45857295         7643.358    -0.397
   4   3p3/2  3/2  -2   3      -2.37792850         4283.405     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.402
                                      (S)             8.441
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000715

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521155      -345275.696    -0.997
   5   1s1/2  1/2  -1   2    -109.41521714       345275.716     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170582       -23352.215    -1.000
   5   2s1/2  1/2  -1   2      -6.77170719        23352.242     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266732        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266753        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01502557        -6011.284     0.333
   5   2p3/2  1/2  -2   3      -3.98266775         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01502533         6011.238    -0.333
   5   2p3/2  3/2  -2   2      -3.98266796         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993873     -1761353.480    -0.992
   6   1s1/2  1/2  -1   2    -355.64992617      1761353.537     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294039      -154128.458    -0.999
   6   2s1/2  1/2  -1   2     -38.16289735       154128.633     0.999
                                                      0.174    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553844       -25845.796    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552535        -8615.941    -0.333
   6   2p1/2 -1/2   1   5     -31.71850004       -45066.272     0.332
   6   2p3/2  1/2  -2   3     -31.29551227         8614.599     0.333
   6   2p1/2  1/2   1   3     -31.71851299        45067.586    -0.332
   6   2p3/2  3/2  -2   2     -31.29549918        25845.824     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339472       -21260.926    -1.000
   6   3s1/2  1/2  -1   3      -3.39325705        21260.994     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938923        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934082         -994.362    -0.331
   6   3p1/2 -1/2   1   5      -1.70757538        -5200.251     0.330
   6   3p3/2  1/2  -2   3      -1.65929250          989.351     0.336
   6   3p1/2  1/2   1   3      -1.70762354         5205.229    -0.336
   6   3p3/2  3/2  -2   3      -1.65924427         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.297
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747892     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05747099      2023733.603     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01330563      -180159.209    -0.998
   7   2s1/2  1/2  -1   3     -43.01372310       180156.866     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61732950       -30276.148    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743766       -10086.712    -0.333
   7   2p1/2 -1/2   1   5     -36.13783365       -53018.269     0.332
   7   2p3/2  1/2  -2   3     -35.61754586        10097.263     0.332
   7   2p1/2  1/2   1   3     -36.13772780        53008.122    -0.331
   7   2p3/2  3/2  -2   3     -35.61765411        30275.749     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95526426       -25416.976    -1.000
   7   3s1/2  1/2  -1   3      -3.95633391        25417.797     1.000
                                                      0.821    -0.000

   7   3p3/2 -3/2  -2  14      -2.03629006        -3606.283    -1.000
   7   3p3/2 -1/2  -2   4      -2.03663262        -1185.439    -0.348
   7   3p1/2 -1/2   1   5      -2.09856351        -6351.083     0.348
   7   3p3/2  1/2  -2   3      -2.03697903         1219.661     0.318
   7   3p1/2  1/2   1   3      -2.09821583         6316.657    -0.318
   7   3p3/2  3/2  -2   3      -2.03732942         3606.490     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.532
                                      (S)            -1.540
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000191

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22101663     -2312163.181    -0.990
   8   1s1/2  1/2  -1   2    -430.22105301      2312161.979     0.990
                                                     -1.202     0.000

   8   2s1/2 -1/2  -1   7     -48.06169954      -209130.801    -0.998
   8   2s1/2  1/2  -1   3     -48.06905558       209089.858     0.998
                                                    -40.944     0.000

   8   2p3/2 -3/2  -2   9     -40.11719163       -35190.305    -0.998
   8   2p3/2 -1/2  -2   4     -40.11910113       -11640.709    -0.341
   8   2p1/2 -1/2   1   5     -40.75462278       -61968.384     0.340
   8   2p3/2  1/2  -2   3     -40.12102190        11819.581     0.325
   8   2p1/2  1/2   1   3     -40.75274451        61796.532    -0.324
   8   2p3/2  3/2  -2   3     -40.12295414        35183.390     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49478269       -29945.095    -1.000
   8   3s1/2  1/2  -1   3      -4.51202499        29962.923     1.000
                                                     17.828    -0.000

   8   3p3/2 -3/2  -2  14      -2.38727661        -4286.228    -1.000
   8   3p3/2 -1/2  -2   4      -2.39210833        -1243.275    -0.505
   8   3p1/2 -1/2   1   5      -2.47600553        -7756.955     0.505
   8   3p3/2  1/2  -2   4      -2.39757764         1779.379     0.121
   8   3p1/2  1/2   1   4      -2.47051054         7216.819    -0.121
   8   3p3/2  3/2  -2   3      -2.40403207         4290.261     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.212
                                      (S)           -24.318
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001552


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340720942
                  INT       -0.0340720942     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002177799
                  INT       -0.0002177799     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077378
                  INT        0.0000077378     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122071110
                  INT       -0.0122071110     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020383713
                  INT       -0.0020383713     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000978015
                  INT       -0.0000978015     RAT   1.0000000000
 IT   3  charge   DNS        0.0100557376
                  INT        0.0100557376     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047826632
                  INT       -0.0047826632     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000793107
                  INT        0.0000793107     RAT   1.0000000000
 IT   4  charge   DNS        0.0164290533
                  INT        0.0164290533     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041301240
                  INT       -0.0041301240     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000150239
                  INT       -0.0000150239     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338703068
                  INT       -0.0338703068     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003660247
                  INT       -0.0003660247     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016975
                  INT        0.0000016975     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560997793
                  INT       -0.0560997793     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012136115
                  INT       -0.0012136115     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057368
                  INT        0.0000057368     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557338471
                  INT       -0.0557338471     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003635318
                  INT       -0.0003635318     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001173082
                  INT       -0.0001173082     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443217460
                  INT       -0.0443217460     RAT   1.0000000000
 IT   8  spin     DNS        0.0062488282
                  INT        0.0062488282     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006475303
                  INT       -0.0006475303     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000633009
 <SCF>:     TOTDOSEF    27.3226414467  TOTDOSEFX   27.3226414467

 <CHRDNS>:  TOTNOS       9.0000633009  DQ           0.0000633009
 <CHRDNS>:  TOTDOS      27.3226414467  TOTDOSX     27.3226414467


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006330 els.
 E_F CORRECTION     -0.00000232
 NEW FERMI ENERGY    0.70086680


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0025  -0.0006  -0.00000  0.00000    -1.77 s      0.01
  p    1.3744   1.5323    0.0334  -0.0011   0.00052 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0525   0.0010  -0.00118 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0115   0.0007  -0.00020  0.00001   -0.01
 sum   3.1781   2.9604    0.0999   0.0001  -0.00085 -0.00001    -1.80 v+c   -1.79
 E_band         1.28617564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.23 s      1.57
  p    2.3243   0.6544   -0.0070  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5179   2.6100   -0.9475  -0.0168   0.05152 -0.00032    -0.02 cor    1.56
  f    0.3588   0.0666    0.0108   0.0006  -0.00007  0.00002   -0.01
 sum  20.3301   3.8943   -0.9415  -0.0179   0.05136 -0.00035    -3.31 v+c   -1.75
 E_band         2.23375144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0023  -0.0010  -0.00000  0.00000    -5.74 s      5.21
  p    2.1407   0.7210    0.0056  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9860   3.5947   -0.3007  -0.0549   0.01457  0.00079     0.41 cor    5.18
  f    0.3474   0.0633    0.0106   0.0006  -0.00008  0.00002   -0.01
 sum  18.5989   4.9860   -0.2821  -0.0572   0.01452  0.00076    -5.37 v+c   -0.19
 E_band         2.88153144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0024  -0.0013  -0.00000  0.00000    -7.57 s      8.44
  p    2.0715   0.7643    0.0108  -0.0022   0.00008 -0.00004    -0.01 ns    -0.04
  d   13.6217   4.5968    0.2831  -0.0864  -0.01028  0.00074     0.64 cor    8.40
  f    0.3357   0.0605    0.0103   0.0006  -0.00008  0.00002   -0.01
 sum  16.1529   6.0629    0.3067  -0.0894  -0.01028  0.00072    -6.95 v+c    1.45
 E_band         3.50836944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0116   0.0004  -0.00000 -0.00000     1.26 s      0.05
  p    1.3068   1.5378    0.0320  -0.0004  -0.00048  0.00001     0.01 ns     0.00
  d    1.7654   0.3787   -0.0110  -0.0019   0.00116 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00005 -0.00000    0.01
 sum   3.6119   3.0176    0.0327  -0.0025   0.00074 -0.00000     1.29 v+c    1.34
 E_band         1.25938141 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0088  -0.0002  -0.00000  0.00000    -0.77 s      0.30
  p    1.6872   0.7342    0.0196  -0.0016  -0.00066  0.00001     0.02 ns    -0.00
  d   10.6876   2.5892    0.3266  -0.0028  -0.01588  0.00003     0.02 cor    0.30
  f    0.3239   0.0693    0.0010  -0.0005   0.00005 -0.00001    0.01
 sum  12.8950   3.9425    0.3560  -0.0050  -0.01649  0.00003    -0.72 v+c   -0.43
 E_band         2.15484055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0091   0.0000  -0.00000 -0.00000     0.65 s     -1.54
  p    1.6153   0.7912    0.0220  -0.0011  -0.00066  0.00001     0.01 ns     0.01
  d   15.9034   3.5850    0.6209   0.0168  -0.02284 -0.00062    -0.23 cor   -1.53
  f    0.3109   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0300   5.0325    0.6528   0.0153  -0.02345 -0.00062     0.44 v+c   -1.10
 E_band         2.79601191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0093   0.0023  -0.00000 -0.00000    13.67 s    -24.32
  p    1.6077   0.8218    0.0201   0.0022  -0.00062 -0.00002    -0.05 ns     0.11
  d   21.5737   4.6090    1.2141   0.2469   0.06929 -0.00394    -2.57 cor  -24.21
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6871   6.1124    1.2445   0.2511   0.06872 -0.00396    11.06 v+c  -13.16
 E_band         3.44816181 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3226   9.0000             0.0221           -0.00074
 E_band         4.87956978 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960393213874903     
 <SCF>:   QEL    21.894256485487780     
 <SCF>:   QEL    22.985973778427621     
 <SCF>:   QEL    24.062921369697872     
 <SCF>:   QEL    13.017565246464670     
 <SCF>:   QEL    21.942457939525664     
 <SCF>:   QEL    23.032501472382915     
 <SCF>:   QEL    24.112449746831672     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961   0.00000    1  -0.00960   0.00673
       2   721  22  21.89426  -0.10574  -0.00000    1  -0.00960   0.00673
       3   721  23  22.98597  -0.01403  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06292   0.06292   0.00000    1  -0.00960   0.00673
       5   721  13  13.01757   0.01757   0.00000    2   0.00960  -0.00673
       6   721  22  21.94246  -0.05754   0.00000    2   0.00960  -0.00673
       7   721  23  23.03250   0.03250   0.00000    2   0.00960  -0.00673
       8   721  24  24.11245   0.11245   0.00000    2   0.00960  -0.00673

     total energy       -3090.30456141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.0879D-04     B =  4.3436D-05
     rms-error for type  2:  V =  3.1991D-04     B =  1.0315D-04
     rms-error for type  3:  V =  8.0514D-05     B =  2.7627D-04
     rms-error for type  4:  V =  9.8799D-05     B =  2.9866D-04
     rms-error for type  5:  V =  1.5548D-04     B =  4.0093D-05
     rms-error for type  6:  V =  1.4769D-04     B =  3.0491D-05
     rms-error for type  7:  V =  6.3749D-05     B =  1.3211D-04
     rms-error for type  8:  V =  5.5075D-04     B =  5.0363D-04
     iter.  66     average:  V =  5.5075D-04     B =  5.0363D-04

     execution time for last iteration        14.177 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  66 ERR 0.551E-03 0.504E-03 EF  0.70087 -0.00000 D  27.323 M   0.0221  -0.0007
     ETOT      -3090.30456141    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750445     2     4    core     -
          Al     1  13   2  p  1/2      -3.993505
          Al     1  13   2  p  3/2      -3.961185     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126733     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682608
          Ti     2  22   2  p  3/2     -31.259606     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364722     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681035
          Ti     2  22   3  p  3/2      -1.632955     6    18    core     -

          V      3  23   1  s  1/2    -392.026919     2     2    core     -
          V      3  23   2  s  1/2     -42.982251     2     4    core     -
          V      3  23   2  p  1/2     -36.106613
          V      3  23   2  p  3/2     -35.586320     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073427
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202377     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047999     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736191
          Cr     4  24   2  p  3/2     -40.102601     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487742     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457512
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771706     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718507
          Ti     6  22   2  p  3/2     -31.295519     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393325     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707599
          Ti     6  22   3  p  3/2      -1.659316     6    18    core     -

          V      7  23   1  s  1/2    -392.057478     2     2    core     -
          V      7  23   2  s  1/2     -43.013514     2     4    core     -
          V      7  23   2  p  1/2     -36.137781
          V      7  23   2  p  3/2     -35.617492     6    10    core     -
          V      7  23   3  s  1/2      -3.955798     2    12    core     -
          V      7  23   3  p  1/2      -2.098385
          V      7  23   3  p  3/2      -2.036809     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221039     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065375     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753670
          Cr     8  24   2  p  3/2     -40.120071     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503400     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472443
          Cr     8  24   3  p  3/2      -2.395651     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630430      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38628283       345271.206     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045657       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75043318        23336.112     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119886        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118965        -1182.061    -0.332
   1   2p1/2 -1/2   1   5      -3.99350044        -6003.951     0.332
   1   2p3/2  1/2  -2   3      -3.96118043         1180.371     0.334
   1   2p1/2  1/2   1   3      -3.99350965         6005.640    -0.334
   1   2p3/2  3/2  -2   3      -3.96117123         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634881     -1761355.632    -0.992
   2   1s1/2  1/2  -1   2    -355.61633843      1761355.686     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690134      -154129.127    -0.999
   2   2s1/2  1/2  -1   3     -38.12656466       154130.917     0.999
                                                      1.791    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974078       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965077        -8620.114    -0.332
   2   2p1/2 -1/2   1   5     -31.68256341       -45063.727     0.331
   2   2p3/2  1/2  -2   3     -31.25956081         8610.904     0.333
   2   2p1/2  1/2   1   3     -31.68265169        45072.630    -0.332
   2   2p3/2  3/2  -2   3     -31.25947088        25846.665     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36521430       -21218.374    -1.000
   2   3s1/2  1/2  -1   3      -3.36422874        21218.112     1.000
                                                     -0.262     0.000

   2   3p3/2 -3/2  -2  14      -1.63344247        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311322        -1005.916    -0.315
   2   3p1/2 -1/2   1   5      -1.68087699        -5168.457     0.315
   2   3p3/2  1/2  -2   3      -1.63278846          972.161     0.351
   2   3p1/2  1/2   1   3      -1.68120223         5202.274    -0.351
   2   3p3/2  3/2  -2   3      -1.63246800         2965.590     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.570
                                      (S)             1.583
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000783

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02692595     -2023733.119    -0.991
   3   1s1/2  1/2  -1   2    -392.02691196      2023733.319     0.991
                                                      0.200    -0.000

   3   2s1/2 -1/2  -1   7     -42.98291507      -180154.313    -0.998
   3   2s1/2  1/2  -1   3     -42.98158714       180161.582     0.998
                                                      7.269    -0.000

   3   2p3/2 -3/2  -2   9     -35.58684445       -30275.494    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649460       -10109.124    -0.331
   3   2p1/2 -1/2   1   5     -36.10644219       -52997.033     0.330
   3   2p3/2  1/2  -2   3     -35.58614521        10075.049     0.334
   3   2p1/2  1/2   1   3     -36.10678438        53029.863    -0.334
   3   2p3/2  3/2  -2   3     -35.58579627        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93119026       -25386.654    -1.000
   3   3s1/2  1/2  -1   3      -3.92773402        25384.425     1.000
                                                     -2.229     0.000

   3   3p3/2 -3/2  -2  14      -2.01370308        -3598.860    -1.000
   3   3p3/2 -1/2  -2   4      -2.01253268        -1259.803    -0.283
   3   3p1/2 -1/2   1   5      -2.07290311        -6260.528     0.283
   3   3p3/2  1/2  -2   4      -2.01140610         1148.205     0.381
   3   3p1/2  1/2   1   4      -2.07403299         6372.636    -0.381
   3   3p3/2  3/2  -2   3      -2.01031876         3598.338     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.211
                                      (S)             5.240
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001054

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238988     -2312158.734    -0.990
   4   1s1/2  1/2  -1   2    -430.20236464      2312159.173     0.990
                                                      0.439    -0.000

   4   2s1/2 -1/2  -1   7     -48.04926715      -209101.639    -0.998
   4   2s1/2  1/2  -1   3     -48.04673049       209115.697     0.998
                                                     14.059    -0.000

   4   2p3/2 -3/2  -2   9     -40.10359706       -35185.226    -0.998
   4   2p3/2 -1/2  -2   3     -40.10293182       -11759.858    -0.330
   4   2p1/2 -1/2   1   5     -40.73586820       -61853.037     0.329
   4   2p3/2  1/2  -2   3     -40.10226795        11698.036     0.335
   4   2p1/2  1/2   1   3     -40.73651751        61912.450    -0.334
   4   2p3/2  3/2  -2   3     -40.10160544        35187.599     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49072701       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.48475763        29935.633     1.000
                                                     -6.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38371599        -4284.751    -1.000
   4   3p3/2 -1/2  -2   4      -2.38167990        -1529.579    -0.263
   4   3p1/2 -1/2   1   5      -2.45664077        -7459.533     0.263
   4   3p3/2  1/2  -2   4      -2.37974925         1346.629     0.398
   4   3p1/2  1/2   1   4      -2.45858007         7643.831    -0.398
   4   3p3/2  3/2  -2   3      -2.37790919         4283.401     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.456
                                      (S)             8.495
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000719

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521093      -345275.695    -0.997
   5   1s1/2  1/2  -1   2    -109.41521659       345275.716     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170568       -23352.215    -1.000
   5   2s1/2  1/2  -1   2      -6.77170711        23352.242     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266714        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266738        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01502544        -6011.286     0.333
   5   2p3/2  1/2  -2   3      -3.98266762         1182.522     0.333
   5   2p1/2  1/2   1   3      -4.01502518         6011.235    -0.333
   5   2p3/2  3/2  -2   2      -3.98266786         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994132     -1761353.483    -0.992
   6   1s1/2  1/2  -1   2    -355.64992868      1761353.540     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294057      -154128.463    -0.999
   6   2s1/2  1/2  -1   2     -38.16289771       154128.636     0.999
                                                      0.173    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553889       -25845.797    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552584        -8615.939    -0.333
   6   2p1/2 -1/2   1   5     -31.71850058       -45066.275     0.332
   6   2p3/2  1/2  -2   3     -31.29551279         8614.602     0.333
   6   2p1/2  1/2   1   3     -31.71851349        45067.585    -0.332
   6   2p3/2  3/2  -2   2     -31.29549975        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339404       -21260.926    -1.000
   6   3s1/2  1/2  -1   3      -3.39325685        21260.995     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938861        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934033         -994.355    -0.331
   6   3p1/2 -1/2   1   5      -1.70757504        -5200.259     0.330
   6   3p3/2  1/2  -2   3      -1.65929215          989.358     0.336
   6   3p1/2  1/2   1   3      -1.70762305         5205.222    -0.336
   6   3p3/2  3/2  -2   3      -1.65924407         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748156     -2023733.624    -0.991
   7   1s1/2  1/2  -1   2    -392.05747359      2023733.606     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01330403      -180159.223    -0.998
   7   2s1/2  1/2  -1   3     -43.01372482       180156.861     0.998
                                                     -2.362     0.000

   7   2p3/2 -3/2  -2   9     -35.61732854       -30276.150    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743756       -10086.671    -0.333
   7   2p1/2 -1/2   1   5     -36.13783443       -53018.312     0.332
   7   2p3/2  1/2  -2   3     -35.61754663        10097.305     0.332
   7   2p1/2  1/2   1   3     -36.13772774        53008.084    -0.331
   7   2p3/2  3/2  -2   3     -35.61765574        30275.749     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95525929       -25416.972    -1.000
   7   3s1/2  1/2  -1   3      -3.95633749        25417.799     1.000
                                                      0.828    -0.000

   7   3p3/2 -3/2  -2  14      -2.03628524        -3606.282    -1.000
   7   3p3/2 -1/2  -2   4      -2.03663052        -1185.309    -0.348
   7   3p1/2 -1/2   1   5      -2.09856432        -6351.214     0.348
   7   3p3/2  1/2  -2   3      -2.03697970         1219.805     0.318
   7   3p1/2  1/2   1   3      -2.09821385         6316.512    -0.318
   7   3p3/2  3/2  -2   3      -2.03733293         3606.490     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.545
                                      (S)            -1.553
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000193

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22102028     -2312163.194    -0.990
   8   1s1/2  1/2  -1   2    -430.22105685      2312161.985     0.990
                                                     -1.209     0.000

   8   2s1/2 -1/2  -1   7     -48.06167809      -209130.917    -0.998
   8   2s1/2  1/2  -1   3     -48.06907186       209089.764     0.998
                                                    -41.154     0.000

   8   2p3/2 -3/2  -2   9     -40.11717496       -35190.325    -0.998
   8   2p3/2 -1/2  -2   4     -40.11909419       -11640.263    -0.341
   8   2p1/2 -1/2   1   5     -40.75462587       -61968.817     0.340
   8   2p3/2  1/2  -2   3     -40.12102481        11820.053     0.325
   8   2p1/2  1/2   1   3     -40.75273797        61796.083    -0.324
   8   2p3/2  3/2  -2   3     -40.12296702        35183.375     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49473486       -29945.042    -1.000
   8   3s1/2  1/2  -1   3      -4.51206573        29962.961     1.000
                                                     17.919    -0.000

   8   3p3/2 -3/2  -2  14      -2.38723027        -4286.216    -1.000
   8   3p3/2 -1/2  -2   4      -2.39208326        -1242.674    -0.506
   8   3p1/2 -1/2   1   5      -2.47602407        -7757.563     0.506
   8   3p3/2  1/2  -2   4      -2.39757951         1781.623     0.120
   8   3p1/2  1/2   1   4      -2.47050201         7214.562    -0.119
   8   3p3/2  3/2  -2   3      -2.40407183         4290.270     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.337
                                      (S)           -24.443
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001560


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340705721
                  INT       -0.0340705721     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002188655
                  INT       -0.0002188655     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077731
                  INT        0.0000077731     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122133355
                  INT       -0.0122133355     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020483127
                  INT       -0.0020483127     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000982838
                  INT       -0.0000982838     RAT   1.0000000000
 IT   3  charge   DNS        0.0100565939
                  INT        0.0100565939     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048084469
                  INT       -0.0048084469     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000797952
                  INT        0.0000797952     RAT   1.0000000000
 IT   4  charge   DNS        0.0164324983
                  INT        0.0164324983     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041519587
                  INT       -0.0041519587     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000151312
                  INT       -0.0000151312     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338695486
                  INT       -0.0338695486     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003678767
                  INT       -0.0003678767     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017096
                  INT        0.0000017096     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560965382
                  INT       -0.0560965382     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012195936
                  INT       -0.0012195936     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058151
                  INT        0.0000058151     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557280655
                  INT       -0.0557280655     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003641145
                  INT       -0.0003641145     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001179032
                  INT       -0.0001179032     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443088100
                  INT       -0.0443088100     RAT   1.0000000000
 IT   8  spin     DNS        0.0062824061
                  INT        0.0062824061     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006506233
                  INT       -0.0006506233     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999953097
 <SCF>:     TOTDOSEF    27.3237146227  TOTDOSEFX   27.3237146227

 <CHRDNS>:  TOTNOS       8.9999953097  DQ          -0.0000046903
 <CHRDNS>:  TOTDOS      27.3237146227  TOTDOSX     27.3237146227


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000469 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.70086697


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0025  -0.0006  -0.00000  0.00000    -1.78 s      0.01
  p    1.3745   1.5323    0.0336  -0.0011   0.00052 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0528   0.0010  -0.00118 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0115   0.0007  -0.00020  0.00001   -0.01
 sum   3.1782   2.9604    0.1005   0.0001  -0.00086 -0.00001    -1.81 v+c   -1.80
 E_band         1.28617743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.24 s      1.58
  p    2.3245   0.6544   -0.0070  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5195   2.6100   -0.9526  -0.0169   0.05179 -0.00033    -0.02 cor    1.57
  f    0.3588   0.0666    0.0109   0.0007  -0.00007  0.00002   -0.01
 sum  20.3321   3.8943   -0.9466  -0.0180   0.05163 -0.00036    -3.32 v+c   -1.75
 E_band         2.23375298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0023  -0.0010  -0.00000  0.00000    -5.77 s      5.24
  p    2.1410   0.7210    0.0057  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9877   3.5947   -0.3023  -0.0553   0.01462  0.00079     0.41 cor    5.21
  f    0.3474   0.0633    0.0107   0.0006  -0.00008  0.00002   -0.01
 sum  18.6009   4.9860   -0.2836  -0.0575   0.01458  0.00077    -5.40 v+c   -0.19
 E_band         2.88153427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0024  -0.0013  -0.00000  0.00000    -7.61 s      8.49
  p    2.0717   0.7643    0.0108  -0.0022   0.00008 -0.00004    -0.01 ns    -0.04
  d   13.6229   4.5968    0.2849  -0.0870  -0.01037  0.00074     0.64 cor    8.46
  f    0.3357   0.0605    0.0104   0.0006  -0.00008  0.00002   -0.01
 sum  16.1543   6.0629    0.3086  -0.0899  -0.01037  0.00073    -6.99 v+c    1.46
 E_band         3.50837209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0116   0.0004  -0.00000 -0.00000     1.27 s      0.05
  p    1.3069   1.5378    0.0321  -0.0004  -0.00048  0.00001     0.01 ns     0.00
  d    1.7655   0.3787   -0.0111  -0.0019   0.00117 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00005 -0.00000    0.01
 sum   3.6121   3.0176    0.0329  -0.0025   0.00074 -0.00000     1.30 v+c    1.35
 E_band         1.25938287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0089  -0.0002  -0.00000  0.00000    -0.77 s      0.30
  p    1.6874   0.7342    0.0197  -0.0016  -0.00067  0.00001     0.02 ns    -0.00
  d   10.6879   2.5892    0.3285  -0.0028  -0.01596  0.00003     0.02 cor    0.30
  f    0.3240   0.0693    0.0010  -0.0005   0.00005 -0.00001    0.01
 sum  12.8956   3.9425    0.3581  -0.0050  -0.01658  0.00003    -0.73 v+c   -0.43
 E_band         2.15484339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0091   0.0000  -0.00000 -0.00000     0.66 s     -1.55
  p    1.6154   0.7912    0.0222  -0.0011  -0.00066  0.00001     0.01 ns     0.01
  d   15.9036   3.5850    0.6244   0.0170  -0.02296 -0.00063    -0.24 cor   -1.54
  f    0.3109   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0304   5.0325    0.6565   0.0154  -0.02357 -0.00063     0.44 v+c   -1.10
 E_band         2.79601533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0094   0.0023  -0.00000 -0.00000    13.75 s    -24.44
  p    1.6079   0.8218    0.0202   0.0023  -0.00062 -0.00002    -0.05 ns     0.11
  d   21.5725   4.6090    1.2202   0.2481   0.06964 -0.00396    -2.58 cor  -24.34
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6860   6.1124    1.2508   0.2524   0.06908 -0.00398    11.12 v+c  -13.22
 E_band         3.44814941 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3237   9.0000             0.0223           -0.00074
 E_band         4.87957153 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960393872313308     
 <SCF>:   QEL    21.894259202432746     
 <SCF>:   QEL    22.985975970419020     
 <SCF>:   QEL    24.062924972330979     
 <SCF>:   QEL    13.017566483315566     
 <SCF>:   QEL    21.942460198243342     
 <SCF>:   QEL    23.032503367715311     
 <SCF>:   QEL    24.112434323353906     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89426  -0.10574   0.00000    1  -0.00960   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06292   0.06292   0.00000    1  -0.00960   0.00673
       5   721  13  13.01757   0.01757  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94246  -0.05754   0.00000    2   0.00960  -0.00673
       7   721  23  23.03250   0.03250  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11243   0.11243   0.00000    2   0.00960  -0.00673

     total energy       -3090.30456141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  9.0298D-05     B =  4.2110D-05
     rms-error for type  2:  V =  3.0076D-04     B =  1.0030D-04
     rms-error for type  3:  V =  7.3979D-05     B =  2.7347D-04
     rms-error for type  4:  V =  7.0327D-05     B =  2.9851D-04
     rms-error for type  5:  V =  1.2520D-04     B =  4.0782D-05
     rms-error for type  6:  V =  1.0647D-04     B =  3.1209D-05
     rms-error for type  7:  V =  3.0879D-05     B =  1.3156D-04
     rms-error for type  8:  V =  4.0273D-04     B =  5.0560D-04
     iter.  67     average:  V =  4.0273D-04     B =  5.0560D-04

     execution time for last iteration        14.178 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  67 ERR 0.403E-03 0.506E-03 EF  0.70087  0.00000 D  27.324 M   0.0223  -0.0007
     ETOT      -3090.30456141    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750448     2     4    core     -
          Al     1  13   2  p  1/2      -3.993508
          Al     1  13   2  p  3/2      -3.961188     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616314     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126719     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682591
          Ti     2  22   2  p  3/2     -31.259590     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364716     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681030
          Ti     2  22   3  p  3/2      -1.632950     6    18    core     -

          V      3  23   1  s  1/2    -392.026898     2     2    core     -
          V      3  23   2  s  1/2     -42.982246     2     4    core     -
          V      3  23   2  p  1/2     -36.106605
          V      3  23   2  p  3/2     -35.586313     6    10    core     -
          V      3  23   3  s  1/2      -3.929465     2    12    core     -
          V      3  23   3  p  1/2      -2.073429
          V      3  23   3  p  3/2      -2.012014     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202343     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047990     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736180
          Cr     4  24   2  p  3/2     -40.102590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487746     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457516
          Cr     4  24   3  p  3/2      -2.380816     6    18    core     -

          Al     5  13   1  s  1/2    -109.415215     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649925     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718506
          Ti     6  22   2  p  3/2     -31.295518     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393329     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707602
          Ti     6  22   3  p  3/2      -1.659320     6    18    core     -

          V      7  23   1  s  1/2    -392.057467     2     2    core     -
          V      7  23   2  s  1/2     -43.013515     2     4    core     -
          V      7  23   2  p  1/2     -36.137780
          V      7  23   2  p  3/2     -35.617491     6    10    core     -
          V      7  23   3  s  1/2      -3.955803     2    12    core     -
          V      7  23   3  p  1/2      -2.098390
          V      7  23   3  p  3/2      -2.036814     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221043     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065407     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753699
          Cr     8  24   2  p  3/2     -40.120100     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503429     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472470
          Cr     8  24   3  p  3/2      -2.395677     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630399      -345271.184    -0.997
   1   1s1/2  1/2  -1   2    -109.38628341       345271.201     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045922       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75043679        23336.110     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96120137        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119253        -1182.026    -0.332
   1   2p1/2 -1/2   1   5      -3.99350368        -6003.985     0.332
   1   2p3/2  1/2  -2   3      -3.96118368         1180.404     0.334
   1   2p1/2  1/2   1   3      -3.99351252         6005.606    -0.334
   1   2p3/2  3/2  -2   3      -3.96117484         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61631899     -1761355.612    -0.992
   2   1s1/2  1/2  -1   2    -355.61630899      1761355.664     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12687852      -154129.144    -0.999
   2   2s1/2  1/2  -1   3     -38.12655900       154130.842     0.999
                                                      1.698    -0.000

   2   2p3/2 -3/2  -2  10     -31.25971799       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.25963255        -8619.877    -0.332
   2   2p1/2 -1/2   1   5     -31.68254958       -45063.942     0.331
   2   2p3/2  1/2  -2   3     -31.25954715         8611.135     0.333
   2   2p1/2  1/2   1   3     -31.68263338        45072.393    -0.332
   2   2p3/2  3/2  -2   3     -31.25946179        25846.650     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36518403       -21218.361    -1.000
   2   3s1/2  1/2  -1   3      -3.36424872        21218.113     1.000
                                                     -0.248     0.000

   2   3p3/2 -3/2  -2  14      -1.63341254        -2965.657    -1.000
   2   3p3/2 -1/2  -2   4      -1.63310028        -1005.007    -0.316
   2   3p1/2 -1/2   1   5      -1.68087970        -5169.366     0.316
   2   3p3/2  1/2  -2   3      -1.63279205          972.971     0.350
   2   3p1/2  1/2   1   3      -1.68118838         5201.459    -0.350
   2   3p3/2  3/2  -2   3      -1.63248770         2965.591     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.491
                                      (S)             1.502
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000744

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690458     -2023733.102    -0.991
   3   1s1/2  1/2  -1   2    -392.02689117      2023733.292     0.991
                                                      0.189    -0.000

   3   2s1/2 -1/2  -1   7     -42.98287325      -180154.481    -0.998
   3   2s1/2  1/2  -1   3     -42.98161802       180161.351     0.998
                                                      6.870    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680855       -30275.521    -0.998
   3   2p3/2 -1/2  -2   3     -35.58647785       -10108.185    -0.331
   3   2p1/2 -1/2   1   5     -36.10644411       -52997.924     0.330
   3   2p3/2  1/2  -2   3     -35.58614756        10075.973     0.334
   3   2p1/2  1/2   1   3     -36.10676759        53028.959    -0.333
   3   2p3/2  3/2  -2   3     -35.58581768        30276.683     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93109890       -25386.591    -1.000
   3   3s1/2  1/2  -1   3      -3.92783176        25384.486     1.000
                                                     -2.105     0.000

   3   3p3/2 -3/2  -2  14      -2.01361353        -3598.845    -1.000
   3   3p3/2 -1/2  -2   4      -2.01250935        -1256.270    -0.286
   3   3p1/2 -1/2   1   5      -2.07293249        -6264.076     0.286
   3   3p3/2  1/2  -2   4      -2.01144422         1150.789     0.378
   3   3p1/2  1/2   1   4      -2.07400073         6370.038    -0.378
   3   3p3/2  3/2  -2   3      -2.01041427         3598.352     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.927
                                      (S)             4.955
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000997

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20235523     -2312158.710    -0.990
   4   1s1/2  1/2  -1   2    -430.20233127      2312159.124     0.990
                                                      0.414    -0.000

   4   2s1/2 -1/2  -1   7     -48.04918642      -209101.986    -0.998
   4   2s1/2  1/2  -1   3     -48.04679390       209115.245     0.998
                                                     13.259    -0.000

   4   2p3/2 -3/2  -2   9     -40.10352889       -35185.282    -0.998
   4   2p3/2 -1/2  -2   3     -40.10290152       -11758.082    -0.330
   4   2p1/2 -1/2   1   5     -40.73587464       -61854.719     0.329
   4   2p3/2  1/2  -2   3     -40.10227535        11699.772     0.335
   4   2p1/2  1/2   1   3     -40.73648707        61910.757    -0.334
   4   2p3/2  3/2  -2   3     -40.10165039        35187.520     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056173       -29941.465    -1.000
   4   3s1/2  1/2  -1   3      -4.48493103        29935.808     1.000
                                                     -5.656     0.000

   4   3p3/2 -3/2  -2  14      -2.38355504        -4284.713    -1.000
   4   3p3/2 -1/2  -2   4      -2.38163989        -1523.263    -0.267
   4   3p1/2 -1/2   1   5      -2.45668839        -7465.889     0.267
   4   3p3/2  1/2  -2   4      -2.37981819         1350.731     0.394
   4   3p1/2  1/2   1   4      -2.45851823         7639.691    -0.394
   4   3p3/2  3/2  -2   3      -2.37807748         4283.440     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      7.981
                                      (S)             8.017
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000680

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521222      -345275.693    -0.997
   5   1s1/2  1/2  -1   2    -109.41521739       345275.713     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170632       -23352.217    -1.000
   5   2s1/2  1/2  -1   2      -6.77170744        23352.243     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266799        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266812        -1182.487    -0.333
   5   2p1/2 -1/2   1   6      -4.01502606        -6011.276     0.333
   5   2p3/2  1/2  -2   3      -3.98266825         1182.511     0.333
   5   2p1/2  1/2   1   3      -4.01502592         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98266837         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993120     -1761353.471    -0.992
   6   1s1/2  1/2  -1   2    -355.64991921      1761353.525     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294060      -154128.444    -0.999
   6   2s1/2  1/2  -1   2     -38.16289767       154128.621     0.999
                                                      0.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553775       -25845.793    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552478        -8615.934    -0.333
   6   2p1/2 -1/2   1   5     -31.71849952       -45066.272     0.332
   6   2p3/2  1/2  -2   3     -31.29551180         8614.604     0.333
   6   2p1/2  1/2   1   3     -31.71851235        45067.574    -0.332
   6   2p3/2  3/2  -2   2     -31.29549882        25845.821     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339741       -21260.929    -1.000
   6   3s1/2  1/2  -1   3      -3.39326050        21260.993     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  15      -1.65939166        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934362         -994.342    -0.331
   6   3p1/2 -1/2   1   5      -1.70757856        -5200.271     0.330
   6   3p3/2  1/2  -2   3      -1.65929568          989.371     0.336
   6   3p1/2  1/2   1   3      -1.70762634         5205.211    -0.336
   6   3p3/2  3/2  -2   3      -1.65924784         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000236

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747097     -2023733.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05746338      2023733.591     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01331999      -180159.116    -0.998
   7   2s1/2  1/2  -1   3     -43.01370988       180156.927     0.998
                                                     -2.189     0.000

   7   2p3/2 -3/2  -2   9     -35.61733992       -30276.131    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744091       -10087.060    -0.333
   7   2p1/2 -1/2   1   5     -36.13782972       -53017.927     0.332
   7   2p3/2  1/2  -2   3     -35.61754194        10096.911     0.332
   7   2p1/2  1/2   1   3     -36.13773089        53008.453    -0.331
   7   2p3/2  3/2  -2   3     -35.61764300        30275.759     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95530413       -25417.003    -1.000
   7   3s1/2  1/2  -1   3      -3.95630286        25417.771     1.000
                                                      0.768    -0.000

   7   3p3/2 -3/2  -2  14      -2.03632890        -3606.290    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664895        -1186.522    -0.347
   7   3p1/2 -1/2   1   5      -2.09855579        -6349.994     0.347
   7   3p3/2  1/2  -2   3      -2.03697235         1218.470     0.319
   7   3p1/2  1/2   1   3      -2.09823119         6317.855    -0.319
   7   3p3/2  3/2  -2   3      -2.03729921         3606.484     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.429
                                      (S)            -1.437
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000177

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22102508     -2312163.123    -0.990
   8   1s1/2  1/2  -1   2    -430.22105995      2312161.971     0.990
                                                     -1.152     0.000

   8   2s1/2 -1/2  -1   7     -48.06188431      -209129.898    -0.998
   8   2s1/2  1/2  -1   3     -48.06892974       209090.683     0.998
                                                    -39.214     0.000

   8   2p3/2 -3/2  -2   9     -40.11734035       -35190.149    -0.998
   8   2p3/2 -1/2  -2   4     -40.11916968       -11644.383    -0.340
   8   2p1/2 -1/2   1   5     -40.75460906       -61964.838     0.339
   8   2p3/2  1/2  -2   3     -40.12100935        11815.702     0.325
   8   2p1/2  1/2   1   3     -40.75281009        61800.242    -0.324
   8   2p3/2  3/2  -2   3     -40.12285955        35183.526     0.998
                                                      0.100     0.000

   8   3s1/2 -1/2  -1  11      -4.49517240       -29945.537    -1.000
   8   3s1/2  1/2  -1   3      -4.51168617        29962.615     1.000
                                                     17.078    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765406        -4286.328    -1.000
   8   3p3/2 -1/2  -2   4      -2.39230964        -1248.338    -0.499
   8   3p1/2 -1/2   1   5      -2.47585084        -7751.837     0.499
   8   3p3/2  1/2  -2   4      -2.39755679         1761.094     0.130
   8   3p1/2  1/2   1   4      -2.47057908         7235.218    -0.130
   8   3p3/2  3/2  -2   3      -2.40370150         4290.191     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.187
                                      (S)           -23.288
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001490


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340764175
                  INT       -0.0340764175     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002090694
                  INT       -0.0002090694     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074259
                  INT        0.0000074259     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121856236
                  INT       -0.0121856236     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019512940
                  INT       -0.0019512940     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000940158
                  INT       -0.0000940158     RAT   1.0000000000
 IT   3  charge   DNS        0.0100563873
                  INT        0.0100563873     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045722084
                  INT       -0.0045722084     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000754738
                  INT        0.0000754738     RAT   1.0000000000
 IT   4  charge   DNS        0.0164312099
                  INT        0.0164312099     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039519733
                  INT       -0.0039519733     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142094
                  INT       -0.0000142094     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338716073
                  INT       -0.0338716073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003506313
                  INT       -0.0003506313     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016019
                  INT        0.0000016019     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561069236
                  INT       -0.0561069236     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011642059
                  INT       -0.0011642059     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000053135
                  INT        0.0000053135     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557515631
                  INT       -0.0557515631     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003581218
                  INT       -0.0003581218     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001120367
                  INT       -0.0001120367     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443953021
                  INT       -0.0443953021     RAT   1.0000000000
 IT   8  spin     DNS        0.0059723556
                  INT        0.0059723556     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006212358
                  INT       -0.0006212358     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000327133
 <SCF>:     TOTDOSEF    27.3205426635  TOTDOSEFX   27.3205426635

 <CHRDNS>:  TOTNOS       9.0000327133  DQ           0.0000327133
 <CHRDNS>:  TOTDOS      27.3205426635  TOTDOSX     27.3205426635


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003271 els.
 E_F CORRECTION     -0.00000120
 NEW FERMI ENERGY    0.70086578


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0024  -0.0006  -0.00000  0.00000    -1.70 s      0.01
  p    1.3742   1.5323    0.0319  -0.0011   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0502   0.0010  -0.00113 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0110   0.0007  -0.00019  0.00001   -0.01
 sum   3.1779   2.9604    0.0955   0.0001  -0.00082 -0.00001    -1.72 v+c   -1.71
 E_band         1.28616393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.09 s      1.50
  p    2.3237   0.6544   -0.0068  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5128   2.6100   -0.9060  -0.0161   0.04932 -0.00031    -0.02 cor    1.49
  f    0.3589   0.0666    0.0103   0.0006  -0.00007  0.00002   -0.01
 sum  20.3245   3.8943   -0.9004  -0.0172   0.04917 -0.00034    -3.17 v+c   -1.68
 E_band         2.23375032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0022  -0.0010  -0.00000  0.00000    -5.48 s      4.95
  p    2.1402   0.7210    0.0052  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9823   3.5947   -0.2883  -0.0524   0.01408  0.00075     0.39 cor    4.93
  f    0.3474   0.0633    0.0101   0.0006  -0.00008  0.00002   -0.01
 sum  18.5947   4.9860   -0.2707  -0.0546   0.01404  0.00073    -5.12 v+c   -0.20
 E_band         2.88151847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0023  -0.0013  -0.00000  0.00000    -7.21 s      8.02
  p    2.0710   0.7643    0.0101  -0.0021   0.00008 -0.00003    -0.01 ns    -0.04
  d   13.6195   4.5968    0.2689  -0.0823  -0.00963  0.00070     0.61 cor    7.98
  f    0.3357   0.0605    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  16.1502   6.0629    0.2912  -0.0851  -0.00963  0.00068    -6.63 v+c    1.35
 E_band         3.50836275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0111   0.0003  -0.00000 -0.00000     1.20 s      0.05
  p    1.3066   1.5378    0.0305  -0.0004  -0.00045  0.00001     0.01 ns     0.00
  d    1.7651   0.3787   -0.0107  -0.0018   0.00109 -0.00001     0.01 cor    0.05
  f    0.2962   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6113   3.0176    0.0311  -0.0024   0.00069 -0.00000     1.23 v+c    1.27
 E_band         1.25937351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0084  -0.0002  -0.00000  0.00000    -0.75 s      0.29
  p    1.6869   0.7342    0.0186  -0.0015  -0.00063  0.00001     0.02 ns    -0.00
  d   10.6861   2.5892    0.3116  -0.0027  -0.01518  0.00003     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8931   3.9425    0.3395  -0.0049  -0.01577  0.00003    -0.70 v+c   -0.41
 E_band         2.15482756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0087   0.0000  -0.00000 -0.00000     0.59 s     -1.44
  p    1.6149   0.7912    0.0209  -0.0011  -0.00063  0.00001     0.01 ns     0.01
  d   15.9016   3.5850    0.5925   0.0158  -0.02186 -0.00059    -0.22 cor   -1.43
  f    0.3109   0.0663    0.0007  -0.0004   0.00005 -0.00000    0.01
 sum  18.0279   5.0325    0.6228   0.0143  -0.02245 -0.00059     0.39 v+c   -1.04
 E_band         2.79599397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0089   0.0022  -0.00000 -0.00000    13.09 s    -23.29
  p    1.6074   0.8218    0.0191   0.0022  -0.00059 -0.00002    -0.05 ns     0.10
  d   21.5804   4.6091    1.1632   0.2364   0.06627 -0.00377    -2.46 cor  -23.19
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6933   6.1125    1.1921   0.2404   0.06573 -0.00380    10.58 v+c  -12.61
 E_band         3.44822364 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3205   9.0000             0.0213           -0.00071
 E_band         4.87956229 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960386261700451     
 <SCF>:   QEL    21.894251370109117     
 <SCF>:   QEL    22.985967174284735     
 <SCF>:   QEL    24.062913019790010     
 <SCF>:   QEL    13.017560518618268     
 <SCF>:   QEL    21.942451731460672     
 <SCF>:   QEL    23.032497491290648     
 <SCF>:   QEL    24.112499596313970     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89425  -0.10575  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98597  -0.01403  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06291   0.06291   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03250   0.03250  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11250   0.11250   0.00000    2   0.00961  -0.00673

     total energy       -3090.30456088

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  1.4988D-04     B =  4.6675D-05
     rms-error for type  2:  V =  3.7595D-04     B =  1.0602D-04
     rms-error for type  3:  V =  1.0101D-04     B =  2.8435D-04
     rms-error for type  4:  V =  1.6393D-04     B =  3.0464D-04
     rms-error for type  5:  V =  2.4576D-04     B =  3.8129D-05
     rms-error for type  6:  V =  2.5168D-04     B =  2.8649D-05
     rms-error for type  7:  V =  1.2894D-04     B =  1.4059D-04
     rms-error for type  8:  V =  9.0977D-04     B =  4.7829D-04
     iter.  68     average:  V =  9.0977D-04     B =  4.7829D-04

     execution time for last iteration        14.179 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  68 ERR 0.910E-03 0.478E-03 EF  0.70087 -0.00000 D  27.321 M   0.0213  -0.0007
     ETOT      -3090.30456088    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750448     2     4    core     -
          Al     1  13   2  p  1/2      -3.993508
          Al     1  13   2  p  3/2      -3.961188     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616315     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126719     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682592
          Ti     2  22   2  p  3/2     -31.259590     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364716     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681030
          Ti     2  22   3  p  3/2      -1.632950     6    18    core     -

          V      3  23   1  s  1/2    -392.026899     2     2    core     -
          V      3  23   2  s  1/2     -42.982246     2     4    core     -
          V      3  23   2  p  1/2     -36.106606
          V      3  23   2  p  3/2     -35.586314     6    10    core     -
          V      3  23   3  s  1/2      -3.929465     2    12    core     -
          V      3  23   3  p  1/2      -2.073429
          V      3  23   3  p  3/2      -2.012014     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202344     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047991     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736180
          Cr     4  24   2  p  3/2     -40.102590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487746     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457516
          Cr     4  24   3  p  3/2      -2.380816     6    18    core     -

          Al     5  13   1  s  1/2    -109.415215     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649926     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718506
          Ti     6  22   2  p  3/2     -31.295518     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393329     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707602
          Ti     6  22   3  p  3/2      -1.659320     6    18    core     -

          V      7  23   1  s  1/2    -392.057467     2     2    core     -
          V      7  23   2  s  1/2     -43.013515     2     4    core     -
          V      7  23   2  p  1/2     -36.137780
          V      7  23   2  p  3/2     -35.617491     6    10    core     -
          V      7  23   3  s  1/2      -3.955803     2    12    core     -
          V      7  23   3  p  1/2      -2.098390
          V      7  23   3  p  3/2      -2.036814     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221043     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065406     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753698
          Cr     8  24   2  p  3/2     -40.120099     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503428     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472469
          Cr     8  24   3  p  3/2      -2.395676     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630459      -345271.184    -0.997
   1   1s1/2  1/2  -1   2    -109.38628392       345271.201     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045952       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75043699        23336.110     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96120169        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119281        -1182.030    -0.332
   1   2p1/2 -1/2   1   5      -3.99350392        -6003.981     0.332
   1   2p3/2  1/2  -2   3      -3.96118392         1180.401     0.334
   1   2p1/2  1/2   1   3      -3.99351281         6005.609    -0.334
   1   2p3/2  3/2  -2   3      -3.96117505         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61632009     -1761355.613    -0.992
   2   1s1/2  1/2  -1   2    -355.61631004      1761355.665     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12687982      -154129.140    -0.999
   2   2s1/2  1/2  -1   3     -38.12655852       154130.848     0.999
                                                      1.708    -0.000

   2   2p3/2 -3/2  -2  10     -31.25971919       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.25963328        -8619.902    -0.332
   2   2p1/2 -1/2   1   5     -31.68254984       -45063.919     0.331
   2   2p3/2  1/2  -2   3     -31.25954740         8611.110     0.333
   2   2p1/2  1/2   1   3     -31.68263411        45072.417    -0.332
   2   2p3/2  3/2  -2   3     -31.25946156        25846.651     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36518642       -21218.363    -1.000
   2   3s1/2  1/2  -1   3      -3.36424588        21218.113     1.000
                                                     -0.250     0.000

   2   3p3/2 -3/2  -2  14      -1.63341488        -2965.657    -1.000
   2   3p3/2 -1/2  -2   4      -1.63310085        -1005.101    -0.316
   2   3p1/2 -1/2   1   5      -1.68087865        -5169.272     0.316
   2   3p3/2  1/2  -2   3      -1.63279090          972.887     0.350
   2   3p1/2  1/2   1   3      -1.68118905         5201.544    -0.350
   2   3p3/2  3/2  -2   3      -1.63248488         2965.591     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.499
                                      (S)             1.511
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000748

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690573     -2023733.102    -0.991
   3   1s1/2  1/2  -1   2    -392.02689226      2023733.293     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98287735      -180154.463    -0.998
   3   2s1/2  1/2  -1   3     -42.98161497       180161.372     0.998
                                                      6.909    -0.000

   3   2p3/2 -3/2  -2   9     -35.58681196       -30275.518    -0.998
   3   2p3/2 -1/2  -2   3     -35.58647938       -10108.277    -0.331
   3   2p1/2 -1/2   1   5     -36.10644380       -52997.835     0.330
   3   2p3/2  1/2  -2   3     -35.58614721        10075.882     0.334
   3   2p1/2  1/2   1   3     -36.10676912        53029.047    -0.333
   3   2p3/2  3/2  -2   3     -35.58581546        30276.687     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93110806       -25386.598    -1.000
   3   3s1/2  1/2  -1   3      -3.92782232        25384.481     1.000
                                                     -2.117     0.000

   3   3p3/2 -3/2  -2  14      -2.01362248        -3598.847    -1.000
   3   3p3/2 -1/2  -2   4      -2.01251180        -1256.617    -0.285
   3   3p1/2 -1/2   1   5      -2.07292973        -6263.728     0.285
   3   3p3/2  1/2  -2   4      -2.01144062         1150.533     0.379
   3   3p1/2  1/2   1   4      -2.07400404         6370.295    -0.378
   3   3p3/2  3/2  -2   3      -2.01040501         3598.351     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.955
                                      (S)             4.983
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20235633     -2312158.709    -0.990
   4   1s1/2  1/2  -1   2    -430.20233224      2312159.126     0.990
                                                      0.417    -0.000

   4   2s1/2 -1/2  -1   7     -48.04919431      -209101.946    -0.998
   4   2s1/2  1/2  -1   3     -48.04678683       209115.288     0.998
                                                     13.342    -0.000

   4   2p3/2 -3/2  -2   9     -40.10353525       -35185.275    -0.998
   4   2p3/2 -1/2  -2   3     -40.10290395       -11758.266    -0.330
   4   2p1/2 -1/2   1   5     -40.73587324       -61854.543     0.329
   4   2p3/2  1/2  -2   3     -40.10227386        11699.592     0.335
   4   2p1/2  1/2   1   3     -40.73648949        61910.932    -0.334
   4   2p3/2  3/2  -2   3     -40.10164500        35187.527     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057922       -29941.483    -1.000
   4   3s1/2  1/2  -1   3      -4.48491332        29935.791     1.000
                                                     -5.692     0.000

   4   3p3/2 -3/2  -2  14      -2.38357204        -4284.717    -1.000
   4   3p3/2 -1/2  -2   4      -2.38164436        -1523.916    -0.267
   4   3p1/2 -1/2   1   5      -2.45668368        -7465.232     0.267
   4   3p3/2  1/2  -2   4      -2.37981133         1350.302     0.395
   4   3p1/2  1/2   1   4      -2.45852491         7640.124    -0.395
   4   3p3/2  3/2  -2   3      -2.37806027         4283.436     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.030
                                      (S)             8.067
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000684

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521205      -345275.694    -0.997
   5   1s1/2  1/2  -1   2    -109.41521727       345275.714     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170610       -23352.217    -1.000
   5   2s1/2  1/2  -1   2      -6.77170725        23352.243     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266776        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266790        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01502586        -6011.277     0.333
   5   2p3/2  1/2  -2   3      -3.98266804         1182.512     0.333
   5   2p1/2  1/2   1   3      -4.01502570         6011.245    -0.333
   5   2p3/2  3/2  -2   2      -3.98266818         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993154     -1761353.471    -0.992
   6   1s1/2  1/2  -1   2    -355.64991948      1761353.525     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294068      -154128.445    -0.999
   6   2s1/2  1/2  -1   2     -38.16289783       154128.621     0.999
                                                      0.176    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553787       -25845.793    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552491        -8615.934    -0.333
   6   2p1/2 -1/2   1   5     -31.71849967       -45066.273     0.332
   6   2p3/2  1/2  -2   3     -31.29551195         8614.605     0.333
   6   2p1/2  1/2   1   3     -31.71851249        45067.574    -0.332
   6   2p3/2  3/2  -2   2     -31.29549898        25845.821     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339719       -21260.930    -1.000
   6   3s1/2  1/2  -1   3      -3.39326049        21260.994     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  15      -1.65939144        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934346         -994.339    -0.331
   6   3p1/2 -1/2   1   5      -1.70757846        -5200.274     0.330
   6   3p3/2  1/2  -2   3      -1.65929558          989.374     0.336
   6   3p1/2  1/2   1   3      -1.70762619         5205.208    -0.336
   6   3p3/2  3/2  -2   3      -1.65924779         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000237

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747099     -2023733.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05746337      2023733.591     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01331912      -180159.121    -0.998
   7   2s1/2  1/2  -1   3     -43.01371061       180156.922     0.998
                                                     -2.198     0.000

   7   2p3/2 -3/2  -2   9     -35.61733923       -30276.132    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744064       -10087.040    -0.333
   7   2p1/2 -1/2   1   5     -36.13782986       -53017.946     0.332
   7   2p3/2  1/2  -2   3     -35.61754208        10096.932     0.332
   7   2p1/2  1/2   1   3     -36.13773062        53008.434    -0.331
   7   2p3/2  3/2  -2   3     -35.61764356        30275.758     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95530194       -25417.001    -1.000
   7   3s1/2  1/2  -1   3      -3.95630477        25417.773     1.000
                                                      0.772    -0.000

   7   3p3/2 -3/2  -2  14      -2.03632676        -3606.290    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664811        -1186.459    -0.347
   7   3p1/2 -1/2   1   5      -2.09855634        -6350.057     0.347
   7   3p3/2  1/2  -2   3      -2.03697284         1218.538     0.319
   7   3p1/2  1/2   1   3      -2.09823041         6317.786    -0.319
   7   3p3/2  3/2  -2   3      -2.03730105         3606.484     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.435
                                      (S)            -1.443
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000178

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22102523     -2312163.127    -0.990
   8   1s1/2  1/2  -1   2    -430.22106029      2312161.969     0.990
                                                     -1.158     0.000

   8   2s1/2 -1/2  -1   7     -48.06186426      -209130.007    -0.998
   8   2s1/2  1/2  -1   3     -48.06894788       209090.580     0.998
                                                    -39.427     0.000

   8   2p3/2 -3/2  -2   9     -40.11732459       -35190.168    -0.998
   8   2p3/2 -1/2  -2   4     -40.11916377       -11643.931    -0.340
   8   2p1/2 -1/2   1   5     -40.75461325       -61965.273     0.339
   8   2p3/2  1/2  -2   3     -40.12101341        11816.179     0.325
   8   2p1/2  1/2   1   3     -40.75280453        61799.785    -0.324
   8   2p3/2  3/2  -2   3     -40.12287369        35183.509     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.49512652       -29945.488    -1.000
   8   3s1/2  1/2  -1   3      -4.51172982        29962.658     1.000
                                                     17.170    -0.000

   8   3p3/2 -3/2  -2  14      -2.38760955        -4286.317    -1.000
   8   3p3/2 -1/2  -2   4      -2.39228689        -1247.704    -0.499
   8   3p1/2 -1/2   1   5      -2.47587161        -7752.480     0.499
   8   3p3/2  1/2  -2   4      -2.39756141         1763.325     0.129
   8   3p1/2  1/2   1   4      -2.47057237         7232.975    -0.129
   8   3p3/2  3/2  -2   3      -2.40374399         4290.201     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.313
                                      (S)           -23.415
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001497


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340754962
                  INT       -0.0340754962     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002100869
                  INT       -0.0002100869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074617
                  INT        0.0000074617     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121907978
                  INT       -0.0121907978     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019615412
                  INT       -0.0019615412     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000944836
                  INT       -0.0000944836     RAT   1.0000000000
 IT   3  charge   DNS        0.0100558832
                  INT        0.0100558832     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045970330
                  INT       -0.0045970330     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000759253
                  INT        0.0000759253     RAT   1.0000000000
 IT   4  charge   DNS        0.0164319375
                  INT        0.0164319375     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039730491
                  INT       -0.0039730491     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143002
                  INT       -0.0000143002     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338712455
                  INT       -0.0338712455     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003524386
                  INT       -0.0003524386     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016121
                  INT        0.0000016121     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561052896
                  INT       -0.0561052896     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011700015
                  INT       -0.0011700015     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000053542
                  INT        0.0000053542     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557480506
                  INT       -0.0557480506     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003593151
                  INT       -0.0003593151     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001125990
                  INT       -0.0001125990     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443839215
                  INT       -0.0443839215     RAT   1.0000000000
 IT   8  spin     DNS        0.0060060408
                  INT        0.0060060408     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006243888
                  INT       -0.0006243888     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000068144
 <SCF>:     TOTDOSEF    27.3213015006  TOTDOSEFX   27.3213015006

 <CHRDNS>:  TOTNOS       9.0000068144  DQ           0.0000068144
 <CHRDNS>:  TOTDOS      27.3213015006  TOTDOSX     27.3213015006


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000681 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.70086553


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0024  -0.0006  -0.00000  0.00000    -1.71 s      0.01
  p    1.3743   1.5323    0.0321  -0.0011   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0505   0.0010  -0.00113 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0110   0.0007  -0.00019  0.00001   -0.01
 sum   3.1779   2.9604    0.0960   0.0001  -0.00082 -0.00001    -1.73 v+c   -1.72
 E_band         1.28616446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.11 s      1.51
  p    2.3239   0.6544   -0.0069  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5137   2.6100   -0.9109  -0.0162   0.04958 -0.00031    -0.02 cor    1.50
  f    0.3589   0.0666    0.0104   0.0006  -0.00007  0.00002   -0.01
 sum  20.3256   3.8942   -0.9053  -0.0173   0.04943 -0.00034    -3.19 v+c   -1.69
 E_band         2.23373516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0022  -0.0010  -0.00000  0.00000    -5.51 s      4.98
  p    2.1404   0.7210    0.0053  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9833   3.5947   -0.2898  -0.0527   0.01415  0.00075     0.39 cor    4.96
  f    0.3474   0.0633    0.0102   0.0006  -0.00008  0.00002   -0.01
 sum  18.5959   4.9860   -0.2721  -0.0549   0.01410  0.00073    -5.15 v+c   -0.20
 E_band         2.88151160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0023  -0.0013  -0.00000  0.00000    -7.26 s      8.07
  p    2.0712   0.7643    0.0102  -0.0021   0.00008 -0.00004    -0.01 ns    -0.04
  d   13.6202   4.5968    0.2706  -0.0828  -0.00971  0.00071     0.61 cor    8.03
  f    0.3357   0.0605    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  16.1511   6.0629    0.2931  -0.0856  -0.00970  0.00069    -6.66 v+c    1.37
 E_band         3.50835759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0111   0.0003  -0.00000 -0.00000     1.21 s      0.05
  p    1.3067   1.5378    0.0307  -0.0004  -0.00046  0.00001     0.01 ns     0.00
  d    1.7652   0.3787   -0.0107  -0.0018   0.00110 -0.00001     0.02 cor    0.05
  f    0.2962   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6115   3.0176    0.0313  -0.0024   0.00069 -0.00000     1.23 v+c    1.28
 E_band         1.25937294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0085  -0.0002  -0.00000  0.00000    -0.75 s      0.29
  p    1.6870   0.7342    0.0187  -0.0015  -0.00064  0.00001     0.02 ns    -0.00
  d   10.6864   2.5892    0.3133  -0.0027  -0.01526  0.00003     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8935   3.9424    0.3414  -0.0049  -0.01585  0.00003    -0.71 v+c   -0.41
 E_band         2.15482581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0087   0.0000  -0.00000 -0.00000     0.60 s     -1.44
  p    1.6150   0.7912    0.0211  -0.0011  -0.00063  0.00001     0.01 ns     0.01
  d   15.9019   3.5850    0.5957   0.0159  -0.02198 -0.00059    -0.22 cor   -1.44
  f    0.3109   0.0663    0.0007  -0.0005   0.00005 -0.00000    0.01
 sum  18.0283   5.0325    0.6262   0.0144  -0.02257 -0.00059     0.39 v+c   -1.04
 E_band         2.79599474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0090   0.0022  -0.00000 -0.00000    13.16 s    -23.41
  p    1.6075   0.8218    0.0192   0.0022  -0.00059 -0.00002    -0.05 ns     0.10
  d   21.5796   4.6091    1.1692   0.2377   0.06665 -0.00379    -2.47 cor  -23.31
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6927   6.1125    1.1982   0.2417   0.06610 -0.00382    10.64 v+c  -12.68
 E_band         3.44823475 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3213   9.0000             0.0214           -0.00071
 E_band         4.87956094 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960387053349784     
 <SCF>:   QEL    21.894228227224705     
 <SCF>:   QEL    22.985956169974617     
 <SCF>:   QEL    24.062906473934149     
 <SCF>:   QEL    13.017558851501914     
 <SCF>:   QEL    21.942448250748420     
 <SCF>:   QEL    23.032497526227861     
 <SCF>:   QEL    24.112527780440765     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00962   0.00674
       2   721  22  21.89423  -0.10577   0.00000    1  -0.00962   0.00674
       3   721  23  22.98596  -0.01404   0.00000    1  -0.00962   0.00674
       4   721  24  24.06291   0.06291   0.00000    1  -0.00962   0.00674
       5   721  13  13.01756   0.01756   0.00000    2   0.00962  -0.00674
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00962  -0.00674
       7   721  23  23.03250   0.03250  -0.00000    2   0.00962  -0.00674
       8   721  24  24.11253   0.11253   0.00000    2   0.00962  -0.00674

     total energy       -3090.30456092

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  2.0481D-04     B =  4.6492D-05
     rms-error for type  2:  V =  5.9351D-04     B =  1.0599D-04
     rms-error for type  3:  V =  1.7978D-04     B =  2.8494D-04
     rms-error for type  4:  V =  1.8800D-04     B =  3.0372D-04
     rms-error for type  5:  V =  3.2171D-04     B =  3.8385D-05
     rms-error for type  6:  V =  3.5014D-04     B =  2.8888D-05
     rms-error for type  7:  V =  1.8418D-04     B =  1.4376D-04
     rms-error for type  8:  V =  1.2297D-03     B =  4.8114D-04
     iter.  69     average:  V =  1.2297D-03     B =  4.8114D-04

     execution time for last iteration        14.190 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  69 ERR 0.123E-02 0.481E-03 EF  0.70087 -0.00000 D  27.321 M   0.0214  -0.0007
     ETOT      -3090.30456092    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386298     2     2    core     -
          Al     1  13   2  s  1/2      -6.750444     2     4    core     -
          Al     1  13   2  p  1/2      -3.993505
          Al     1  13   2  p  3/2      -3.961185     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616411     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126762     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682641
          Ti     2  22   2  p  3/2     -31.259639     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681037
          Ti     2  22   3  p  3/2      -1.632957     6    18    core     -

          V      3  23   1  s  1/2    -392.026978     2     2    core     -
          V      3  23   2  s  1/2     -42.982274     2     4    core     -
          V      3  23   2  p  1/2     -36.106640
          V      3  23   2  p  3/2     -35.586347     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073426
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202463     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736229
          Cr     4  24   2  p  3/2     -40.102638     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487742     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457512
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771709     2     4    core     -
          Al     5  13   2  p  1/2      -4.015027
          Al     5  13   2  p  3/2      -3.982670     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649958     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162923     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718513
          Ti     6  22   2  p  3/2     -31.295525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393324     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707598
          Ti     6  22   3  p  3/2      -1.659315     6    18    core     -

          V      7  23   1  s  1/2    -392.057504     2     2    core     -
          V      7  23   2  s  1/2     -43.013519     2     4    core     -
          V      7  23   2  p  1/2     -36.137788
          V      7  23   2  p  3/2     -35.617499     6    10    core     -
          V      7  23   3  s  1/2      -3.955797     2    12    core     -
          V      7  23   3  p  1/2      -2.098384
          V      7  23   3  p  3/2      -2.036808     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221107     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065398     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753699
          Cr     8  24   2  p  3/2     -40.120099     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503400     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472443
          Cr     8  24   3  p  3/2      -2.395650     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630885      -345271.194    -0.997
   1   1s1/2  1/2  -1   2    -109.38628774       345271.211     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045556       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75043257        23336.117     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96119809        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118904        -1182.046    -0.332
   1   2p1/2 -1/2   1   5      -3.99350000        -6003.968     0.332
   1   2p3/2  1/2  -2   3      -3.96117998         1180.386     0.334
   1   2p1/2  1/2   1   3      -3.99350905         6005.628    -0.334
   1   2p3/2  3/2  -2   3      -3.96117093         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61641659     -1761355.683    -0.992
   2   1s1/2  1/2  -1   2    -355.61640640      1761355.737     0.992
                                                      0.053    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692789      -154129.214    -0.999
   2   2s1/2  1/2  -1   3     -38.12659613       154130.979     0.999
                                                      1.765    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977214       -25846.380    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968346        -8620.052    -0.332
   2   2p1/2 -1/2   1   5     -31.68259771       -45063.822     0.331
   2   2p3/2  1/2  -2   3     -31.25959481         8610.977     0.333
   2   2p1/2  1/2   1   3     -31.68268470        45072.595    -0.332
   2   2p3/2  3/2  -2   3     -31.25950620        25846.680     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36520939       -21218.401    -1.000
   2   3s1/2  1/2  -1   3      -3.36423815        21218.143     1.000
                                                     -0.258     0.000

   2   3p3/2 -3/2  -2  14      -1.63343713        -2965.665    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311273        -1005.659    -0.315
   2   3p1/2 -1/2   1   5      -1.68088106        -5168.728     0.315
   2   3p3/2  1/2  -2   3      -1.63279267          972.394     0.351
   2   3p1/2  1/2   1   3      -1.68120158         5202.052    -0.351
   2   3p3/2  3/2  -2   3      -1.63247680         2965.596     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.548
                                      (S)             1.560
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000771

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698444     -2023733.170    -0.991
   3   1s1/2  1/2  -1   2    -392.02697069      2023733.367     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98292849      -180154.436    -0.998
   3   2s1/2  1/2  -1   3     -42.98161985       180161.600     0.998
                                                      7.164    -0.000

   3   2p3/2 -3/2  -2   9     -35.58686393       -30275.519    -0.998
   3   2p3/2 -1/2  -2   3     -35.58651917       -10108.880    -0.331
   3   2p1/2 -1/2   1   5     -36.10647208       -52997.302     0.330
   3   2p3/2  1/2  -2   3     -35.58617486        10075.301     0.334
   3   2p1/2  1/2   1   3     -36.10680929        53029.654    -0.334
   3   2p3/2  3/2  -2   3     -35.58583100        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93116521       -25386.659    -1.000
   3   3s1/2  1/2  -1   3      -3.92775919        25384.462     1.000
                                                     -2.197     0.000

   3   3p3/2 -3/2  -2  14      -2.01367840        -3598.860    -1.000
   3   3p3/2 -1/2  -2   4      -2.01252563        -1258.863    -0.284
   3   3p1/2 -1/2   1   5      -2.07291008        -6261.481     0.283
   3   3p3/2  1/2  -2   4      -2.01141538         1148.891     0.380
   3   3p1/2  1/2   1   4      -2.07402359         6371.955    -0.380
   3   3p3/2  3/2  -2   3      -2.01034327         3598.345     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.135
                                      (S)             5.163
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001039

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20247513     -2312158.819    -0.990
   4   1s1/2  1/2  -1   2    -430.20245025      2312159.250     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.04927571      -209101.874    -0.998
   4   2s1/2  1/2  -1   3     -48.04678377       209115.684     0.998
                                                     13.810    -0.000

   4   2p3/2 -3/2  -2   9     -40.10361669       -35185.273    -0.998
   4   2p3/2 -1/2  -2   3     -40.10296320       -11759.317    -0.330
   4   2p1/2 -1/2   1   5     -40.73591157       -61853.610     0.329
   4   2p3/2  1/2  -2   3     -40.10231102        11698.584     0.335
   4   2p1/2  1/2   1   3     -40.73654943        61911.976    -0.334
   4   2p3/2  3/2  -2   3     -40.10166015        35187.604     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49067413       -29941.606    -1.000
   4   3s1/2  1/2  -1   3      -4.48481029        29935.707     1.000
                                                     -5.899     0.000

   4   3p3/2 -3/2  -2  14      -2.38366462        -4284.744    -1.000
   4   3p3/2 -1/2  -2   4      -2.38166634        -1527.602    -0.265
   4   3p1/2 -1/2   1   5      -2.45665449        -7461.530     0.264
   4   3p3/2  1/2  -2   4      -2.37976968         1347.904     0.397
   4   3p1/2  1/2   1   4      -2.45855964         7642.553    -0.397
   4   3p3/2  3/2  -2   3      -2.37796056         4283.416     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.305
                                      (S)             8.342
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000707

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521026      -345275.695    -0.997
   5   1s1/2  1/2  -1   2    -109.41521584       345275.716     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170808       -23352.213    -1.000
   5   2s1/2  1/2  -1   2      -6.77170949        23352.240     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266923        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266947        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01502752        -6011.285     0.333
   5   2p3/2  1/2  -2   3      -3.98266971         1182.521     0.333
   5   2p1/2  1/2   1   3      -4.01502726         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98266995         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64996470     -1761353.512    -0.992
   6   1s1/2  1/2  -1   2    -355.64995226      1761353.568     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294478      -154128.493    -0.999
   6   2s1/2  1/2  -1   2     -38.16290185       154128.668     0.999
                                                      0.174    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554505       -25845.805    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553201        -8615.941    -0.333
   6   2p1/2 -1/2   1   5     -31.71850691       -45066.289     0.332
   6   2p3/2  1/2  -2   3     -31.29551898         8614.605     0.333
   6   2p1/2  1/2   1   3     -31.71851981        45067.598    -0.332
   6   2p3/2  3/2  -2   2     -31.29550594        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339286       -21260.922    -1.000
   6   3s1/2  1/2  -1   3      -3.39325561        21260.989     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938764        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933939         -994.353    -0.331
   6   3p1/2 -1/2   1   5      -1.70757410        -5200.258     0.330
   6   3p3/2  1/2  -2   3      -1.65929124          989.359     0.336
   6   3p1/2  1/2   1   3      -1.70762209         5205.219    -0.336
   6   3p3/2  3/2  -2   3      -1.65924318         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750751     -2023733.657    -0.991
   7   1s1/2  1/2  -1   2    -392.05749962      2023733.638     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01330766      -180159.265    -0.998
   7   2s1/2  1/2  -1   3     -43.01373005       180156.894     0.998
                                                     -2.371     0.000

   7   2p3/2 -3/2  -2   9     -35.61733464       -30276.160    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744409       -10086.653    -0.333
   7   2p1/2 -1/2   1   5     -36.13784156       -53018.347     0.332
   7   2p3/2  1/2  -2   3     -35.61755358        10097.329     0.332
   7   2p1/2  1/2   1   3     -36.13773444        53008.079    -0.331
   7   2p3/2  3/2  -2   3     -35.61766312        30275.757     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95525529       -25416.964    -1.000
   7   3s1/2  1/2  -1   3      -3.95633781        25417.794     1.000
                                                      0.830    -0.000

   7   3p3/2 -3/2  -2  14      -2.03628163        -3606.281    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662831        -1185.241    -0.348
   7   3p1/2 -1/2   1   5      -2.09856358        -6351.279     0.348
   7   3p3/2  1/2  -2   3      -2.03697893         1219.879     0.318
   7   3p1/2  1/2   1   3      -2.09821168         6316.435    -0.318
   7   3p3/2  3/2  -2   3      -2.03733363         3606.489     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.552
                                      (S)            -1.560
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000195

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22108936     -2312163.253    -0.990
   8   1s1/2  1/2  -1   2    -430.22112523      2312162.066     0.990
                                                     -1.187     0.000

   8   2s1/2 -1/2  -1   7     -48.06176639      -209130.643    -0.998
   8   2s1/2  1/2  -1   3     -48.06902935       209090.217     0.998
                                                    -40.426     0.000

   8   2p3/2 -3/2  -2   9     -40.11725425       -35190.285    -0.998
   8   2p3/2 -1/2  -2   4     -40.11913972       -11641.819    -0.340
   8   2p1/2 -1/2   1   5     -40.75463724       -61967.367     0.339
   8   2p3/2  1/2  -2   3     -40.12103618        11818.427     0.325
   8   2p1/2  1/2   1   3     -40.75278274        61797.691    -0.324
   8   2p3/2  3/2  -2   3     -40.12294382        35183.457     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49488762       -29945.221    -1.000
   8   3s1/2  1/2  -1   3      -4.51191221        29962.820     1.000
                                                     17.599    -0.000

   8   3p3/2 -3/2  -2  14      -2.38737863        -4286.256    -1.000
   8   3p3/2 -1/2  -2   4      -2.39215799        -1244.763    -0.503
   8   3p1/2 -1/2   1   5      -2.47594836        -7755.445     0.503
   8   3p3/2  1/2  -2   4      -2.39756107         1773.886     0.124
   8   3p1/2  1/2   1   4      -2.47051992         7222.342    -0.123
   8   3p3/2  3/2  -2   3      -2.40392264         4290.237     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.909
                                      (S)           -24.013
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001534


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340712906
                  INT       -0.0340712906     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002157107
                  INT       -0.0002157107     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000076525
                  INT        0.0000076525     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122044898
                  INT       -0.0122044898     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020123926
                  INT       -0.0020123926     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000968110
                  INT       -0.0000968110     RAT   1.0000000000
 IT   3  charge   DNS        0.0100617755
                  INT        0.0100617755     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047285359
                  INT       -0.0047285359     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000783908
                  INT        0.0000783908     RAT   1.0000000000
 IT   4  charge   DNS        0.0164402048
                  INT        0.0164402048     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040839981
                  INT       -0.0040839981     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000148873
                  INT       -0.0000148873     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338692729
                  INT       -0.0338692729     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003619740
                  INT       -0.0003619740     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016828
                  INT        0.0000016828     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560960000
                  INT       -0.0560960000     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012009098
                  INT       -0.0012009098     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058198
                  INT        0.0000058198     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557307087
                  INT       -0.0557307087     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003578032
                  INT       -0.0003578032     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001161632
                  INT       -0.0001161632     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443400518
                  INT       -0.0443400518     RAT   1.0000000000
 IT   8  spin     DNS        0.0061685827
                  INT        0.0061685827     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006398875
                  INT       -0.0006398875     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998938060
 <SCF>:     TOTDOSEF    27.3229997695  TOTDOSEFX   27.3229997695

 <CHRDNS>:  TOTNOS       8.9998938060  DQ          -0.0001061940
 <CHRDNS>:  TOTDOS      27.3229997695  TOTDOSX     27.3229997695


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010619 els.
 E_F CORRECTION      0.00000389
 NEW FERMI ENERGY    0.70086941


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0025  -0.0006  -0.00000  0.00000    -1.75 s      0.01
  p    1.3745   1.5323    0.0330  -0.0011   0.00051 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0519   0.0010  -0.00116 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0114   0.0007  -0.00019  0.00001   -0.01
 sum   3.1781   2.9604    0.0988   0.0001  -0.00084 -0.00001    -1.78 v+c   -1.77
 E_band         1.28618092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.19 s      1.56
  p    2.3245   0.6544   -0.0069  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5191   2.6101   -0.9371  -0.0167   0.05092 -0.00032    -0.02 cor    1.55
  f    0.3588   0.0666    0.0107   0.0006  -0.00007  0.00002   -0.01
 sum  20.3316   3.8943   -0.9312  -0.0177   0.05076 -0.00035    -3.27 v+c   -1.72
 E_band         2.23381238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0023  -0.0010  -0.00000  0.00000    -5.68 s      5.16
  p    2.1409   0.7211    0.0055  -0.0018   0.00003 -0.00004    -0.03 ns    -0.03
  d   15.9876   3.5947   -0.2974  -0.0544   0.01436  0.00078     0.40 cor    5.13
  f    0.3474   0.0633    0.0105   0.0006  -0.00008  0.00002   -0.01
 sum  18.6007   4.9860   -0.2791  -0.0566   0.01431  0.00076    -5.31 v+c   -0.18
 E_band         2.88156991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0024  -0.0013  -0.00000  0.00000    -7.48 s      8.34
  p    2.0717   0.7643    0.0106  -0.0022   0.00008 -0.00004    -0.01 ns    -0.04
  d   13.6226   4.5968    0.2793  -0.0855  -0.01019  0.00073     0.63 cor    8.30
  f    0.3357   0.0605    0.0102   0.0006  -0.00008  0.00002   -0.01
 sum  16.1540   6.0630    0.3026  -0.0884  -0.01018  0.00071    -6.87 v+c    1.43
 E_band         3.50841121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0114   0.0004  -0.00000 -0.00000     1.25 s      0.05
  p    1.3068   1.5378    0.0316  -0.0004  -0.00047  0.00001     0.01 ns     0.00
  d    1.7655   0.3787   -0.0109  -0.0019   0.00115 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6120   3.0176    0.0323  -0.0024   0.00073 -0.00000     1.28 v+c    1.33
 E_band         1.25939093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0087  -0.0002  -0.00000  0.00000    -0.76 s      0.30
  p    1.6873   0.7343    0.0194  -0.0015  -0.00066  0.00001     0.02 ns    -0.00
  d   10.6872   2.5892    0.3229  -0.0027  -0.01570  0.00003     0.02 cor    0.30
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8948   3.9425    0.3519  -0.0050  -0.01631  0.00003    -0.72 v+c   -0.42
 E_band         2.15486041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0090   0.0001  -0.00000 -0.00000     0.67 s     -1.56
  p    1.6154   0.7912    0.0218  -0.0011  -0.00065  0.00001     0.01 ns     0.01
  d   15.9023   3.5850    0.6146   0.0169  -0.02260 -0.00062    -0.23 cor   -1.55
  f    0.3109   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0291   5.0325    0.6461   0.0154  -0.02321 -0.00062     0.45 v+c   -1.10
 E_band         2.79602528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0092   0.0023  -0.00000 -0.00000    13.50 s    -24.01
  p    1.6078   0.8218    0.0199   0.0022  -0.00061 -0.00002    -0.05 ns     0.10
  d   21.5737   4.6088    1.2004   0.2438   0.06829 -0.00389    -2.53 cor  -23.91
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6872   6.1123    1.2304   0.2479   0.06773 -0.00391    10.92 v+c  -12.99
 E_band         3.44807174 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3230   9.0000             0.0219           -0.00073
 E_band         4.87958729 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960394722939068     
 <SCF>:   QEL    21.894340562227988     
 <SCF>:   QEL    22.986020854298818     
 <SCF>:   QEL    24.062973073974806     
 <SCF>:   QEL    13.017578858863297     
 <SCF>:   QEL    21.942483017404033     
 <SCF>:   QEL    23.032515677359225     
 <SCF>:   QEL    24.112253533354409     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00958   0.00671
       3   721  23  22.98602  -0.01398   0.00000    1  -0.00958   0.00671
       4   721  24  24.06297   0.06297  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01758   0.01758  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94248  -0.05752   0.00000    2   0.00958  -0.00671
       7   721  23  23.03252   0.03252  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11225   0.11225   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456106

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  1.7762D-04     B =  3.8410D-05
     rms-error for type  2:  V =  3.2772D-04     B =  9.0134D-05
     rms-error for type  3:  V =  1.6843D-04     B =  2.5902D-04
     rms-error for type  4:  V =  2.3725D-04     B =  3.0433D-04
     rms-error for type  5:  V =  3.2426D-04     B =  4.2036D-05
     rms-error for type  6:  V =  4.7066D-04     B =  2.9124D-05
     rms-error for type  7:  V =  4.4002D-04     B =  1.0560D-04
     rms-error for type  8:  V =  1.6595D-03     B =  4.9445D-04
     iter.  70     average:  V =  1.6595D-03     B =  4.9445D-04

     execution time for last iteration        14.313 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  70 ERR 0.166E-02 0.494E-03 EF  0.70087  0.00000 D  27.323 M   0.0219  -0.0007
     ETOT      -3090.30456106    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750447     2     4    core     -
          Al     1  13   2  p  1/2      -3.993507
          Al     1  13   2  p  3/2      -3.961187     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616338     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126729     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682603
          Ti     2  22   2  p  3/2     -31.259601     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364717     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681031
          Ti     2  22   3  p  3/2      -1.632951     6    18    core     -

          V      3  23   1  s  1/2    -392.026918     2     2    core     -
          V      3  23   2  s  1/2     -42.982252     2     4    core     -
          V      3  23   2  p  1/2     -36.106614
          V      3  23   2  p  3/2     -35.586321     6    10    core     -
          V      3  23   3  s  1/2      -3.929464     2    12    core     -
          V      3  23   3  p  1/2      -2.073428
          V      3  23   3  p  3/2      -2.012013     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202376     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048000     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736193
          Cr     4  24   2  p  3/2     -40.102602     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487745     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457515
          Cr     4  24   3  p  3/2      -2.380815     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649934     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718507
          Ti     6  22   2  p  3/2     -31.295519     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393327     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707601
          Ti     6  22   3  p  3/2      -1.659318     6    18    core     -

          V      7  23   1  s  1/2    -392.057477     2     2    core     -
          V      7  23   2  s  1/2     -43.013516     2     4    core     -
          V      7  23   2  p  1/2     -36.137782
          V      7  23   2  p  3/2     -35.617493     6    10    core     -
          V      7  23   3  s  1/2      -3.955801     2    12    core     -
          V      7  23   3  p  1/2      -2.098388
          V      7  23   3  p  3/2      -2.036812     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221060     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065405     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753699
          Cr     8  24   2  p  3/2     -40.120100     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503422     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472463
          Cr     8  24   3  p  3/2      -2.395671     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630482      -345271.187    -0.997
   1   1s1/2  1/2  -1   2    -109.38628422       345271.203     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045798       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75043553        23336.112     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96120021        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119136        -1182.027    -0.332
   1   2p1/2 -1/2   1   5      -3.99350251        -6003.985     0.332
   1   2p3/2  1/2  -2   3      -3.96118251         1180.404     0.334
   1   2p1/2  1/2   1   3      -3.99351136         6005.607    -0.334
   1   2p3/2  3/2  -2   3      -3.96117367         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634333     -1761355.632    -0.992
   2   1s1/2  1/2  -1   2    -355.61633334      1761355.684     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12688903      -154129.167    -0.999
   2   2s1/2  1/2  -1   3     -38.12656803       154130.874     0.999
                                                      1.707    -0.000

   2   2p3/2 -3/2  -2  10     -31.25972995       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964413        -8619.899    -0.332
   2   2p1/2 -1/2   1   5     -31.68256089       -45063.934     0.331
   2   2p3/2  1/2  -2   3     -31.25955834         8611.117     0.333
   2   2p1/2  1/2   1   3     -31.68264507        45072.423    -0.332
   2   2p3/2  3/2  -2   3     -31.25947259        25846.657     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36518707       -21218.369    -1.000
   2   3s1/2  1/2  -1   3      -3.36424739        21218.119     1.000
                                                     -0.249     0.000

   2   3p3/2 -3/2  -2  14      -1.63341548        -2965.658    -1.000
   2   3p3/2 -1/2  -2   4      -1.63310174        -1005.086    -0.316
   2   3p1/2 -1/2   1   5      -1.68087983        -5169.290     0.316
   2   3p3/2  1/2  -2   3      -1.63279208          972.901     0.350
   2   3p1/2  1/2   1   3      -1.68118995         5201.532    -0.350
   2   3p3/2  3/2  -2   3      -1.63248633         2965.592     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.498
                                      (S)             1.509
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000747

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02692493     -2023733.121    -0.991
   3   1s1/2  1/2  -1   2    -392.02691150      2023733.312     0.991
                                                      0.190    -0.000

   3   2s1/2 -1/2  -1   7     -42.98288300      -180154.490    -0.998
   3   2s1/2  1/2  -1   3     -42.98162121       180161.396     0.998
                                                      6.906    -0.000

   3   2p3/2 -3/2  -2   9     -35.58681916       -30275.524    -0.998
   3   2p3/2 -1/2  -2   3     -35.58648674       -10108.271    -0.331
   3   2p1/2 -1/2   1   5     -36.10645144       -52997.854     0.330
   3   2p3/2  1/2  -2   3     -35.58615474        10075.892     0.334
   3   2p1/2  1/2   1   3     -36.10677660        53029.050    -0.333
   3   2p3/2  3/2  -2   3     -35.58582315        30276.692     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93110596       -25386.600    -1.000
   3   3s1/2  1/2  -1   3      -3.92782179        25384.484     1.000
                                                     -2.117     0.000

   3   3p3/2 -3/2  -2  14      -2.01362047        -3598.847    -1.000
   3   3p3/2 -1/2  -2   4      -2.01251035        -1256.587    -0.285
   3   3p1/2 -1/2   1   5      -2.07292874        -6263.759     0.285
   3   3p3/2  1/2  -2   4      -2.01143969         1150.555     0.379
   3   3p1/2  1/2   1   4      -2.07400253         6370.274    -0.378
   3   3p3/2  3/2  -2   3      -2.01040458         3598.351     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.953
                                      (S)             4.980
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238788     -2312158.742    -0.990
   4   1s1/2  1/2  -1   2    -430.20236382      2312159.158     0.990
                                                      0.416    -0.000

   4   2s1/2 -1/2  -1   7     -48.04920223      -209102.001    -0.998
   4   2s1/2  1/2  -1   3     -48.04679871       209115.321     0.998
                                                     13.320    -0.000

   4   2p3/2 -3/2  -2   9     -40.10354608       -35185.287    -0.998
   4   2p3/2 -1/2  -2   3     -40.10291581       -11758.221    -0.330
   4   2p1/2 -1/2   1   5     -40.73588632       -61854.607     0.329
   4   2p3/2  1/2  -2   3     -40.10228677        11699.643     0.335
   4   2p1/2  1/2   1   3     -40.73650157        61910.903    -0.334
   4   2p3/2  3/2  -2   3     -40.10165894        35187.535     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057313       -29941.483    -1.000
   4   3s1/2  1/2  -1   3      -4.48491678        29935.799     1.000
                                                     -5.684     0.000

   4   3p3/2 -3/2  -2  14      -2.38356622        -4284.717    -1.000
   4   3p3/2 -1/2  -2   4      -2.38164196        -1523.738    -0.267
   4   3p1/2 -1/2   1   5      -2.45668380        -7465.413     0.267
   4   3p3/2  1/2  -2   4      -2.37981202         1350.420     0.395
   4   3p1/2  1/2   1   4      -2.45852192         7640.008    -0.395
   4   3p3/2  3/2  -2   3      -2.37806379         4283.438     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.015
                                      (S)             8.052
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000682

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521083      -345275.694    -0.997
   5   1s1/2  1/2  -1   2    -109.41521608       345275.714     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170621       -23352.216    -1.000
   5   2s1/2  1/2  -1   2      -6.77170739        23352.242     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266771        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266787        -1182.485    -0.333
   5   2p1/2 -1/2   1   6      -4.01502584        -6011.278     0.333
   5   2p3/2  1/2  -2   3      -3.98266802         1182.514     0.333
   5   2p1/2  1/2   1   3      -4.01502566         6011.243    -0.333
   5   2p3/2  3/2  -2   2      -3.98266818         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993985     -1761353.483    -0.992
   6   1s1/2  1/2  -1   2    -355.64992781      1761353.537     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294085      -154128.458    -0.999
   6   2s1/2  1/2  -1   2     -38.16289813       154128.634     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553889       -25845.796    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552596        -8615.933    -0.333
   6   2p1/2 -1/2   1   5     -31.71850081       -45066.280     0.332
   6   2p3/2  1/2  -2   3     -31.29551303         8614.607     0.333
   6   2p1/2  1/2   1   3     -31.71851360        45067.578    -0.332
   6   2p3/2  3/2  -2   2     -31.29550010        25845.824     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339537       -21260.926    -1.000
   6   3s1/2  1/2  -1   3      -3.39325904        21260.990     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938979        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934193         -994.333    -0.331
   6   3p1/2 -1/2   1   5      -1.70757705        -5200.279     0.330
   6   3p3/2  1/2  -2   3      -1.65929418          989.380     0.336
   6   3p1/2  1/2   1   3      -1.70762465         5205.200    -0.336
   6   3p3/2  3/2  -2   3      -1.65924651         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.294
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000236

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748118     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05747356      2023733.605     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01331802      -180159.148    -0.998
   7   2s1/2  1/2  -1   3     -43.01371346       180156.928     0.998
                                                     -2.220     0.000

   7   2p3/2 -3/2  -2   9     -35.61733956       -30276.137    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744200       -10086.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13783232       -53018.002     0.332
   7   2p3/2  1/2  -2   3     -35.61754447        10096.983     0.332
   7   2p1/2  1/2   1   3     -36.13773208        53008.392    -0.331
   7   2p3/2  3/2  -2   3     -35.61764699        30275.760     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95529480       -25416.994    -1.000
   7   3s1/2  1/2  -1   3      -3.95630786        25417.773     1.000
                                                      0.779    -0.000

   7   3p3/2 -3/2  -2  14      -2.03631991        -3606.288    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664452        -1186.302    -0.347
   7   3p1/2 -1/2   1   5      -2.09855622        -6350.214     0.347
   7   3p3/2  1/2  -2   3      -2.03697258         1218.710     0.319
   7   3p1/2  1/2   1   3      -2.09822694         6317.612    -0.319
   7   3p3/2  3/2  -2   3      -2.03730420         3606.484     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.450
                                      (S)            -1.458
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000180

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22104291     -2312163.155    -0.990
   8   1s1/2  1/2  -1   2    -430.22107784      2312162.000     0.990
                                                     -1.154     0.000

   8   2s1/2 -1/2  -1   7     -48.06187407      -209129.980    -0.998
   8   2s1/2  1/2  -1   3     -48.06893568       209090.675     0.998
                                                    -39.305     0.000

   8   2p3/2 -3/2  -2   9     -40.11733409       -35190.166    -0.998
   8   2p3/2 -1/2  -2   4     -40.11916759       -11644.195    -0.340
   8   2p1/2 -1/2   1   5     -40.75461142       -61965.037     0.339
   8   2p3/2  1/2  -2   3     -40.12101148        11815.907     0.325
   8   2p1/2  1/2   1   3     -40.75280833        61800.064    -0.324
   8   2p3/2  3/2  -2   3     -40.12286594        35183.527     0.998
                                                      0.100     0.000

   8   3s1/2 -1/2  -1  11      -4.49514594       -29945.504    -1.000
   8   3s1/2  1/2  -1   3      -4.51169787        29962.620     1.000
                                                     17.115    -0.000

   8   3p3/2 -3/2  -2  14      -2.38762868        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.39229355        -1248.066    -0.499
   8   3p1/2 -1/2   1   5      -2.47585327        -7752.107     0.499
   8   3p3/2  1/2  -2   4      -2.39755238         1762.045     0.130
   8   3p1/2  1/2   1   4      -2.47056978         7234.257    -0.130
   8   3p3/2  3/2  -2   3      -2.40371325         4290.192     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.242
                                      (S)           -23.344
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001493


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340765393
                  INT       -0.0340765393     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002096048
                  INT       -0.0002096048     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074467
                  INT        0.0000074467     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121835803
                  INT       -0.0121835803     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019571210
                  INT       -0.0019571210     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000941775
                  INT       -0.0000941775     RAT   1.0000000000
 IT   3  charge   DNS        0.0100580099
                  INT        0.0100580099     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045866431
                  INT       -0.0045866431     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000757744
                  INT        0.0000757744     RAT   1.0000000000
 IT   4  charge   DNS        0.0164311631
                  INT        0.0164311631     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039635476
                  INT       -0.0039635476     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143000
                  INT       -0.0000143000     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338716630
                  INT       -0.0338716630     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003516258
                  INT       -0.0003516258     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016142
                  INT        0.0000016142     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561068783
                  INT       -0.0561068783     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011672029
                  INT       -0.0011672029     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000053912
                  INT        0.0000053912     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557515449
                  INT       -0.0557515449     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003564447
                  INT       -0.0003564447     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001124891
                  INT       -0.0001124891     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443950788
                  INT       -0.0443950788     RAT   1.0000000000
 IT   8  spin     DNS        0.0059889374
                  INT        0.0059889374     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006227899
                  INT       -0.0006227899     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000536401
 <SCF>:     TOTDOSEF    27.3199628205  TOTDOSEFX   27.3199628205

 <CHRDNS>:  TOTNOS       9.0000536401  DQ           0.0000536401
 <CHRDNS>:  TOTDOS      27.3199628205  TOTDOSX     27.3199628205


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005364 els.
 E_F CORRECTION     -0.00000196
 NEW FERMI ENERGY    0.70086745


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0024  -0.0006  -0.00000  0.00000    -1.70 s      0.01
  p    1.3742   1.5323    0.0320  -0.0011   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0504   0.0010  -0.00113 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0110   0.0007  -0.00019  0.00001   -0.01
 sum   3.1778   2.9604    0.0958   0.0001  -0.00082 -0.00001    -1.72 v+c   -1.72
 E_band         1.28616909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.10 s      1.51
  p    2.3237   0.6544   -0.0068  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5130   2.6100   -0.9088  -0.0162   0.04946 -0.00031    -0.02 cor    1.50
  f    0.3588   0.0666    0.0103   0.0006  -0.00007  0.00002   -0.01
 sum  20.3246   3.8943   -0.9032  -0.0172   0.04930 -0.00034    -3.18 v+c   -1.68
 E_band         2.23377989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0022  -0.0010  -0.00000  0.00000    -5.50 s      4.98
  p    2.1402   0.7210    0.0053  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9821   3.5947   -0.2889  -0.0526   0.01407  0.00075     0.39 cor    4.95
  f    0.3474   0.0633    0.0102   0.0006  -0.00008  0.00002   -0.01
 sum  18.5944   4.9860   -0.2713  -0.0548   0.01403  0.00073    -5.14 v+c   -0.19
 E_band         2.88153981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0023  -0.0013  -0.00000  0.00000    -7.24 s      8.05
  p    2.0710   0.7643    0.0102  -0.0021   0.00008 -0.00003    -0.01 ns    -0.04
  d   13.6191   4.5968    0.2700  -0.0826  -0.00971  0.00070     0.61 cor    8.02
  f    0.3357   0.0605    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  16.1497   6.0629    0.2924  -0.0854  -0.00970  0.00069    -6.65 v+c    1.37
 E_band         3.50838448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0111   0.0003  -0.00000 -0.00000     1.21 s      0.05
  p    1.3066   1.5378    0.0306  -0.0004  -0.00046  0.00001     0.01 ns     0.00
  d    1.7651   0.3787   -0.0107  -0.0018   0.00110 -0.00001     0.02 cor    0.05
  f    0.2962   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6113   3.0176    0.0313  -0.0024   0.00069 -0.00000     1.23 v+c    1.28
 E_band         1.25937950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0085  -0.0002  -0.00000  0.00000    -0.75 s      0.29
  p    1.6868   0.7342    0.0187  -0.0015  -0.00064  0.00001     0.02 ns    -0.00
  d   10.6859   2.5892    0.3127  -0.0027  -0.01523  0.00003     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8929   3.9425    0.3408  -0.0049  -0.01582  0.00003    -0.70 v+c   -0.41
 E_band         2.15483897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0087   0.0000  -0.00000 -0.00000     0.61 s     -1.46
  p    1.6149   0.7912    0.0210  -0.0011  -0.00063  0.00001     0.01 ns     0.01
  d   15.9014   3.5850    0.5948   0.0160  -0.02194 -0.00060    -0.22 cor   -1.45
  f    0.3109   0.0663    0.0007  -0.0005   0.00005 -0.00000    0.01
 sum  18.0276   5.0325    0.6253   0.0145  -0.02252 -0.00059     0.40 v+c   -1.05
 E_band         2.79600308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0089   0.0022  -0.00000 -0.00000    13.12 s    -23.34
  p    1.6074   0.8218    0.0192   0.0022  -0.00059 -0.00002    -0.05 ns     0.10
  d   21.5795   4.6090    1.1665   0.2369   0.06641 -0.00378    -2.46 cor  -23.24
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6924   6.1124    1.1955   0.2410   0.06586 -0.00381    10.61 v+c  -12.64
 E_band         3.44817117 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3200   9.0000             0.0213           -0.00071
 E_band         4.87957260 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960389229535920     
 <SCF>:   QEL    21.894291948470340     
 <SCF>:   QEL    22.985990932009443     
 <SCF>:   QEL    24.062939039648956     
 <SCF>:   QEL    13.017566394464447     
 <SCF>:   QEL    21.942463355442047     
 <SCF>:   QEL    23.032502813657487     
 <SCF>:   QEL    24.112401028820599     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00960   0.00672
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00960   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00960   0.00672
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00960   0.00672
       5   721  13  13.01757   0.01757   0.00000    2   0.00960  -0.00672
       6   721  22  21.94246  -0.05754   0.00000    2   0.00960  -0.00672
       7   721  23  23.03250   0.03250  -0.00000    2   0.00960  -0.00672
       8   721  24  24.11240   0.11240   0.00000    2   0.00960  -0.00672

     total energy       -3090.30456091

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  2.3992D-05     B =  4.4076D-05
     rms-error for type  2:  V =  6.9290D-05     B =  1.0033D-04
     rms-error for type  3:  V =  3.6996D-05     B =  2.7626D-04
     rms-error for type  4:  V =  3.6307D-05     B =  3.0460D-04
     rms-error for type  5:  V =  4.3170D-05     B =  3.9243D-05
     rms-error for type  6:  V =  4.7846D-05     B =  2.8643D-05
     rms-error for type  7:  V =  9.7380D-05     B =  1.3167D-04
     rms-error for type  8:  V =  1.7271D-04     B =  4.7939D-04
     iter.  71     average:  V =  1.7271D-04     B =  4.7939D-04

     execution time for last iteration        14.171 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  71 ERR 0.173E-03 0.479E-03 EF  0.70087 -0.00000 D  27.320 M   0.0213  -0.0007
     ETOT      -3090.30456091    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750446     2     4    core     -
          Al     1  13   2  p  1/2      -3.993507
          Al     1  13   2  p  3/2      -3.961187     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126731     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682606
          Ti     2  22   2  p  3/2     -31.259604     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364717     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681031
          Ti     2  22   3  p  3/2      -1.632951     6    18    core     -

          V      3  23   1  s  1/2    -392.026924     2     2    core     -
          V      3  23   2  s  1/2     -42.982254     2     4    core     -
          V      3  23   2  p  1/2     -36.106616
          V      3  23   2  p  3/2     -35.586323     6    10    core     -
          V      3  23   3  s  1/2      -3.929463     2    12    core     -
          V      3  23   3  p  1/2      -2.073428
          V      3  23   3  p  3/2      -2.012012     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202386     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736197
          Cr     4  24   2  p  3/2     -40.102606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487744     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457514
          Cr     4  24   3  p  3/2      -2.380814     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649937     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162920     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718508
          Ti     6  22   2  p  3/2     -31.295520     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393327     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707600
          Ti     6  22   3  p  3/2      -1.659318     6    18    core     -

          V      7  23   1  s  1/2    -392.057481     2     2    core     -
          V      7  23   2  s  1/2     -43.013516     2     4    core     -
          V      7  23   2  p  1/2     -36.137783
          V      7  23   2  p  3/2     -35.617494     6    10    core     -
          V      7  23   3  s  1/2      -3.955801     2    12    core     -
          V      7  23   3  p  1/2      -2.098387
          V      7  23   3  p  3/2      -2.036811     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221066     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065404     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753699
          Cr     8  24   2  p  3/2     -40.120099     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503419     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472461
          Cr     8  24   3  p  3/2      -2.395668     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630530      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38628469       345271.205     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045772       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75043526        23336.112     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96119995        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119110        -1182.027    -0.332
   1   2p1/2 -1/2   1   5      -3.99350224        -6003.985     0.332
   1   2p3/2  1/2  -2   3      -3.96118224         1180.403     0.334
   1   2p1/2  1/2   1   3      -3.99351110         6005.607    -0.334
   1   2p3/2  3/2  -2   3      -3.96117340         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634936     -1761355.637    -0.992
   2   1s1/2  1/2  -1   2    -355.61633937      1761355.689     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689131      -154129.173    -0.999
   2   2s1/2  1/2  -1   3     -38.12656997       154130.882     0.999
                                                      1.709    -0.000

   2   2p3/2 -3/2  -2  10     -31.25973263       -25846.370    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964671        -8619.904    -0.332
   2   2p1/2 -1/2   1   5     -31.68256341       -45063.932     0.331
   2   2p3/2  1/2  -2   3     -31.25956083         8611.113     0.333
   2   2p1/2  1/2   1   3     -31.68264768        45072.431    -0.332
   2   2p3/2  3/2  -2   3     -31.25947499        25846.659     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36518753       -21218.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36424684        21218.120     1.000
                                                     -0.250     0.000

   2   3p3/2 -3/2  -2  14      -1.63341596        -2965.658    -1.000
   2   3p3/2 -1/2  -2   4      -1.63310188        -1005.104    -0.316
   2   3p1/2 -1/2   1   5      -1.68087965        -5169.272     0.316
   2   3p3/2  1/2  -2   3      -1.63279188          972.885     0.350
   2   3p1/2  1/2   1   3      -1.68119010         5201.549    -0.350
   2   3p3/2  3/2  -2   3      -1.63248581         2965.592     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.499
                                      (S)             1.511
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000748

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693033     -2023733.127    -0.991
   3   1s1/2  1/2  -1   2    -392.02691690      2023733.317     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98288543      -180154.493    -0.998
   3   2s1/2  1/2  -1   3     -42.98162178       180161.409     0.998
                                                      6.917    -0.000

   3   2p3/2 -3/2  -2   9     -35.58682184       -30275.525    -0.998
   3   2p3/2 -1/2  -2   3     -35.58648893       -10108.296    -0.331
   3   2p1/2 -1/2   1   5     -36.10645317       -52997.834     0.330
   3   2p3/2  1/2  -2   3     -35.58615643        10075.869     0.334
   3   2p1/2  1/2   1   3     -36.10677881        53029.075    -0.333
   3   2p3/2  3/2  -2   3     -35.58582435        30276.695     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93110772       -25386.602    -1.000
   3   3s1/2  1/2  -1   3      -3.92781872        25384.483     1.000
                                                     -2.120     0.000

   3   3p3/2 -3/2  -2  14      -2.01362222        -3598.848    -1.000
   3   3p3/2 -1/2  -2   4      -2.01251041        -1256.677    -0.285
   3   3p1/2 -1/2   1   5      -2.07292744        -6263.668     0.285
   3   3p3/2  1/2  -2   4      -2.01143818         1150.489     0.379
   3   3p1/2  1/2   1   4      -2.07400281         6370.341    -0.378
   3   3p3/2  3/2  -2   3      -2.01040160         3598.351     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.960
                                      (S)             4.987
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20239785     -2312158.751    -0.990
   4   1s1/2  1/2  -1   2    -430.20237376      2312159.168     0.990
                                                      0.417    -0.000

   4   2s1/2 -1/2  -1   7     -48.04920686      -209102.007    -0.998
   4   2s1/2  1/2  -1   3     -48.04680042       209115.343     0.998
                                                     13.336    -0.000

   4   2p3/2 -3/2  -2   9     -40.10355119       -35185.289    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292015       -11758.258    -0.330
   4   2p1/2 -1/2   1   5     -40.73588998       -61854.578     0.329
   4   2p3/2  1/2  -2   3     -40.10229034        11699.609     0.335
   4   2p1/2  1/2   1   3     -40.73650597        61910.943    -0.334
   4   2p3/2  3/2  -2   3     -40.10166175        35187.540     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057600       -29941.487    -1.000
   4   3s1/2  1/2  -1   3      -4.48491279        29935.796     1.000
                                                     -5.692     0.000

   4   3p3/2 -3/2  -2  14      -2.38356905        -4284.718    -1.000
   4   3p3/2 -1/2  -2   4      -2.38164235        -1523.865    -0.267
   4   3p1/2 -1/2   1   5      -2.45668241        -7465.285     0.267
   4   3p3/2  1/2  -2   4      -2.37981021         1350.336     0.395
   4   3p1/2  1/2   1   4      -2.45852274         7640.092    -0.395
   4   3p3/2  3/2  -2   3      -2.37805996         4283.437     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.025
                                      (S)             8.061
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000683

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521081      -345275.695    -0.997
   5   1s1/2  1/2  -1   2    -109.41521607       345275.715     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170636       -23352.215    -1.000
   5   2s1/2  1/2  -1   2      -6.77170755        23352.241     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266780        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266796        -1182.484    -0.333
   5   2p1/2 -1/2   1   6      -4.01502593        -6011.278     0.333
   5   2p3/2  1/2  -2   3      -3.98266811         1182.514     0.333
   5   2p1/2  1/2   1   3      -4.01502575         6011.243    -0.333
   5   2p3/2  3/2  -2   2      -3.98266827         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994271     -1761353.487    -0.992
   6   1s1/2  1/2  -1   2    -355.64993066      1761353.541     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294092      -154128.463    -0.999
   6   2s1/2  1/2  -1   2     -38.16289818       154128.638     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553925       -25845.797    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552631        -8615.934    -0.333
   6   2p1/2 -1/2   1   5     -31.71850118       -45066.282     0.332
   6   2p3/2  1/2  -2   3     -31.29551338         8614.608     0.333
   6   2p1/2  1/2   1   3     -31.71851397        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29550044        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339471       -21260.925    -1.000
   6   3s1/2  1/2  -1   3      -3.39325832        21260.989     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938919        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934132         -994.334    -0.331
   6   3p1/2 -1/2   1   5      -1.70757640        -5200.278     0.330
   6   3p3/2  1/2  -2   3      -1.65929354          989.378     0.336
   6   3p1/2  1/2   1   3      -1.70762402         5205.201    -0.336
   6   3p3/2  3/2  -2   3      -1.65924585         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.294
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000237

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748486     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05747722      2023733.610     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.01331743      -180159.160    -0.998
   7   2s1/2  1/2  -1   3     -43.01371501       180156.928     0.998
                                                     -2.232     0.000

   7   2p3/2 -3/2  -2   9     -35.61733955       -30276.140    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744255       -10086.964    -0.333
   7   2p1/2 -1/2   1   5     -36.13783345       -53018.030     0.332
   7   2p3/2  1/2  -2   3     -35.61754558        10097.011     0.332
   7   2p1/2  1/2   1   3     -36.13773266        53008.368    -0.331
   7   2p3/2  3/2  -2   3     -35.61764866        30275.760     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95529125       -25416.992    -1.000
   7   3s1/2  1/2  -1   3      -3.95630986        25417.774     1.000
                                                      0.783    -0.000

   7   3p3/2 -3/2  -2  14      -2.03631647        -3606.287    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664285        -1186.217    -0.347
   7   3p1/2 -1/2   1   5      -2.09855644        -6350.299     0.347
   7   3p3/2  1/2  -2   3      -2.03697272         1218.804     0.319
   7   3p1/2  1/2   1   3      -2.09822535         6317.517    -0.319
   7   3p3/2  3/2  -2   3      -2.03730619         3606.484     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.459
                                      (S)            -1.466
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000182

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22104817     -2312163.165    -0.990
   8   1s1/2  1/2  -1   2    -430.22108310      2312162.010     0.990
                                                     -1.155     0.000

   8   2s1/2 -1/2  -1   7     -48.06187095      -209130.003    -0.998
   8   2s1/2  1/2  -1   3     -48.06893655       209090.676     0.998
                                                    -39.327     0.000

   8   2p3/2 -3/2  -2   9     -40.11733212       -35190.171    -0.998
   8   2p3/2 -1/2  -2   4     -40.11916665       -11644.149    -0.340
   8   2p1/2 -1/2   1   5     -40.75461159       -61965.087     0.339
   8   2p3/2  1/2  -2   3     -40.12101158        11815.957     0.325
   8   2p1/2  1/2   1   3     -40.75280748        61800.021    -0.324
   8   2p3/2  3/2  -2   3     -40.12286710        35183.528     0.998
                                                      0.100     0.000

   8   3s1/2 -1/2  -1  11      -4.49513859       -29945.493    -1.000
   8   3s1/2  1/2  -1   3      -4.51169994        29962.618     1.000
                                                     17.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.38762168        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.39228884        -1247.999    -0.499
   8   3p1/2 -1/2   1   5      -2.47585312        -7752.172     0.499
   8   3p3/2  1/2  -2   4      -2.39755056         1762.280     0.130
   8   3p1/2  1/2   1   4      -2.47056674         7234.018    -0.129
   8   3p3/2  3/2  -2   3      -2.40371541         4290.192     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.256
                                      (S)           -23.357
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001494


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340755639
                  INT       -0.0340755639     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002098189
                  INT       -0.0002098189     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074503
                  INT        0.0000074503     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121868631
                  INT       -0.0121868631     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019575448
                  INT       -0.0019575448     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000942839
                  INT       -0.0000942839     RAT   1.0000000000
 IT   3  charge   DNS        0.0100593544
                  INT        0.0100593544     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045903164
                  INT       -0.0045903164     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000758470
                  INT        0.0000758470     RAT   1.0000000000
 IT   4  charge   DNS        0.0164350296
                  INT        0.0164350296     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039667756
                  INT       -0.0039667756     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143288
                  INT       -0.0000143288     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338710704
                  INT       -0.0338710704     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003518791
                  INT       -0.0003518791     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016170
                  INT        0.0000016170     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561044419
                  INT       -0.0561044419     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011681576
                  INT       -0.0011681576     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000054374
                  INT        0.0000054374     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557478448
                  INT       -0.0557478448     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003561244
                  INT       -0.0003561244     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001125870
                  INT       -0.0001125870     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443911266
                  INT       -0.0443911266     RAT   1.0000000000
 IT   8  spin     DNS        0.0059922742
                  INT        0.0059922742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006230879
                  INT       -0.0006230879     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999845896
 <SCF>:     TOTDOSEF    27.3206589415  TOTDOSEFX   27.3206589415

 <CHRDNS>:  TOTNOS       8.9999845896  DQ          -0.0000154104
 <CHRDNS>:  TOTDOS      27.3206589415  TOTDOSX     27.3206589415


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001541 els.
 E_F CORRECTION      0.00000056
 NEW FERMI ENERGY    0.70086801


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0024  -0.0006  -0.00000  0.00000    -1.70 s      0.01
  p    1.3742   1.5323    0.0320  -0.0011   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0504   0.0010  -0.00113 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0110   0.0007  -0.00019  0.00001   -0.01
 sum   3.1778   2.9604    0.0959   0.0001  -0.00082 -0.00001    -1.73 v+c   -1.72
 E_band         1.28617122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.10 s      1.51
  p    2.3239   0.6544   -0.0068  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5141   2.6101   -0.9096  -0.0162   0.04949 -0.00031    -0.02 cor    1.50
  f    0.3588   0.0666    0.0104   0.0006  -0.00007  0.00002   -0.01
 sum  20.3259   3.8943   -0.9040  -0.0172   0.04933 -0.00034    -3.18 v+c   -1.68
 E_band         2.23378778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0022  -0.0010  -0.00000  0.00000    -5.50 s      4.99
  p    2.1403   0.7211    0.0053  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9833   3.5947   -0.2892  -0.0527   0.01407  0.00075     0.39 cor    4.96
  f    0.3474   0.0633    0.0102   0.0006  -0.00008  0.00002   -0.01
 sum  18.5958   4.9860   -0.2715  -0.0548   0.01403  0.00073    -5.15 v+c   -0.19
 E_band         2.88154666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0023  -0.0013  -0.00000  0.00000    -7.25 s      8.06
  p    2.0711   0.7643    0.0102  -0.0021   0.00008 -0.00003    -0.01 ns    -0.04
  d   13.6199   4.5968    0.2702  -0.0827  -0.00973  0.00071     0.61 cor    8.02
  f    0.3357   0.0605    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  16.1508   6.0629    0.2926  -0.0855  -0.00973  0.00069    -6.66 v+c    1.37
 E_band         3.50839265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0111   0.0003  -0.00000 -0.00000     1.21 s      0.05
  p    1.3066   1.5378    0.0306  -0.0004  -0.00046  0.00001     0.01 ns     0.00
  d    1.7652   0.3787   -0.0107  -0.0018   0.00110 -0.00001     0.02 cor    0.05
  f    0.2962   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6114   3.0176    0.0313  -0.0024   0.00070 -0.00000     1.23 v+c    1.28
 E_band         1.25938171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0085  -0.0002  -0.00000  0.00000    -0.75 s      0.29
  p    1.6869   0.7342    0.0187  -0.0015  -0.00064  0.00001     0.02 ns    -0.00
  d   10.6861   2.5892    0.3130  -0.0027  -0.01525  0.00003     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8932   3.9425    0.3410  -0.0049  -0.01583  0.00003    -0.70 v+c   -0.41
 E_band         2.15484299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0087   0.0000  -0.00000 -0.00000     0.61 s     -1.47
  p    1.6150   0.7912    0.0210  -0.0011  -0.00063  0.00001     0.01 ns     0.01
  d   15.9014   3.5850    0.5954   0.0160  -0.02195 -0.00060    -0.22 cor   -1.46
  f    0.3109   0.0663    0.0007  -0.0005   0.00005 -0.00000    0.01
 sum  18.0277   5.0325    0.6259   0.0146  -0.02254 -0.00060     0.41 v+c   -1.05
 E_band         2.79600644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0089   0.0022  -0.00000 -0.00000    13.13 s    -23.36
  p    1.6075   0.8218    0.0192   0.0022  -0.00059 -0.00002    -0.05 ns     0.10
  d   21.5789   4.6090    1.1673   0.2371   0.06642 -0.00379    -2.47 cor  -23.26
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6919   6.1124    1.1963   0.2411   0.06588 -0.00381    10.61 v+c  -12.64
 E_band         3.44815368 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3207   9.0000             0.0213           -0.00071
 E_band         4.87957653 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960390780559461     
 <SCF>:   QEL    21.894302401260987     
 <SCF>:   QEL    22.985998198392114     
 <SCF>:   QEL    24.062948543695921     
 <SCF>:   QEL    13.017568439529271     
 <SCF>:   QEL    21.942467153643161     
 <SCF>:   QEL    23.032504475023362     
 <SCF>:   QEL    24.112367528614211     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89430  -0.10570  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00959   0.00672
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01757   0.01757  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03250   0.03250   0.00000    2   0.00959  -0.00672
       8   721  24  24.11237   0.11237  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456085

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  3.3141D-05     B =  4.3576D-05
     rms-error for type  2:  V =  3.2439D-05     B =  9.9309D-05
     rms-error for type  3:  V =  6.0547D-05     B =  2.7391D-04
     rms-error for type  4:  V =  7.1755D-05     B =  3.0402D-04
     rms-error for type  5:  V =  6.7772D-05     B =  3.9426D-05
     rms-error for type  6:  V =  1.4659D-04     B =  2.8665D-05
     rms-error for type  7:  V =  1.7036D-04     B =  1.2762D-04
     rms-error for type  8:  V =  5.0988D-04     B =  4.8042D-04
     iter.  72     average:  V =  5.0988D-04     B =  4.8042D-04

     execution time for last iteration        14.341 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  72 ERR 0.510E-03 0.480E-03 EF  0.70087  0.00000 D  27.321 M   0.0213  -0.0007
     ETOT      -3090.30456085    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750446     2     4    core     -
          Al     1  13   2  p  1/2      -3.993507
          Al     1  13   2  p  3/2      -3.961187     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616346     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126732     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682607
          Ti     2  22   2  p  3/2     -31.259605     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364717     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681031
          Ti     2  22   3  p  3/2      -1.632951     6    18    core     -

          V      3  23   1  s  1/2    -392.026925     2     2    core     -
          V      3  23   2  s  1/2     -42.982254     2     4    core     -
          V      3  23   2  p  1/2     -36.106616
          V      3  23   2  p  3/2     -35.586324     6    10    core     -
          V      3  23   3  s  1/2      -3.929463     2    12    core     -
          V      3  23   3  p  1/2      -2.073428
          V      3  23   3  p  3/2      -2.012012     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202388     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736198
          Cr     4  24   2  p  3/2     -40.102607     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487744     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457514
          Cr     4  24   3  p  3/2      -2.380814     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649937     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162920     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718508
          Ti     6  22   2  p  3/2     -31.295520     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393327     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707600
          Ti     6  22   3  p  3/2      -1.659318     6    18    core     -

          V      7  23   1  s  1/2    -392.057482     2     2    core     -
          V      7  23   2  s  1/2     -43.013516     2     4    core     -
          V      7  23   2  p  1/2     -36.137783
          V      7  23   2  p  3/2     -35.617494     6    10    core     -
          V      7  23   3  s  1/2      -3.955800     2    12    core     -
          V      7  23   3  p  1/2      -2.098387
          V      7  23   3  p  3/2      -2.036811     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221067     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065404     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753699
          Cr     8  24   2  p  3/2     -40.120100     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503419     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472460
          Cr     8  24   3  p  3/2      -2.395668     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630540      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38628477       345271.205     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045768       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75043520        23336.112     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96119992        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96119106        -1182.028    -0.332
   1   2p1/2 -1/2   1   5      -3.99350220        -6003.984     0.332
   1   2p3/2  1/2  -2   3      -3.96118220         1180.403     0.334
   1   2p1/2  1/2   1   3      -3.99351106         6005.608    -0.334
   1   2p3/2  3/2  -2   3      -3.96117335         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635125     -1761355.638    -0.992
   2   1s1/2  1/2  -1   2    -355.61634125      1761355.690     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689241      -154129.174    -0.999
   2   2s1/2  1/2  -1   3     -38.12657073       154130.885     0.999
                                                      1.710    -0.000

   2   2p3/2 -3/2  -2  10     -31.25973380       -25846.370    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964780        -8619.909    -0.332
   2   2p1/2 -1/2   1   5     -31.68256442       -45063.928     0.331
   2   2p3/2  1/2  -2   3     -31.25956183         8611.109     0.333
   2   2p1/2  1/2   1   3     -31.68264878        45072.436    -0.332
   2   2p3/2  3/2  -2   3     -31.25947590        25846.660     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36518824       -21218.371    -1.000
   2   3s1/2  1/2  -1   3      -3.36424656        21218.121     1.000
                                                     -0.250     0.000

   2   3p3/2 -3/2  -2  14      -1.63341663        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63310222        -1005.122    -0.316
   2   3p1/2 -1/2   1   5      -1.68087969        -5169.254     0.316
   2   3p3/2  1/2  -2   3      -1.63279190          972.869     0.350
   2   3p1/2  1/2   1   3      -1.68119046         5201.565    -0.350
   2   3p3/2  3/2  -2   3      -1.63248552         2965.592     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.501
                                      (S)             1.512
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000748

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02693183     -2023733.128    -0.991
   3   1s1/2  1/2  -1   2    -392.02691839      2023733.319     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98288677      -180154.491    -0.998
   3   2s1/2  1/2  -1   3     -42.98162170       180161.415     0.998
                                                      6.924    -0.000

   3   2p3/2 -3/2  -2   9     -35.58682312       -30275.525    -0.998
   3   2p3/2 -1/2  -2   3     -35.58648984       -10108.314    -0.331
   3   2p1/2 -1/2   1   5     -36.10645373       -52997.817     0.330
   3   2p3/2  1/2  -2   3     -35.58615697        10075.851     0.334
   3   2p1/2  1/2   1   3     -36.10677973        53029.094    -0.333
   3   2p3/2  3/2  -2   3     -35.58582452        30276.696     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93110960       -25386.604    -1.000
   3   3s1/2  1/2  -1   3      -3.92781690        25384.482     1.000
                                                     -2.122     0.000

   3   3p3/2 -3/2  -2  14      -2.01362405        -3598.848    -1.000
   3   3p3/2 -1/2  -2   4      -2.01251095        -1256.746    -0.285
   3   3p1/2 -1/2   1   5      -2.07292695        -6263.600     0.285
   3   3p3/2  1/2  -2   4      -2.01143752         1150.439     0.379
   3   3p1/2  1/2   1   4      -2.07400352         6370.392    -0.378
   3   3p3/2  3/2  -2   3      -2.01039981         3598.351     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.965
                                      (S)             4.993
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20239978     -2312158.753    -0.990
   4   1s1/2  1/2  -1   2    -430.20237567      2312159.170     0.990
                                                      0.417    -0.000

   4   2s1/2 -1/2  -1   7     -48.04920892      -209102.002    -0.998
   4   2s1/2  1/2  -1   3     -48.04679973       209115.353     0.998
                                                     13.351    -0.000

   4   2p3/2 -3/2  -2   9     -40.10355310       -35185.288    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292134       -11758.292    -0.330
   4   2p1/2 -1/2   1   5     -40.73589047       -61854.547     0.329
   4   2p3/2  1/2  -2   3     -40.10229081        11699.576     0.335
   4   2p1/2  1/2   1   3     -40.73650717        61910.976    -0.334
   4   2p3/2  3/2  -2   3     -40.10166150        35187.542     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057921       -29941.491    -1.000
   4   3s1/2  1/2  -1   3      -4.48490956        29935.793     1.000
                                                     -5.698     0.000

   4   3p3/2 -3/2  -2  14      -2.38357217        -4284.719    -1.000
   4   3p3/2 -1/2  -2   4      -2.38164317        -1523.985    -0.267
   4   3p1/2 -1/2   1   5      -2.45668156        -7465.165     0.267
   4   3p3/2  1/2  -2   4      -2.37980896         1350.258     0.395
   4   3p1/2  1/2   1   4      -2.45852398         7640.171    -0.395
   4   3p3/2  3/2  -2   3      -2.37805683         4283.436     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.034
                                      (S)             8.070
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000684

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521081      -345275.695    -0.997
   5   1s1/2  1/2  -1   2    -109.41521608       345275.715     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170642       -23352.215    -1.000
   5   2s1/2  1/2  -1   2      -6.77170762        23352.241     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266786        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266802        -1182.484    -0.333
   5   2p1/2 -1/2   1   6      -4.01502599        -6011.278     0.333
   5   2p3/2  1/2  -2   3      -3.98266818         1182.514     0.333
   5   2p1/2  1/2   1   3      -4.01502581         6011.242    -0.333
   5   2p3/2  3/2  -2   2      -3.98266834         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994326     -1761353.487    -0.992
   6   1s1/2  1/2  -1   2    -355.64993120      1761353.541     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294108      -154128.464    -0.999
   6   2s1/2  1/2  -1   2     -38.16289832       154128.639     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553945       -25845.798    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552651        -8615.934    -0.333
   6   2p1/2 -1/2   1   5     -31.71850137       -45066.282     0.332
   6   2p3/2  1/2  -2   3     -31.29551356         8614.607     0.333
   6   2p1/2  1/2   1   3     -31.71851417        45067.581    -0.332
   6   2p3/2  3/2  -2   2     -31.29550062        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339473       -21260.925    -1.000
   6   3s1/2  1/2  -1   3      -3.39325829        21260.989     1.000
                                                      0.065    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938921        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934132         -994.335    -0.331
   6   3p1/2 -1/2   1   5      -1.70757638        -5200.277     0.330
   6   3p3/2  1/2  -2   3      -1.65929352          989.377     0.336
   6   3p1/2  1/2   1   3      -1.70762402         5205.202    -0.336
   6   3p3/2  3/2  -2   3      -1.65924581         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.294
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000237

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748535     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05747770      2023733.610     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.01331714      -180159.163    -0.998
   7   2s1/2  1/2  -1   3     -43.01371543       180156.927     0.998
                                                     -2.236     0.000

   7   2p3/2 -3/2  -2   9     -35.61733938       -30276.140    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744256       -10086.955    -0.333
   7   2p1/2 -1/2   1   5     -36.13783365       -53018.039     0.332
   7   2p3/2  1/2  -2   3     -35.61754578        10097.020     0.332
   7   2p1/2  1/2   1   3     -36.13773268        53008.360    -0.331
   7   2p3/2  3/2  -2   3     -35.61764904        30275.760     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95529027       -25416.991    -1.000
   7   3s1/2  1/2  -1   3      -3.95631072        25417.775     1.000
                                                      0.784    -0.000

   7   3p3/2 -3/2  -2  14      -2.03631552        -3606.287    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664248        -1186.189    -0.347
   7   3p1/2 -1/2   1   5      -2.09855669        -6350.327     0.347
   7   3p3/2  1/2  -2   3      -2.03697295         1218.835     0.319
   7   3p1/2  1/2   1   3      -2.09822501         6317.486    -0.319
   7   3p3/2  3/2  -2   3      -2.03730703         3606.484     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.461
                                      (S)            -1.469
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000182

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22104926     -2312163.167    -0.990
   8   1s1/2  1/2  -1   2    -430.22108423      2312162.011     0.990
                                                     -1.156     0.000

   8   2s1/2 -1/2  -1   7     -48.06186759      -209130.024    -0.998
   8   2s1/2  1/2  -1   3     -48.06893985       209090.660     0.998
                                                    -39.364     0.000

   8   2p3/2 -3/2  -2   9     -40.11732961       -35190.174    -0.998
   8   2p3/2 -1/2  -2   4     -40.11916586       -11644.070    -0.340
   8   2p1/2 -1/2   1   5     -40.75461257       -61965.164     0.339
   8   2p3/2  1/2  -2   3     -40.12101253        11816.041     0.325
   8   2p1/2  1/2   1   3     -40.75280675        61799.942    -0.324
   8   2p3/2  3/2  -2   3     -40.12286980        35183.526     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.49513036       -29945.485    -1.000
   8   3s1/2  1/2  -1   3      -4.51170734        29962.626     1.000
                                                     17.141    -0.000

   8   3p3/2 -3/2  -2  14      -2.38761370        -4286.316    -1.000
   8   3p3/2 -1/2  -2   4      -2.39228466        -1247.888    -0.499
   8   3p1/2 -1/2   1   5      -2.47585653        -7752.284     0.499
   8   3p3/2  1/2  -2   4      -2.39755115         1762.669     0.129
   8   3p1/2  1/2   1   4      -2.47056535         7233.627    -0.129
   8   3p3/2  3/2  -2   3      -2.40372261         4290.194     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.278
                                      (S)           -23.379
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001495


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340756700
                  INT       -0.0340756700     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002100026
                  INT       -0.0002100026     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074576
                  INT        0.0000074576     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121865544
                  INT       -0.0121865544     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019596110
                  INT       -0.0019596110     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000943570
                  INT       -0.0000943570     RAT   1.0000000000
 IT   3  charge   DNS        0.0100591844
                  INT        0.0100591844     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045949394
                  INT       -0.0045949394     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000759312
                  INT        0.0000759312     RAT   1.0000000000
 IT   4  charge   DNS        0.0164342368
                  INT        0.0164342368     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039706551
                  INT       -0.0039706551     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143456
                  INT       -0.0000143456     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338711616
                  INT       -0.0338711616     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003522202
                  INT       -0.0003522202     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000016192
                  INT        0.0000016192     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561047638
                  INT       -0.0561047638     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011692323
                  INT       -0.0011692323     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000054434
                  INT        0.0000054434     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557481859
                  INT       -0.0557481859     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003561784
                  INT       -0.0003561784     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001127139
                  INT       -0.0001127139     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443903694
                  INT       -0.0443903694     RAT   1.0000000000
 IT   8  spin     DNS        0.0059983415
                  INT        0.0059983415     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006236775
                  INT       -0.0006236775     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998698
 <SCF>:     TOTDOSEF    27.3205341177  TOTDOSEFX   27.3205341177

 <CHRDNS>:  TOTNOS       8.9999998698  DQ          -0.0000001302
 <CHRDNS>:  TOTDOS      27.3205341177  TOTDOSX     27.3205341177


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000013 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086802


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0024  -0.0006  -0.00000  0.00000    -1.71 s      0.01
  p    1.3742   1.5323    0.0321  -0.0011   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0505   0.0010  -0.00113 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0110   0.0007  -0.00019  0.00001   -0.01
 sum   3.1778   2.9604    0.0960   0.0001  -0.00082 -0.00001    -1.73 v+c   -1.72
 E_band         1.28617133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0021  -0.0006  -0.00000  0.00000    -3.11 s      1.51
  p    2.3238   0.6544   -0.0068  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5140   2.6101   -0.9105  -0.0162   0.04954 -0.00031    -0.02 cor    1.50
  f    0.3588   0.0666    0.0104   0.0006  -0.00007  0.00002   -0.01
 sum  20.3258   3.8943   -0.9049  -0.0172   0.04938 -0.00034    -3.18 v+c   -1.68
 E_band         2.23378794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6069    0.0022  -0.0010  -0.00000  0.00000    -5.51 s      4.99
  p    2.1403   0.7211    0.0053  -0.0018   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9832   3.5947   -0.2895  -0.0527   0.01408  0.00075     0.39 cor    4.97
  f    0.3474   0.0633    0.0102   0.0006  -0.00008  0.00002   -0.01
 sum  18.5956   4.9860   -0.2718  -0.0549   0.01404  0.00073    -5.15 v+c   -0.19
 E_band         2.88154684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0023  -0.0013  -0.00000  0.00000    -7.25 s      8.07
  p    2.0711   0.7643    0.0102  -0.0021   0.00008 -0.00003    -0.01 ns    -0.04
  d   13.6198   4.5968    0.2705  -0.0828  -0.00974  0.00071     0.61 cor    8.03
  f    0.3357   0.0605    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  16.1506   6.0629    0.2930  -0.0856  -0.00974  0.00069    -6.66 v+c    1.37
 E_band         3.50839250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0111   0.0003  -0.00000 -0.00000     1.21 s      0.05
  p    1.3066   1.5378    0.0307  -0.0004  -0.00046  0.00001     0.01 ns     0.00
  d    1.7652   0.3787   -0.0107  -0.0018   0.00110 -0.00001     0.02 cor    0.05
  f    0.2962   0.0634    0.0002  -0.0005   0.00005 -0.00000    0.01
 sum   3.6114   3.0176    0.0313  -0.0024   0.00070 -0.00000     1.24 v+c    1.28
 E_band         1.25938182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0085  -0.0002  -0.00000  0.00000    -0.75 s      0.29
  p    1.6869   0.7342    0.0187  -0.0015  -0.00064  0.00001     0.02 ns    -0.00
  d   10.6861   2.5892    0.3133  -0.0027  -0.01526  0.00003     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8932   3.9425    0.3414  -0.0049  -0.01585  0.00003    -0.71 v+c   -0.41
 E_band         2.15484322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0087   0.0000  -0.00000 -0.00000     0.61 s     -1.47
  p    1.6150   0.7912    0.0211  -0.0011  -0.00063  0.00001     0.01 ns     0.01
  d   15.9014   3.5850    0.5961   0.0161  -0.02198 -0.00060    -0.22 cor   -1.46
  f    0.3109   0.0663    0.0007  -0.0005   0.00005 -0.00000    0.01
 sum  18.0277   5.0325    0.6266   0.0146  -0.02256 -0.00060     0.41 v+c   -1.05
 E_band         2.79600677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0089   0.0022  -0.00000 -0.00000    13.14 s    -23.38
  p    1.6075   0.8218    0.0192   0.0022  -0.00059 -0.00002    -0.05 ns     0.10
  d   21.5788   4.6090    1.1684   0.2373   0.06649 -0.00379    -2.47 cor  -23.28
  f    0.2985   0.0633    0.0009  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6918   6.1124    1.1975   0.2414   0.06594 -0.00381    10.62 v+c  -12.66
 E_band         3.44815244 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3205   9.0000             0.0213           -0.00071
 E_band         4.87957651 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960390751670383     
 <SCF>:   QEL    21.894302732612232     
 <SCF>:   QEL    22.985998299746957     
 <SCF>:   QEL    24.062948500598882     
 <SCF>:   QEL    13.017568643647911     
 <SCF>:   QEL    21.942467376281286     
 <SCF>:   QEL    23.032504737166388     
 <SCF>:   QEL    24.112366667684508     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89430  -0.10570  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00959   0.00672
       4   721  24  24.06295   0.06295   0.00000    1  -0.00959   0.00672
       5   721  13  13.01757   0.01757  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03250   0.03250  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11237   0.11237   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456088

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  3.4431D-05     B =  4.3458D-05
     rms-error for type  2:  V =  3.3795D-05     B =  9.9147D-05
     rms-error for type  3:  V =  6.1452D-05     B =  2.7363D-04
     rms-error for type  4:  V =  7.2028D-05     B =  3.0410D-04
     rms-error for type  5:  V =  6.9765D-05     B =  3.9491D-05
     rms-error for type  6:  V =  1.4873D-04     B =  2.8667D-05
     rms-error for type  7:  V =  1.7312D-04     B =  1.2712D-04
     rms-error for type  8:  V =  5.1741D-04     B =  4.8084D-04
     iter.  73     average:  V =  5.1741D-04     B =  4.8084D-04

     execution time for last iteration        14.174 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  73 ERR 0.517E-03 0.481E-03 EF  0.70087  0.00000 D  27.321 M   0.0213  -0.0007
     ETOT      -3090.30456088    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386291     2     2    core     -
          Al     1  13   2  s  1/2      -6.750449     2     4    core     -
          Al     1  13   2  p  1/2      -3.993509
          Al     1  13   2  p  3/2      -3.961189     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616263     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126691     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682561
          Ti     2  22   2  p  3/2     -31.259560     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364709     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681023
          Ti     2  22   3  p  3/2      -1.632943     6    18    core     -

          V      3  23   1  s  1/2    -392.026859     2     2    core     -
          V      3  23   2  s  1/2     -42.982227     2     4    core     -
          V      3  23   2  p  1/2     -36.106584
          V      3  23   2  p  3/2     -35.586292     6    10    core     -
          V      3  23   3  s  1/2      -3.929463     2    12    core     -
          V      3  23   3  p  1/2      -2.073427
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202304     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736161
          Cr     4  24   2  p  3/2     -40.102571     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487745     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457515
          Cr     4  24   3  p  3/2      -2.380815     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771704     2     4    core     -
          Al     5  13   2  p  1/2      -4.015024
          Al     5  13   2  p  3/2      -3.982666     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649914     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162914     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718500
          Ti     6  22   2  p  3/2     -31.295512     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393327     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707601
          Ti     6  22   3  p  3/2      -1.659318     6    18    core     -

          V      7  23   1  s  1/2    -392.057461     2     2    core     -
          V      7  23   2  s  1/2     -43.013514     2     4    core     -
          V      7  23   2  p  1/2     -36.137779
          V      7  23   2  p  3/2     -35.617490     6    10    core     -
          V      7  23   3  s  1/2      -3.955804     2    12    core     -
          V      7  23   3  p  1/2      -2.098390
          V      7  23   3  p  3/2      -2.036814     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221021     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065408     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753697
          Cr     8  24   2  p  3/2     -40.120098     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503439     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472480
          Cr     8  24   3  p  3/2      -2.395687     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630088      -345271.184    -0.997
   1   1s1/2  1/2  -1   2    -109.38628108       345271.201     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045960       -23336.115    -1.000
   1   2s1/2  1/2  -1   3      -6.75043800        23336.105     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96120131        -3543.641    -1.000
   1   2p3/2 -1/2  -2   3      -3.96119278        -1181.997    -0.332
   1   2p1/2 -1/2   1   5      -3.99350424        -6004.012     0.332
   1   2p3/2  1/2  -2   3      -3.96118426         1180.433     0.334
   1   2p1/2  1/2   1   3      -3.99351277         6005.574    -0.334
   1   2p3/2  3/2  -2   3      -3.96117574         3543.642     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61626808     -1761355.584    -0.992
   2   1s1/2  1/2  -1   2    -355.61625847      1761355.634     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.12684388      -154129.135    -0.999
   2   2s1/2  1/2  -1   3     -38.12653847       154130.758     0.999
                                                      1.623    -0.000

   2   2p3/2 -3/2  -2  10     -31.25968211       -25846.358    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960045        -8619.681    -0.332
   2   2p1/2 -1/2   1   5     -31.68252101       -45064.110     0.331
   2   2p3/2  1/2  -2   3     -31.25951881         8611.324     0.333
   2   2p1/2  1/2   1   3     -31.68260111        45072.189    -0.332
   2   2p3/2  3/2  -2   3     -31.25943721        25846.633     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36515594       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36426196        21218.086     1.000
                                                     -0.237     0.000

   2   3p3/2 -3/2  -2  14      -1.63338547        -2965.649    -1.000
   2   3p3/2 -1/2  -2   4      -1.63308717        -1004.258    -0.317
   2   3p1/2 -1/2   1   5      -1.68087942        -5170.103     0.317
   2   3p3/2  1/2  -2   3      -1.63279256          973.638     0.349
   2   3p1/2  1/2   1   3      -1.68117447         5200.777    -0.349
   2   3p3/2  3/2  -2   3      -1.63250149         2965.586     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.425
                                      (S)             1.436
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000711

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02686584     -2023733.080    -0.991
   3   1s1/2  1/2  -1   2    -392.02685296      2023733.261     0.991
                                                      0.181    -0.000

   3   2s1/2 -1/2  -1   7     -42.98282510      -180154.602    -0.998
   3   2s1/2  1/2  -1   3     -42.98162887       180161.149     0.998
                                                      6.546    -0.000

   3   2p3/2 -3/2  -2   9     -35.58676433       -30275.539    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644918       -10107.421    -0.331
   3   2p1/2 -1/2   1   5     -36.10643054       -52998.640     0.330
   3   2p3/2  1/2  -2   3     -35.58613440        10076.722     0.334
   3   2p1/2  1/2   1   3     -36.10673883        53028.218    -0.333
   3   2p3/2  3/2  -2   3     -35.58582000        30276.646     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93101932       -25386.517    -1.000
   3   3s1/2  1/2  -1   3      -3.92790570        25384.512     1.000
                                                     -2.005     0.000

   3   3p3/2 -3/2  -2  14      -2.01353596        -3598.829    -1.000
   3   3p3/2 -1/2  -2   4      -2.01248537        -1253.420    -0.288
   3   3p1/2 -1/2   1   5      -2.07295161        -6266.928     0.288
   3   3p3/2  1/2  -2   4      -2.01147016         1152.903     0.376
   3   3p1/2  1/2   1   4      -2.07396979         6367.902    -0.376
   3   3p3/2  3/2  -2   3      -2.01048699         3598.359     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.696
                                      (S)             4.722
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000951

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20231524     -2312158.684    -0.990
   4   1s1/2  1/2  -1   2    -430.20229234      2312159.078     0.990
                                                      0.394    -0.000

   4   2s1/2 -1/2  -1   7     -48.04911242      -209102.263    -0.998
   4   2s1/2  1/2  -1   3     -48.04683662       209114.874     0.998
                                                     12.611    -0.000

   4   2p3/2 -3/2  -2   9     -40.10346476       -35185.325    -0.998
   4   2p3/2 -1/2  -2   3     -40.10286803       -11756.645    -0.330
   4   2p1/2 -1/2   1   5     -40.73587090       -61856.078     0.329
   4   2p3/2  1/2  -2   3     -40.10227239        11701.178     0.335
   4   2p1/2  1/2   1   3     -40.73645347        61909.384    -0.334
   4   2p3/2  3/2  -2   3     -40.10167785        35187.454     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49042332       -29941.309    -1.000
   4   3s1/2  1/2  -1   3      -4.48506686        29935.934     1.000
                                                     -5.375     0.000

   4   3p3/2 -3/2  -2  14      -2.38342051        -4284.679    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160279        -1518.197    -0.271
   4   3p1/2 -1/2   1   5      -2.45672317        -7470.981     0.271
   4   3p3/2  1/2  -2   4      -2.37986938         1354.096     0.392
   4   3p1/2  1/2   1   4      -2.45846431         7636.289    -0.391
   4   3p3/2  3/2  -2   3      -2.37820955         4283.469     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.596
                                      (S)             7.630
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000647

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521148      -345275.698    -0.997
   5   1s1/2  1/2  -1   2    -109.41521626       345275.717     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170403       -23352.216    -1.000
   5   2s1/2  1/2  -1   2      -6.77170490        23352.241     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266564        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266569        -1182.495    -0.333
   5   2p1/2 -1/2   1   6      -4.01502355        -6011.268     0.333
   5   2p3/2  1/2  -2   5      -3.98266573         1182.504     0.333
   5   2p1/2  1/2   1   3      -4.01502348         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98266577         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64991960     -1761353.464    -0.992
   6   1s1/2  1/2  -1   2    -355.64990814      1761353.516     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293466      -154128.435    -0.999
   6   2s1/2  1/2  -1   2     -38.16289253       154128.610     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553116       -25845.791    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551847        -8615.919    -0.333
   6   2p1/2 -1/2   1   5     -31.71849345       -45066.283     0.332
   6   2p3/2  1/2  -2   3     -31.29550577         8614.618     0.333
   6   2p1/2  1/2   1   3     -31.71850600        45067.556    -0.332
   6   2p3/2  3/2  -2   2     -31.29549308        25845.819     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339404       -21260.924    -1.000
   6   3s1/2  1/2  -1   3      -3.39325998        21260.984     1.000
                                                      0.060    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938830        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934134         -994.286    -0.331
   6   3p1/2 -1/2   1   5      -1.70757731        -5200.323     0.330
   6   3p3/2  1/2  -2   3      -1.65929447          989.425     0.336
   6   3p1/2  1/2   1   3      -1.70762403         5205.154    -0.336
   6   3p3/2  3/2  -2   3      -1.65924768         2975.549     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000228

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05746473     -2023733.598    -0.991
   7   1s1/2  1/2  -1   2    -392.05745747      2023733.584     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.01333194      -180159.039    -0.998
   7   2s1/2  1/2  -1   3     -43.01369678       180156.989     0.998
                                                     -2.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61734855       -30276.117    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744303       -10087.377    -0.333
   7   2p1/2 -1/2   1   5     -36.13782535       -53017.618     0.332
   7   2p3/2  1/2  -2   3     -35.61753754        10096.593     0.332
   7   2p1/2  1/2   1   3     -36.13773289        53008.755    -0.331
   7   2p3/2  3/2  -2   3     -35.61763209        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95533638       -25417.028    -1.000
   7   3s1/2  1/2  -1   3      -3.95627071        25417.748     1.000
                                                      0.720    -0.000

   7   3p3/2 -3/2  -2  14      -2.03636024        -3606.296    -1.000
   7   3p3/2 -1/2  -2   4      -2.03665981        -1187.508    -0.346
   7   3p1/2 -1/2   1   5      -2.09854488        -6349.002     0.346
   7   3p3/2  1/2  -2   3      -2.03696232         1217.392     0.320
   7   3p1/2  1/2   1   3      -2.09824124         6318.939    -0.320
   7   3p3/2  3/2  -2   3      -2.03726786         3606.478     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.336
                                      (S)            -1.343
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000164

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22100422     -2312163.064    -0.990
   8   1s1/2  1/2  -1   2    -430.22103758      2312161.961     0.990
                                                     -1.103     0.000

   8   2s1/2 -1/2  -1   7     -48.06203531      -209129.020    -0.998
   8   2s1/2  1/2  -1   3     -48.06878108       209091.473     0.998
                                                    -37.547     0.000

   8   2p3/2 -3/2  -2   9     -40.11745634       -35189.998    -0.998
   8   2p3/2 -1/2  -2   4     -40.11920829       -11647.932    -0.340
   8   2p1/2 -1/2   1   5     -40.75456834       -61961.410     0.339
   8   2p3/2  1/2  -2   3     -40.12096972        11811.964     0.325
   8   2p1/2  1/2   1   3     -40.75284589        61803.816    -0.324
   8   2p3/2  3/2  -2   3     -40.12274079        35183.657     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49553388       -29945.907    -1.000
   8   3s1/2  1/2  -1   3      -4.51134485        29962.263     1.000
                                                     16.355    -0.000

   8   3p3/2 -3/2  -2  14      -2.38800513        -4286.412    -1.000
   8   3p3/2 -1/2  -2   4      -2.39248861        -1253.426    -0.493
   8   3p1/2 -1/2   1   5      -2.47569043        -7746.672     0.492
   8   3p3/2  1/2  -2   4      -2.39752037         1743.733     0.139
   8   3p1/2  1/2   1   4      -2.47063511         7252.665    -0.139
   8   3p3/2  3/2  -2   3      -2.40336948         4290.112     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.198
                                      (S)           -22.295
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001429


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340804668
                  INT       -0.0340804668     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002004884
                  INT       -0.0002004884     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071223
                  INT        0.0000071223     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121621583
                  INT       -0.0121621583     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018681506
                  INT       -0.0018681506     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000902385
                  INT       -0.0000902385     RAT   1.0000000000
 IT   3  charge   DNS        0.0100600227
                  INT        0.0100600227     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043715900
                  INT       -0.0043715900     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000718982
                  INT        0.0000718982     RAT   1.0000000000
 IT   4  charge   DNS        0.0164356165
                  INT        0.0164356165     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037806869
                  INT       -0.0037806869     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135128
                  INT       -0.0000135128     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338726819
                  INT       -0.0338726819     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003357487
                  INT       -0.0003357487     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000015207
                  INT        0.0000015207     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561126184
                  INT       -0.0561126184     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011158199
                  INT       -0.0011158199     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000049665
                  INT        0.0000049665     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557676239
                  INT       -0.0557676239     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003502298
                  INT       -0.0003502298     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001069873
                  INT       -0.0001069873     RAT   1.0000000000
 IT   8  charge   DNS       -0.0444667542
                  INT       -0.0444667542     RAT   1.0000000000
 IT   8  spin     DNS        0.0057087079
                  INT        0.0057087079     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005957461
                  INT       -0.0005957461     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999917723
 <SCF>:     TOTDOSEF    27.3178481848  TOTDOSEFX   27.3178481848

 <CHRDNS>:  TOTNOS       8.9999917723  DQ          -0.0000082277
 <CHRDNS>:  TOTDOS      27.3178481848  TOTDOSX     27.3178481848


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000823 els.
 E_F CORRECTION      0.00000030
 NEW FERMI ENERGY    0.70086832


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0023  -0.0005  -0.00000  0.00000    -1.62 s      0.01
  p    1.3740   1.5323    0.0305  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0480   0.0009  -0.00108 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0105   0.0007  -0.00018  0.00001   -0.01
 sum   3.1775   2.9604    0.0913   0.0001  -0.00078 -0.00001    -1.64 v+c   -1.64
 E_band         1.28616405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0020  -0.0006  -0.00000  0.00000    -2.96 s      1.44
  p    2.3232   0.6544   -0.0067  -0.0010  -0.00008 -0.00005    -0.05 ns    -0.01
  d   17.5083   2.6101   -0.8663  -0.0154   0.04720 -0.00030    -0.02 cor    1.42
  f    0.3588   0.0666    0.0099   0.0006  -0.00006  0.00002   -0.01
 sum  20.3194   3.8943   -0.8611  -0.0164   0.04705 -0.00033    -3.04 v+c   -1.61
 E_band         2.23381174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0021  -0.0009  -0.00000  0.00000    -5.23 s      4.72
  p    2.1397   0.7211    0.0049  -0.0017   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9790   3.5947   -0.2761  -0.0500   0.01356  0.00071     0.37 cor    4.70
  f    0.3474   0.0633    0.0097   0.0006  -0.00008  0.00002   -0.01
 sum  18.5908   4.9860   -0.2594  -0.0521   0.01352  0.00069    -4.89 v+c   -0.20
 E_band         2.88154694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0022  -0.0012  -0.00000  0.00000    -6.88 s      7.63
  p    2.0706   0.7643    0.0096  -0.0020   0.00008 -0.00003    -0.01 ns    -0.03
  d   13.6173   4.5968    0.2559  -0.0784  -0.00907  0.00067     0.58 cor    7.60
  f    0.3357   0.0605    0.0095   0.0006  -0.00007  0.00002   -0.01
 sum  16.1475   6.0629    0.2771  -0.0811  -0.00907  0.00065    -6.32 v+c    1.27
 E_band         3.50839318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0106   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.3064   1.5378    0.0292  -0.0004  -0.00043  0.00001     0.01 ns     0.00
  d    1.7648   0.3787   -0.0103  -0.0017   0.00104 -0.00001     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6107   3.0176    0.0297  -0.0023   0.00065 -0.00000     1.17 v+c    1.21
 E_band         1.25937628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0081  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.6865   0.7342    0.0177  -0.0014  -0.00061  0.00001     0.02 ns    -0.00
  d   10.6844   2.5892    0.2974  -0.0026  -0.01452  0.00002     0.02 cor    0.28
  f    0.3239   0.0693    0.0008  -0.0005   0.00004 -0.00000    0.01
 sum  12.8910   3.9425    0.3240  -0.0047  -0.01508  0.00003    -0.68 v+c   -0.40
 E_band         2.15483059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0083   0.0000  -0.00000 -0.00000     0.54 s     -1.34
  p    1.6146   0.7912    0.0199  -0.0010  -0.00060  0.00001     0.01 ns     0.01
  d   15.8995   3.5849    0.5656   0.0149  -0.02093 -0.00056    -0.21 cor   -1.34
  f    0.3109   0.0663    0.0007  -0.0004   0.00004 -0.00000    0.01
 sum  18.0253   5.0325    0.5945   0.0134  -0.02149 -0.00056     0.35 v+c   -0.98
 E_band         2.79598673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0085   0.0021  -0.00000 -0.00000    12.52 s    -22.29
  p    1.6071   0.8218    0.0182   0.0021  -0.00057 -0.00002    -0.05 ns     0.10
  d   21.5852   4.6090    1.1142   0.2263   0.06334 -0.00362    -2.35 cor  -22.20
  f    0.2984   0.0633    0.0008  -0.0003   0.00004 -0.00000   -0.00
 sum  23.6977   6.1124    1.1417   0.2301   0.06282 -0.00364    10.12 v+c  -12.08
 E_band         3.44821310 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3178   9.0000             0.0204           -0.00068
 E_band         4.87957634 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960389340742395     
 <SCF>:   QEL    21.894335301823499     
 <SCF>:   QEL    22.986007214019054     
 <SCF>:   QEL    24.062941102303395     
 <SCF>:   QEL    13.017559844787217     
 <SCF>:   QEL    21.942455266448995     
 <SCF>:   QEL    23.032487305545999     
 <SCF>:   QEL    24.112411616173993     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89434  -0.10566  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98601  -0.01399  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01756   0.01756   0.00000    2   0.00959  -0.00672
       6   721  22  21.94246  -0.05754   0.00000    2   0.00959  -0.00672
       7   721  23  23.03249   0.03249  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11241   0.11241  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456039

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  1.3486D-05     B =  4.9254D-05
     rms-error for type  2:  V =  3.5904D-04     B =  1.0783D-04
     rms-error for type  3:  V =  1.5526D-04     B =  2.8552D-04
     rms-error for type  4:  V =  9.7132D-05     B =  2.9979D-04
     rms-error for type  5:  V =  5.2595D-05     B =  3.6763D-05
     rms-error for type  6:  V =  4.2756D-05     B =  2.8860D-05
     rms-error for type  7:  V =  8.5265D-06     B =  1.4870D-04
     rms-error for type  8:  V =  1.0237D-04     B =  4.6051D-04
     iter.  74     average:  V =  3.5904D-04     B =  4.6051D-04

     execution time for last iteration        14.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  74 ERR 0.359E-03 0.461E-03 EF  0.70087  0.00000 D  27.318 M   0.0204  -0.0007
     ETOT      -3090.30456039    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750448     2     4    core     -
          Al     1  13   2  p  1/2      -3.993508
          Al     1  13   2  p  3/2      -3.961188     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616321     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126716     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682590
          Ti     2  22   2  p  3/2     -31.259588     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364712     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681026
          Ti     2  22   3  p  3/2      -1.632946     6    18    core     -

          V      3  23   1  s  1/2    -392.026910     2     2    core     -
          V      3  23   2  s  1/2     -42.982246     2     4    core     -
          V      3  23   2  p  1/2     -36.106607
          V      3  23   2  p  3/2     -35.586315     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073426
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202378     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048001     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736193
          Cr     4  24   2  p  3/2     -40.102603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487744     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457514
          Cr     4  24   3  p  3/2      -2.380814     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162918     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718506
          Ti     6  22   2  p  3/2     -31.295518     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393325     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707599
          Ti     6  22   3  p  3/2      -1.659316     6    18    core     -

          V      7  23   1  s  1/2    -392.057484     2     2    core     -
          V      7  23   2  s  1/2     -43.013518     2     4    core     -
          V      7  23   2  p  1/2     -36.137785
          V      7  23   2  p  3/2     -35.617497     6    10    core     -
          V      7  23   3  s  1/2      -3.955801     2    12    core     -
          V      7  23   3  p  1/2      -2.098388
          V      7  23   3  p  3/2      -2.036812     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221073     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065417     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753711
          Cr     8  24   2  p  3/2     -40.120112     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503431     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472472
          Cr     8  24   3  p  3/2      -2.395679     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630522      -345271.191    -0.997
   1   1s1/2  1/2  -1   2    -109.38628531       345271.207     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045861       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75043690        23336.109     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96120054        -3543.642    -1.000
   1   2p3/2 -1/2  -2   3      -3.96119198        -1182.000    -0.332
   1   2p1/2 -1/2   1   5      -3.99350341        -6004.010     0.332
   1   2p3/2  1/2  -2   3      -3.96118342         1180.430     0.334
   1   2p1/2  1/2   1   3      -3.99351198         6005.580    -0.334
   1   2p3/2  3/2  -2   3      -3.96117486         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61632603     -1761355.628    -0.992
   2   1s1/2  1/2  -1   2    -355.61631640      1761355.678     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.12687068      -154129.188    -0.999
   2   2s1/2  1/2  -1   3     -38.12656167       154130.831     0.999
                                                      1.643    -0.000

   2   2p3/2 -3/2  -2  10     -31.25971221       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.25962959        -8619.734    -0.332
   2   2p1/2 -1/2   1   5     -31.68254948       -45064.088     0.331
   2   2p3/2  1/2  -2   3     -31.25954701         8611.280     0.333
   2   2p1/2  1/2   1   3     -31.68263052        45072.261    -0.332
   2   2p3/2  3/2  -2   3     -31.25946445        25846.650     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36516383       -21218.348    -1.000
   2   3s1/2  1/2  -1   3      -3.36425923        21218.108     1.000
                                                     -0.240     0.000

   2   3p3/2 -3/2  -2  14      -1.63339292        -2965.653    -1.000
   2   3p3/2 -1/2  -2   4      -1.63309104        -1004.451    -0.317
   2   3p1/2 -1/2   1   5      -1.68088004        -5169.919     0.316
   2   3p3/2  1/2  -2   3      -1.63279292          973.468     0.350
   2   3p1/2  1/2   1   3      -1.68117858         5200.958    -0.349
   2   3p3/2  3/2  -2   3      -1.63249844         2965.590     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.442
                                      (S)             1.453
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000719

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691603     -2023733.122    -0.991
   3   1s1/2  1/2  -1   2    -392.02690308      2023733.305     0.991
                                                      0.183    -0.000

   3   2s1/2 -1/2  -1   7     -42.98285254      -180154.620    -0.998
   3   2s1/2  1/2  -1   3     -42.98164016       180161.255     0.998
                                                      6.635    -0.000

   3   2p3/2 -3/2  -2   9     -35.58679355       -30275.546    -0.998
   3   2p3/2 -1/2  -2   3     -35.58647416       -10107.634    -0.331
   3   2p1/2 -1/2   1   5     -36.10645163       -52998.465     0.330
   3   2p3/2  1/2  -2   3     -35.58615515        10076.521     0.334
   3   2p1/2  1/2   1   3     -36.10676406        53028.440    -0.333
   3   2p3/2  3/2  -2   3     -35.58583653        30276.668     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93103949       -25386.549    -1.000
   3   3s1/2  1/2  -1   3      -3.92788392        25384.516     1.000
                                                     -2.033     0.000

   3   3p3/2 -3/2  -2  14      -2.01355559        -3598.836    -1.000
   3   3p3/2 -1/2  -2   4      -2.01249039        -1254.197    -0.287
   3   3p1/2 -1/2   1   5      -2.07294486        -6266.154     0.287
   3   3p3/2  1/2  -2   4      -2.01146155         1152.325     0.377
   3   3p1/2  1/2   1   4      -2.07397671         6368.491    -0.377
   3   3p3/2  3/2  -2   3      -2.01046559         3598.359     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.759
                                      (S)             4.785
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000963

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238915     -2312158.751    -0.990
   4   1s1/2  1/2  -1   2    -430.20236597      2312159.150     0.990
                                                      0.399    -0.000

   4   2s1/2 -1/2  -1   7     -48.04915271      -209102.283    -0.998
   4   2s1/2  1/2  -1   3     -48.04684876       209115.050     0.998
                                                     12.767    -0.000

   4   2p3/2 -3/2  -2   9     -40.10350752       -35185.335    -0.998
   4   2p3/2 -1/2  -2   3     -40.10290340       -11756.998    -0.330
   4   2p1/2 -1/2   1   5     -40.73589949       -61855.785     0.329
   4   2p3/2  1/2  -2   3     -40.10230039        11700.845     0.335
   4   2p1/2  1/2   1   3     -40.73648926        61909.750    -0.334
   4   2p3/2  3/2  -2   3     -40.10169851        35187.490     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49045510       -29941.361    -1.000
   4   3s1/2  1/2  -1   3      -4.48503281        29935.916     1.000
                                                     -5.445     0.000

   4   3p3/2 -3/2  -2  14      -2.38345148        -4284.690    -1.000
   4   3p3/2 -1/2  -2   4      -2.38161045        -1519.408    -0.270
   4   3p1/2 -1/2   1   5      -2.45671357        -7469.769     0.270
   4   3p3/2  1/2  -2   4      -2.37985588         1353.286     0.392
   4   3p1/2  1/2   1   4      -2.45847598         7637.113    -0.392
   4   3p3/2  3/2  -2   3      -2.37817663         4283.464     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      7.686
                                      (S)             7.721
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000655

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521159      -345275.699    -0.997
   5   1s1/2  1/2  -1   2    -109.41521651       345275.718     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170612       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170711        23352.239     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266744        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266753        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01502544        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98266763         1182.508     0.333
   5   2p1/2  1/2   1   3      -4.01502533         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98266772         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994091     -1761353.489    -0.992
   6   1s1/2  1/2  -1   2    -355.64992933      1761353.541     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293859      -154128.465    -0.999
   6   2s1/2  1/2  -1   2     -38.16289661       154128.638     0.999
                                                      0.174    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553693       -25845.798    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552426        -8615.920    -0.333
   6   2p1/2 -1/2   1   5     -31.71849939       -45066.296     0.332
   6   2p3/2  1/2  -2   3     -31.29551159         8614.621     0.333
   6   2p1/2  1/2   1   3     -31.71851192        45067.567    -0.332
   6   2p3/2  3/2  -2   2     -31.29549892        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339221       -21260.921    -1.000
   6   3s1/2  1/2  -1   3      -3.39325848        21260.983     1.000
                                                      0.061    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938669        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933980         -994.282    -0.331
   6   3p1/2 -1/2   1   5      -1.70757585        -5200.327     0.330
   6   3p3/2  1/2  -2   3      -1.65929301          989.429     0.336
   6   3p1/2  1/2   1   3      -1.70762249         5205.149    -0.336
   6   3p3/2  3/2  -2   3      -1.65924631         2975.549     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000229

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748803     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05748067      2023733.612     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.01332977      -180159.108    -0.998
   7   2s1/2  1/2  -1   3     -43.01370723       180156.988     0.998
                                                     -2.120     0.000

   7   2p3/2 -3/2  -2   9     -35.61734981       -30276.131    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744758       -10087.219    -0.333
   7   2p1/2 -1/2   1   5     -36.13783332       -53017.787     0.332
   7   2p3/2  1/2  -2   3     -35.61754538        10096.756     0.332
   7   2p1/2  1/2   1   3     -36.13773764        53008.615    -0.331
   7   2p3/2  3/2  -2   3     -35.61764323        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95531755       -25417.012    -1.000
   7   3s1/2  1/2  -1   3      -3.95628448        25417.756     1.000
                                                      0.744    -0.000

   7   3p3/2 -3/2  -2  14      -2.03634206        -3606.292    -1.000
   7   3p3/2 -1/2  -2   4      -2.03665202        -1187.007    -0.347
   7   3p1/2 -1/2   1   5      -2.09854811        -6349.504     0.347
   7   3p3/2  1/2  -2   3      -2.03696513         1217.938     0.320
   7   3p1/2  1/2   1   3      -2.09823385         6318.389    -0.319
   7   3p3/2  3/2  -2   3      -2.03728148         3606.480     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.384
                                      (S)            -1.391
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000172

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22105614     -2312163.133    -0.990
   8   1s1/2  1/2  -1   2    -430.22108972      2312162.022     0.990
                                                     -1.111     0.000

   8   2s1/2 -1/2  -1   7     -48.06201823      -209129.248    -0.998
   8   2s1/2  1/2  -1   3     -48.06881568       209091.413     0.998
                                                    -37.835     0.000

   8   2p3/2 -3/2  -2   9     -40.11744975       -35190.042    -0.998
   8   2p3/2 -1/2  -2   4     -40.11921503       -11647.326    -0.340
   8   2p1/2 -1/2   1   5     -40.75458912       -61962.033     0.339
   8   2p3/2  1/2  -2   3     -40.12098995        11812.614     0.325
   8   2p1/2  1/2   1   3     -40.75285348        61803.232    -0.324
   8   2p3/2  3/2  -2   3     -40.12277466        35183.652     0.998
                                                      0.097     0.000

   8   3s1/2 -1/2  -1  11      -4.49546469       -29945.836    -1.000
   8   3s1/2  1/2  -1   3      -4.51139727        29962.314     1.000
                                                     16.478    -0.000

   8   3p3/2 -3/2  -2  14      -2.38793831        -4286.396    -1.000
   8   3p3/2 -1/2  -2   4      -2.39245174        -1252.529    -0.494
   8   3p1/2 -1/2   1   5      -2.47571199        -7747.577     0.493
   8   3p3/2  1/2  -2   4      -2.39752087         1746.719     0.138
   8   3p1/2  1/2   1   4      -2.47061912         7249.661    -0.138
   8   3p3/2  3/2  -2   3      -2.40342094         4290.123     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.371
                                      (S)           -22.468
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001440


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340792843
                  INT       -0.0340792843     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002021766
                  INT       -0.0002021766     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071814
                  INT        0.0000071814     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121661919
                  INT       -0.0121661919     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018838219
                  INT       -0.0018838219     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000908956
                  INT       -0.0000908956     RAT   1.0000000000
 IT   3  charge   DNS        0.0100618753
                  INT        0.0100618753     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044126486
                  INT       -0.0044126486     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727028
                  INT        0.0000727028     RAT   1.0000000000
 IT   4  charge   DNS        0.0164379667
                  INT        0.0164379667     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038148494
                  INT       -0.0038148494     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137172
                  INT       -0.0000137172     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338721319
                  INT       -0.0338721319     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003386668
                  INT       -0.0003386668     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000015468
                  INT        0.0000015468     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561099908
                  INT       -0.0561099908     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011251348
                  INT       -0.0011251348     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000051484
                  INT        0.0000051484     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557625793
                  INT       -0.0557625793     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003480523
                  INT       -0.0003480523     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001081792
                  INT       -0.0001081792     RAT   1.0000000000
 IT   8  charge   DNS       -0.0444543899
                  INT       -0.0444543899     RAT   1.0000000000
 IT   8  spin     DNS        0.0057579629
                  INT        0.0057579629     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006003917
                  INT       -0.0006003917     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999574616
 <SCF>:     TOTDOSEF    27.3183009306  TOTDOSEFX   27.3183009306

 <CHRDNS>:  TOTNOS       8.9999574616  DQ          -0.0000425384
 <CHRDNS>:  TOTDOS      27.3183009306  TOTDOSX     27.3183009306


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004254 els.
 E_F CORRECTION      0.00000156
 NEW FERMI ENERGY    0.70086988


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0023  -0.0005  -0.00000  0.00000    -1.64 s      0.01
  p    1.3740   1.5323    0.0308  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.3441   0.3159    0.0485   0.0010  -0.00109 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0106   0.0007  -0.00018  0.00001   -0.01
 sum   3.1775   2.9604    0.0922   0.0001  -0.00079 -0.00001    -1.66 v+c   -1.65
 E_band         1.28616987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0020  -0.0006  -0.00000  0.00000    -2.99 s      1.45
  p    2.3234   0.6544   -0.0066  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5099   2.6101   -0.8745  -0.0156   0.04761 -0.00030    -0.02 cor    1.44
  f    0.3588   0.0666    0.0100   0.0006  -0.00006  0.00002   -0.01
 sum  20.3212   3.8944   -0.8692  -0.0166   0.04746 -0.00033    -3.06 v+c   -1.62
 E_band         2.23383216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0021  -0.0010  -0.00000  0.00000    -5.29 s      4.79
  p    2.1399   0.7211    0.0050  -0.0017   0.00003 -0.00004    -0.03 ns    -0.03
  d   15.9802   3.5947   -0.2783  -0.0506   0.01360  0.00072     0.37 cor    4.76
  f    0.3474   0.0633    0.0098   0.0006  -0.00008  0.00002   -0.01
 sum  18.5922   4.9860   -0.2614  -0.0527   0.01356  0.00070    -4.95 v+c   -0.19
 E_band         2.88156409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0022  -0.0012  -0.00000  0.00000    -6.95 s      7.72
  p    2.0707   0.7643    0.0097  -0.0021   0.00008 -0.00003    -0.01 ns    -0.03
  d   13.6179   4.5968    0.2587  -0.0793  -0.00925  0.00068     0.59 cor    7.69
  f    0.3357   0.0605    0.0095   0.0006  -0.00007  0.00002   -0.01
 sum  16.1482   6.0630    0.2802  -0.0820  -0.00924  0.00066    -6.39 v+c    1.30
 E_band         3.50841109 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0107   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.3064   1.5378    0.0294  -0.0004  -0.00044  0.00001     0.01 ns     0.00
  d    1.7649   0.3787   -0.0103  -0.0018   0.00105 -0.00001     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6109   3.0176    0.0300  -0.0023   0.00066 -0.00000     1.18 v+c    1.23
 E_band         1.25938317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0081  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.6866   0.7343    0.0179  -0.0014  -0.00061  0.00001     0.02 ns    -0.00
  d   10.6846   2.5892    0.3005  -0.0026  -0.01466  0.00002     0.02 cor    0.28
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00000    0.01
 sum  12.8913   3.9425    0.3274  -0.0047  -0.01523  0.00003    -0.68 v+c   -0.40
 E_band         2.15484235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0084   0.0000  -0.00000 -0.00000     0.57 s     -1.39
  p    1.6147   0.7912    0.0202  -0.0010  -0.00061  0.00001     0.01 ns     0.01
  d   15.8996   3.5849    0.5718   0.0153  -0.02113 -0.00057    -0.21 cor   -1.38
  f    0.3109   0.0663    0.0007  -0.0004   0.00004 -0.00000    0.01
 sum  18.0255   5.0325    0.6011   0.0138  -0.02170 -0.00057     0.38 v+c   -1.01
 E_band         2.79599797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0086   0.0022  -0.00000 -0.00000    12.62 s    -22.47
  p    1.6071   0.8218    0.0184   0.0021  -0.00057 -0.00002    -0.05 ns     0.10
  d   21.5835   4.6089    1.1238   0.2281   0.06381 -0.00365    -2.37 cor  -22.37
  f    0.2984   0.0633    0.0009  -0.0003   0.00005 -0.00000   -0.00
 sum  23.6961   6.1123    1.1516   0.2320   0.06328 -0.00367    10.20 v+c  -12.17
 E_band         3.44816679 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3183   9.0000             0.0205           -0.00069
 E_band         4.87958683 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960391708656024     
 <SCF>:   QEL    21.894361467897330     
 <SCF>:   QEL    22.986022963591271     
 <SCF>:   QEL    24.062962170796911     
 <SCF>:   QEL    13.017568001691794     
 <SCF>:   QEL    21.942466129368974     
 <SCF>:   QEL    23.032494146132482     
 <SCF>:   QEL    24.112329846259154     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00958   0.00671
       3   721  23  22.98602  -0.01398  -0.00000    1  -0.00958   0.00671
       4   721  24  24.06296   0.06296   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03249   0.03249  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11233   0.11233  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456042

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  1.1916D-04     B =  4.4762D-05
     rms-error for type  2:  V =  5.3668D-04     B =  9.8710D-05
     rms-error for type  3:  V =  2.1447D-04     B =  2.7158D-04
     rms-error for type  4:  V =  8.0912D-05     B =  3.0017D-04
     rms-error for type  5:  V =  1.7835D-04     B =  3.8533D-05
     rms-error for type  6:  V =  2.8233D-04     B =  2.8673D-05
     rms-error for type  7:  V =  1.9251D-04     B =  1.2991D-04
     rms-error for type  8:  V =  9.5510D-04     B =  4.6446D-04
     iter.  75     average:  V =  9.5510D-04     B =  4.6446D-04

     execution time for last iteration        14.396 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  75 ERR 0.955E-03 0.464E-03 EF  0.70087  0.00000 D  27.318 M   0.0205  -0.0007
     ETOT      -3090.30456042    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750447     2     4    core     -
          Al     1  13   2  p  1/2      -3.993507
          Al     1  13   2  p  3/2      -3.961187     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616325     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126719     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682593
          Ti     2  22   2  p  3/2     -31.259591     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364713     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681027
          Ti     2  22   3  p  3/2      -1.632947     6    18    core     -

          V      3  23   1  s  1/2    -392.026912     2     2    core     -
          V      3  23   2  s  1/2     -42.982247     2     4    core     -
          V      3  23   2  p  1/2     -36.106609
          V      3  23   2  p  3/2     -35.586316     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073426
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202379     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048001     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736194
          Cr     4  24   2  p  3/2     -40.102603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487744     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457514
          Cr     4  24   3  p  3/2      -2.380814     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162918     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718506
          Ti     6  22   2  p  3/2     -31.295518     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393325     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707599
          Ti     6  22   3  p  3/2      -1.659317     6    18    core     -

          V      7  23   1  s  1/2    -392.057484     2     2    core     -
          V      7  23   2  s  1/2     -43.013518     2     4    core     -
          V      7  23   2  p  1/2     -36.137785
          V      7  23   2  p  3/2     -35.617496     6    10    core     -
          V      7  23   3  s  1/2      -3.955801     2    12    core     -
          V      7  23   3  p  1/2      -2.098387
          V      7  23   3  p  3/2      -2.036811     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221070     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065412     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753707
          Cr     8  24   2  p  3/2     -40.120108     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503428     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472469
          Cr     8  24   3  p  3/2      -2.395676     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630512      -345271.190    -0.997
   1   1s1/2  1/2  -1   2    -109.38628504       345271.207     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045832       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75043644        23336.110     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96120031        -3543.642    -1.000
   1   2p3/2 -1/2  -2   3      -3.96119168        -1182.007    -0.332
   1   2p1/2 -1/2   1   5      -3.99350305        -6004.004     0.332
   1   2p3/2  1/2  -2   3      -3.96118305         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99351168         6005.586    -0.334
   1   2p3/2  3/2  -2   3      -3.96117443         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61633008     -1761355.629    -0.992
   2   1s1/2  1/2  -1   2    -355.61632037      1761355.680     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.12687467      -154129.184    -0.999
   2   2s1/2  1/2  -1   3     -38.12656283       154130.842     0.999
                                                      1.658    -0.000

   2   2p3/2 -3/2  -2  10     -31.25971608       -25846.370    -0.998
   2   2p3/2 -1/2  -2   3     -31.25963271        -8619.773    -0.332
   2   2p1/2 -1/2   1   5     -31.68255186       -45064.052     0.331
   2   2p3/2  1/2  -2   3     -31.25954937         8611.242     0.333
   2   2p1/2  1/2   1   3     -31.68263364        45072.300    -0.332
   2   2p3/2  3/2  -2   3     -31.25946606        25846.651     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36516915       -21218.352    -1.000
   2   3s1/2  1/2  -1   3      -3.36425629        21218.109     1.000
                                                     -0.242     0.000

   2   3p3/2 -3/2  -2  14      -1.63339813        -2965.654    -1.000
   2   3p3/2 -1/2  -2   4      -1.63309345        -1004.601    -0.316
   2   3p1/2 -1/2   1   5      -1.68087987        -5169.770     0.316
   2   3p3/2  1/2  -2   3      -1.63279262          973.334     0.350
   2   3p1/2  1/2   1   3      -1.68118115         5201.093    -0.350
   2   3p3/2  3/2  -2   3      -1.63249548         2965.590     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.455
                                      (S)             1.466
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000726

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691823     -2023733.123    -0.991
   3   1s1/2  1/2  -1   2    -392.02690517      2023733.307     0.991
                                                      0.185    -0.000

   3   2s1/2 -1/2  -1   7     -42.98285941      -180154.590    -0.998
   3   2s1/2  1/2  -1   3     -42.98163522       180161.290     0.998
                                                      6.700    -0.000

   3   2p3/2 -3/2  -2   9     -35.58679932       -30275.541    -0.998
   3   2p3/2 -1/2  -2   3     -35.58647681       -10107.786    -0.331
   3   2p1/2 -1/2   1   5     -36.10645123       -52998.319     0.330
   3   2p3/2  1/2  -2   3     -35.58615469        10076.371     0.334
   3   2p1/2  1/2   1   3     -36.10676670        53028.586    -0.333
   3   2p3/2  3/2  -2   3     -35.58583296        30276.674     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93105496       -25386.560    -1.000
   3   3s1/2  1/2  -1   3      -3.92786863        25384.507     1.000
                                                     -2.053     0.000

   3   3p3/2 -3/2  -2  14      -2.01357072        -3598.838    -1.000
   3   3p3/2 -1/2  -2   4      -2.01249478        -1254.767    -0.287
   3   3p1/2 -1/2   1   5      -2.07294060        -6265.582     0.287
   3   3p3/2  1/2  -2   4      -2.01145594         1151.901     0.377
   3   3p1/2  1/2   1   4      -2.07398248         6368.918    -0.377
   3   3p3/2  3/2  -2   3      -2.01045061         3598.357     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.805
                                      (S)             4.832
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000973

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20239051     -2312158.751    -0.990
   4   1s1/2  1/2  -1   2    -430.20236713      2312159.154     0.990
                                                      0.403    -0.000

   4   2s1/2 -1/2  -1   7     -48.04916475      -209102.219    -0.998
   4   2s1/2  1/2  -1   3     -48.04683717       209115.117     0.998
                                                     12.898    -0.000

   4   2p3/2 -3/2  -2   9     -40.10351713       -35185.324    -0.998
   4   2p3/2 -1/2  -2   3     -40.10290680       -11757.289    -0.330
   4   2p1/2 -1/2   1   5     -40.73589683       -61855.507     0.329
   4   2p3/2  1/2  -2   3     -40.10229762        11700.560     0.335
   4   2p1/2  1/2   1   3     -40.73649265        61910.025    -0.334
   4   2p3/2  3/2  -2   3     -40.10168958        35187.501     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49048274       -29941.389    -1.000
   4   3s1/2  1/2  -1   3      -4.48500491        29935.887     1.000
                                                     -5.502     0.000

   4   3p3/2 -3/2  -2  14      -2.38347837        -4284.696    -1.000
   4   3p3/2 -1/2  -2   4      -2.38161762        -1520.433    -0.269
   4   3p1/2 -1/2   1   5      -2.45670614        -7468.738     0.269
   4   3p3/2  1/2  -2   4      -2.37984516         1352.603     0.393
   4   3p1/2  1/2   1   4      -2.45848652         7637.802    -0.393
   4   3p3/2  3/2  -2   3      -2.37814952         4283.458     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      7.764
                                      (S)             7.799
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000661

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521136      -345275.698    -0.997
   5   1s1/2  1/2  -1   2    -109.41521636       345275.718     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170606       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170710        23352.240     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266740        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266750        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01502542        -6011.273     0.333
   5   2p3/2  1/2  -2   3      -3.98266761         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01502530         6011.247    -0.333
   5   2p3/2  3/2  -2   2      -3.98266772         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.045
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994116     -1761353.489    -0.992
   6   1s1/2  1/2  -1   2    -355.64992947      1761353.541     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293885      -154128.465    -0.999
   6   2s1/2  1/2  -1   2     -38.16289671       154128.638     0.999
                                                      0.174    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553719       -25845.798    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552447        -8615.923    -0.333
   6   2p1/2 -1/2   1   5     -31.71849954       -45066.293     0.332
   6   2p3/2  1/2  -2   3     -31.29551174         8614.618     0.333
   6   2p1/2  1/2   1   3     -31.71851213        45067.570    -0.332
   6   2p3/2  3/2  -2   2     -31.29549902        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339250       -21260.922    -1.000
   6   3s1/2  1/2  -1   3      -3.39325824        21260.984     1.000
                                                      0.062    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938700        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933991         -994.292    -0.331
   6   3p1/2 -1/2   1   5      -1.70757576        -5200.317     0.330
   6   3p3/2  1/2  -2   3      -1.65929292          989.419     0.336
   6   3p1/2  1/2   1   3      -1.70762260         5205.159    -0.336
   6   3p3/2  3/2  -2   3      -1.65924602         2975.550     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000231

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748741     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05747999      2023733.612     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01332685      -180159.121    -0.998
   7   2s1/2  1/2  -1   3     -43.01370901       180156.974     0.998
                                                     -2.146     0.000

   7   2p3/2 -3/2  -2   9     -35.61734739       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744638       -10087.160    -0.333
   7   2p1/2 -1/2   1   5     -36.13783333       -53017.844     0.332
   7   2p3/2  1/2  -2   3     -35.61754541        10096.816     0.332
   7   2p1/2  1/2   1   3     -36.13773646        53008.557    -0.331
   7   2p3/2  3/2  -2   3     -35.61764448        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95531119       -25417.007    -1.000
   7   3s1/2  1/2  -1   3      -3.95629020        25417.761     1.000
                                                      0.753    -0.000

   7   3p3/2 -3/2  -2  14      -2.03633587        -3606.291    -1.000
   7   3p3/2 -1/2  -2   4      -2.03664967        -1186.822    -0.347
   7   3p1/2 -1/2   1   5      -2.09854985        -6349.690     0.347
   7   3p3/2  1/2  -2   3      -2.03696670         1218.140     0.319
   7   3p1/2  1/2   1   3      -2.09823166         6318.185    -0.319
   7   3p3/2  3/2  -2   3      -2.03728705         3606.481     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.401
                                      (S)            -1.409
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000174

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22105303     -2312163.140    -0.990
   8   1s1/2  1/2  -1   2    -430.22108691      2312162.019     0.990
                                                     -1.121     0.000

   8   2s1/2 -1/2  -1   7     -48.06198337      -209129.420    -0.998
   8   2s1/2  1/2  -1   3     -48.06884194       209091.245     0.998
                                                    -38.175     0.000

   8   2p3/2 -3/2  -2   9     -40.11742165       -35190.072    -0.998
   8   2p3/2 -1/2  -2   4     -40.11920272       -11646.602    -0.340
   8   2p1/2 -1/2   1   5     -40.75459295       -61962.729     0.339
   8   2p3/2  1/2  -2   3     -40.12099359        11813.376     0.325
   8   2p1/2  1/2   1   3     -40.75284170        61802.500    -0.324
   8   2p3/2  3/2  -2   3     -40.12279443        35183.624     0.998
                                                      0.098     0.000

   8   3s1/2 -1/2  -1  11      -4.49538965       -29945.755    -1.000
   8   3s1/2  1/2  -1   3      -4.51146554        29962.381     1.000
                                                     16.625    -0.000

   8   3p3/2 -3/2  -2  14      -2.38786550        -4286.378    -1.000
   8   3p3/2 -1/2  -2   4      -2.39241411        -1251.482    -0.495
   8   3p1/2 -1/2   1   5      -2.47574334        -7748.638     0.495
   8   3p3/2  1/2  -2   4      -2.39752721         1750.245     0.136
   8   3p1/2  1/2   1   4      -2.47060630         7246.115    -0.136
   8   3p3/2  3/2  -2   3      -2.40348740         4290.138     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.572
                                      (S)           -22.671
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001452


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340790331
                  INT       -0.0340790331     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002038873
                  INT       -0.0002038873     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000072442
                  INT        0.0000072442     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121683325
                  INT       -0.0121683325     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019012345
                  INT       -0.0019012345     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000916360
                  INT       -0.0000916360     RAT   1.0000000000
 IT   3  charge   DNS        0.0100610572
                  INT        0.0100610572     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044534190
                  INT       -0.0044534190     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000734268
                  INT        0.0000734268     RAT   1.0000000000
 IT   4  charge   DNS        0.0164353078
                  INT        0.0164353078     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038495141
                  INT       -0.0038495141     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000138615
                  INT       -0.0000138615     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338722325
                  INT       -0.0338722325     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003416948
                  INT       -0.0003416948     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000015639
                  INT        0.0000015639     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561100595
                  INT       -0.0561100595     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011348870
                  INT       -0.0011348870     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052064
                  INT        0.0000052064     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557613609
                  INT       -0.0557613609     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003496440
                  INT       -0.0003496440     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001092135
                  INT       -0.0001092135     RAT   1.0000000000
 IT   8  charge   DNS       -0.0444427751
                  INT       -0.0444427751     RAT   1.0000000000
 IT   8  spin     DNS        0.0058118672
                  INT        0.0058118672     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006056377
                  INT       -0.0006056377     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000053458
 <SCF>:     TOTDOSEF    27.3182794927  TOTDOSEFX   27.3182794927

 <CHRDNS>:  TOTNOS       9.0000053458  DQ           0.0000053458
 <CHRDNS>:  TOTDOS      27.3182794927  TOTDOSX     27.3182794927


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000535 els.
 E_F CORRECTION     -0.00000020
 NEW FERMI ENERGY    0.70086968


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0023  -0.0006  -0.00000  0.00000    -1.65 s      0.01
  p    1.3740   1.5323    0.0311  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0489   0.0010  -0.00110 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0107   0.0007  -0.00018  0.00001   -0.01
 sum   3.1775   2.9604    0.0931   0.0001  -0.00079 -0.00001    -1.67 v+c   -1.67
 E_band         1.28617066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0020  -0.0006  -0.00000  0.00000    -3.01 s      1.47
  p    2.3233   0.6544   -0.0067  -0.0011  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5103   2.6101   -0.8825  -0.0157   0.04804 -0.00030    -0.02 cor    1.45
  f    0.3588   0.0666    0.0100   0.0006  -0.00006  0.00002   -0.01
 sum  20.3215   3.8944   -0.8771  -0.0167   0.04789 -0.00033    -3.09 v+c   -1.63
 E_band         2.23382744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0021  -0.0010  -0.00000  0.00000    -5.34 s      4.83
  p    2.1399   0.7211    0.0051  -0.0017   0.00003 -0.00004    -0.03 ns    -0.03
  d   15.9801   3.5947   -0.2807  -0.0511   0.01370  0.00073     0.38 cor    4.81
  f    0.3474   0.0633    0.0099   0.0006  -0.00008  0.00002   -0.01
 sum  18.5921   4.9860   -0.2636  -0.0532   0.01366  0.00071    -4.99 v+c   -0.19
 E_band         2.88156301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0022  -0.0012  -0.00000  0.00000    -7.02 s      7.80
  p    2.0707   0.7643    0.0098  -0.0021   0.00008 -0.00003    -0.01 ns    -0.04
  d   13.6178   4.5968    0.2614  -0.0801  -0.00936  0.00068     0.59 cor    7.76
  f    0.3357   0.0605    0.0096   0.0006  -0.00007  0.00002   -0.01
 sum  16.1481   6.0630    0.2831  -0.0828  -0.00935  0.00067    -6.45 v+c    1.32
 E_band         3.50840888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0108   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.3064   1.5378    0.0297  -0.0004  -0.00044  0.00001     0.01 ns     0.00
  d    1.7649   0.3787   -0.0104  -0.0018   0.00106 -0.00001     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6109   3.0176    0.0303  -0.0023   0.00067 -0.00000     1.19 v+c    1.24
 E_band         1.25938340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0082  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.6866   0.7343    0.0181  -0.0015  -0.00062  0.00001     0.02 ns    -0.00
  d   10.6848   2.5892    0.3034  -0.0026  -0.01480  0.00002     0.02 cor    0.29
  f    0.3239   0.0693    0.0009  -0.0005   0.00005 -0.00001    0.01
 sum  12.8915   3.9425    0.3306  -0.0048  -0.01537  0.00003    -0.69 v+c   -0.40
 E_band         2.15484336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0085   0.0000  -0.00000 -0.00000     0.58 s     -1.41
  p    1.6147   0.7912    0.0204  -0.0010  -0.00062  0.00001     0.01 ns     0.01
  d   15.9000   3.5849    0.5773   0.0155  -0.02132 -0.00058    -0.22 cor   -1.40
  f    0.3109   0.0663    0.0007  -0.0004   0.00005 -0.00000    0.01
 sum  18.0259   5.0325    0.6068   0.0140  -0.02189 -0.00058     0.38 v+c   -1.02
 E_band         2.79600025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0087   0.0022  -0.00000 -0.00000    12.74 s    -22.67
  p    1.6071   0.8218    0.0186   0.0021  -0.00058 -0.00002    -0.05 ns     0.10
  d   21.5826   4.6089    1.1338   0.2301   0.06441 -0.00368    -2.39 cor  -22.57
  f    0.2984   0.0633    0.0009  -0.0003   0.00005 -0.00000   -0.00
 sum  23.6952   6.1123    1.1619   0.2340   0.06388 -0.00370    10.30 v+c  -12.28
 E_band         3.44815929 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3183   9.0000             0.0207           -0.00069
 E_band         4.87958559 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960391874344658     
 <SCF>:   QEL    21.894355835553345     
 <SCF>:   QEL    22.986020884546075     
 <SCF>:   QEL    24.062961015581411     
 <SCF>:   QEL    13.017568433049906     
 <SCF>:   QEL    21.942467049051327     
 <SCF>:   QEL    23.032496049096629     
 <SCF>:   QEL    24.112329588842034     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961   0.00000    1  -0.00958   0.00671
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00958   0.00671
       3   721  23  22.98602  -0.01398   0.00000    1  -0.00958   0.00671
       4   721  24  24.06296   0.06296   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03250   0.03250   0.00000    2   0.00958  -0.00671
       8   721  24  24.11233   0.11233   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456055

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  1.1361D-04     B =  4.4494D-05
     rms-error for type  2:  V =  4.8998D-04     B =  9.8970D-05
     rms-error for type  3:  V =  2.0184D-04     B =  2.7186D-04
     rms-error for type  4:  V =  8.3407D-05     B =  3.0057D-04
     rms-error for type  5:  V =  1.7255D-04     B =  3.8751D-05
     rms-error for type  6:  V =  2.7793D-04     B =  2.8675D-05
     rms-error for type  7:  V =  1.9943D-04     B =  1.2927D-04
     rms-error for type  8:  V =  9.4146D-04     B =  4.6854D-04
     iter.  76     average:  V =  9.4146D-04     B =  4.6854D-04

     execution time for last iteration        14.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  76 ERR 0.941E-03 0.469E-03 EF  0.70087 -0.00000 D  27.318 M   0.0207  -0.0007
     ETOT      -3090.30456055    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386289     2     2    core     -
          Al     1  13   2  s  1/2      -6.750441     2     4    core     -
          Al     1  13   2  p  1/2      -3.993501
          Al     1  13   2  p  3/2      -3.961181     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616346     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126738     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682612
          Ti     2  22   2  p  3/2     -31.259610     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681042
          Ti     2  22   3  p  3/2      -1.632962     6    18    core     -

          V      3  23   1  s  1/2    -392.026910     2     2    core     -
          V      3  23   2  s  1/2     -42.982244     2     4    core     -
          V      3  23   2  p  1/2     -36.106605
          V      3  23   2  p  3/2     -35.586313     6    10    core     -
          V      3  23   3  s  1/2      -3.929459     2    12    core     -
          V      3  23   3  p  1/2      -2.073424
          V      3  23   3  p  3/2      -2.012008     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202362     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047988     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736180
          Cr     4  24   2  p  3/2     -40.102590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487738     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Al     5  13   1  s  1/2    -109.415211     2     2    core     -
          Al     5  13   2  s  1/2      -6.771704     2     4    core     -
          Al     5  13   2  p  1/2      -4.015022
          Al     5  13   2  p  3/2      -3.982665     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649928     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162915     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718502
          Ti     6  22   2  p  3/2     -31.295515     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393322     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707596
          Ti     6  22   3  p  3/2      -1.659313     6    18    core     -

          V      7  23   1  s  1/2    -392.057467     2     2    core     -
          V      7  23   2  s  1/2     -43.013507     2     4    core     -
          V      7  23   2  p  1/2     -36.137773
          V      7  23   2  p  3/2     -35.617484     6    10    core     -
          V      7  23   3  s  1/2      -3.955793     2    12    core     -
          V      7  23   3  p  1/2      -2.098380
          V      7  23   3  p  3/2      -2.036804     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220984     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065320     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753615
          Cr     8  24   2  p  3/2     -40.120016     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503365     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472410
          Cr     8  24   3  p  3/2      -2.395618     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630056      -345271.187    -0.997
   1   1s1/2  1/2  -1   2    -109.38627785       345271.205     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045326       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75042854        23336.111     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119567        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118593        -1182.109    -0.332
   1   2p1/2 -1/2   1   5      -3.99349620        -6003.903     0.332
   1   2p3/2  1/2  -2   3      -3.96117619         1180.323     0.334
   1   2p1/2  1/2   1   3      -3.99350593         6005.688    -0.334
   1   2p3/2  3/2  -2   3      -3.96116647         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635117     -1761355.627    -0.992
   2   1s1/2  1/2  -1   2    -355.61634021      1761355.684     0.992
                                                      0.057    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691595      -154129.069    -0.999
   2   2s1/2  1/2  -1   3     -38.12655952       154130.964     0.999
                                                      1.896    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975312       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965784        -8620.384    -0.332
   2   2p1/2 -1/2   1   5     -31.68256524       -45063.464     0.331
   2   2p3/2  1/2  -2   3     -31.25956260         8610.634     0.333
   2   2p1/2  1/2   1   3     -31.68265869        45072.889    -0.333
   2   2p3/2  3/2  -2   3     -31.25946741        25846.672     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36525017       -21218.379    -1.000
   2   3s1/2  1/2  -1   3      -3.36420689        21218.101     1.000
                                                     -0.278     0.000

   2   3p3/2 -3/2  -2  14      -1.63347802        -2965.661    -1.000
   2   3p3/2 -1/2  -2   4      -1.63312923        -1006.964    -0.314
   2   3p1/2 -1/2   1   5      -1.68087503        -5167.407     0.314
   2   3p3/2  1/2  -2   3      -1.63278546          971.233     0.352
   2   3p1/2  1/2   1   3      -1.68121930         5203.203    -0.352
   2   3p3/2  3/2  -2   3      -1.63244652         2965.588     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.662
                                      (S)             1.675
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000827

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691689     -2023733.110    -0.991
   3   1s1/2  1/2  -1   2    -392.02690213      2023733.322     0.991
                                                      0.212    -0.000

   3   2s1/2 -1/2  -1   7     -42.98294995      -180154.076    -0.998
   3   2s1/2  1/2  -1   3     -42.98153808       180161.806     0.998
                                                      7.729    -0.000

   3   2p3/2 -3/2  -2   9     -35.58687017       -30275.454    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649819       -10110.207    -0.331
   3   2p1/2 -1/2   1   5     -36.10642404       -52995.988     0.330
   3   2p3/2  1/2  -2   3     -35.58612673        10073.979     0.335
   3   2p1/2  1/2   1   3     -36.10678784        53030.891    -0.334
   3   2p3/2  3/2  -2   3     -35.58575578        30276.761     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93129637       -25386.714    -1.000
   3   3s1/2  1/2  -1   3      -3.92762173        25384.342     1.000
                                                     -2.371     0.000

   3   3p3/2 -3/2  -2  14      -2.01380721        -3598.874    -1.000
   3   3p3/2 -1/2  -2   4      -2.01255998        -1263.919    -0.280
   3   3p1/2 -1/2   1   5      -2.07287012        -6256.391     0.279
   3   3p3/2  1/2  -2   4      -2.01136244         1145.251     0.384
   3   3p1/2  1/2   1   4      -2.07407117         6375.601    -0.384
   3   3p3/2  3/2  -2   3      -2.01020909         3598.318     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.540
                                      (S)             5.570
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001120

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20237551     -2312158.714    -0.990
   4   1s1/2  1/2  -1   2    -430.20234873      2312159.181     0.990
                                                      0.468    -0.000

   4   2s1/2 -1/2  -1   7     -48.04934023      -209101.163    -0.998
   4   2s1/2  1/2  -1   3     -48.04663608       209116.151     0.998
                                                     14.988    -0.000

   4   2p3/2 -3/2  -2   9     -40.10365157       -35185.145    -0.998
   4   2p3/2 -1/2  -2   3     -40.10294233       -11761.917    -0.330
   4   2p1/2 -1/2   1   5     -40.73583569       -61851.053     0.329
   4   2p3/2  1/2  -2   3     -40.10223464        11696.015     0.336
   4   2p1/2  1/2   1   3     -40.73652785        61914.387    -0.335
   4   2p3/2  3/2  -2   3     -40.10152849        35187.675     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49091987       -29941.816    -1.000
   4   3s1/2  1/2  -1   3      -4.48455650        29935.415     1.000
                                                     -6.401     0.000

   4   3p3/2 -3/2  -2  14      -2.38390388        -4284.792    -1.000
   4   3p3/2 -1/2  -2   4      -2.38172619        -1537.015    -0.259
   4   3p1/2 -1/2   1   5      -2.45658672        -7452.044     0.258
   4   3p3/2  1/2  -2   4      -2.37966885         1341.930     0.402
   4   3p1/2  1/2   1   4      -2.45865328         7648.567    -0.402
   4   3p3/2  3/2  -2   3      -2.37771390         4283.352     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.013
                                      (S)             9.054
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000766

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520769      -345275.694    -0.997
   5   1s1/2  1/2  -1   2    -109.41521381       345275.716     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170274       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170439        23352.243     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266423        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266453        -1182.471    -0.333
   5   2p1/2 -1/2   1   6      -4.01502265        -6011.292     0.333
   5   2p3/2  1/2  -2   3      -3.98266484         1182.528     0.333
   5   2p1/2  1/2   1   3      -4.01502232         6011.229    -0.333
   5   2p3/2  3/2  -2   2      -3.98266514         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993516     -1761353.479    -0.992
   6   1s1/2  1/2  -1   2    -355.64992175      1761353.539     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293699      -154128.457    -0.999
   6   2s1/2  1/2  -1   2     -38.16289263       154128.634     0.999
                                                      0.178    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553507       -25845.796    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552152        -8615.965    -0.333
   6   2p1/2 -1/2   1   5     -31.71849575       -45066.248     0.332
   6   2p3/2  1/2  -2   3     -31.29550797         8614.576     0.333
   6   2p1/2  1/2   1   3     -31.71850916        45067.609    -0.332
   6   2p3/2  3/2  -2   2     -31.29549442        25845.824     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339352       -21260.921    -1.000
   6   3s1/2  1/2  -1   3      -3.39325122        21260.995     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938839        -2975.519    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933824         -994.452    -0.330
   6   3p1/2 -1/2   1   5      -1.70757109        -5200.162     0.330
   6   3p3/2  1/2  -2   3      -1.65928820          989.262     0.336
   6   3p1/2  1/2   1   3      -1.70762096         5205.315    -0.336
   6   3p3/2  3/2  -2   3      -1.65923825         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.309
                                      (S)             0.312
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000257

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747168     -2023733.622    -0.991
   7   1s1/2  1/2  -1   2    -392.05746323      2023733.602     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01327903      -180159.315    -0.998
   7   2s1/2  1/2  -1   3     -43.01373469       180156.758     0.998
                                                     -2.557     0.000

   7   2p3/2 -3/2  -2   9     -35.61730709       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742516       -10086.229    -0.333
   7   2p1/2 -1/2   1   5     -36.13783099       -53018.734     0.332
   7   2p3/2  1/2  -2   3     -35.61754329        10097.748     0.332
   7   2p1/2  1/2   1   3     -36.13771543        53007.656    -0.331
   7   2p3/2  3/2  -2   3     -35.61766147        30275.731     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95520918       -25416.934    -1.000
   7   3s1/2  1/2  -1   3      -3.95637693        25417.829     1.000
                                                      0.895    -0.000

   7   3p3/2 -3/2  -2  14      -2.03623646        -3606.273    -1.000
   7   3p3/2 -1/2  -2   4      -2.03661011        -1183.947    -0.349
   7   3p1/2 -1/2   1   5      -2.09857435        -6352.581     0.349
   7   3p3/2  1/2  -2   3      -2.03698833         1221.314     0.317
   7   3p1/2  1/2   1   3      -2.09819474         6314.993    -0.316
   7   3p3/2  3/2  -2   3      -2.03737130         3606.498     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.674
                                      (S)            -1.683
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000210

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22096426     -2312163.232    -0.990
   8   1s1/2  1/2  -1   2    -430.22100299      2312161.952     0.990
                                                     -1.280     0.000

   8   2s1/2 -1/2  -1   7     -48.06140458      -209132.125    -0.998
   8   2s1/2  1/2  -1   3     -48.06923542       209088.539     0.998
                                                    -43.586     0.000

   8   2p3/2 -3/2  -2   9     -40.11694864       -35190.530    -0.998
   8   2p3/2 -1/2  -2   4     -40.11898061       -11635.096    -0.341
   8   2p1/2 -1/2   1   5     -40.75462792       -61973.774     0.340
   8   2p3/2  1/2  -2   3     -40.12102534        11825.514     0.324
   8   2p1/2  1/2   1   3     -40.75262843        61790.829    -0.323
   8   2p3/2  3/2  -2   3     -40.12308308        35183.168     0.998
                                                      0.111     0.000

   8   3s1/2 -1/2  -1  11      -4.49418702       -29944.425    -1.000
   8   3s1/2  1/2  -1   3      -4.51254256        29963.402     1.000
                                                     18.977    -0.000

   8   3p3/2 -3/2  -2  14      -2.38669926        -4286.077    -1.000
   8   3p3/2 -1/2  -2   4      -2.39179584        -1235.952    -0.515
   8   3p1/2 -1/2   1   5      -2.47624565        -7764.365     0.514
   8   3p3/2  1/2  -2   4      -2.39760233         1807.887     0.106
   8   3p1/2  1/2   1   4      -2.47041182         7188.138    -0.106
   8   3p3/2  3/2  -2   3      -2.40453659         4290.370     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -25.776
                                      (S)           -25.889
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001646


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340644519
                  INT       -0.0340644519     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002312985
                  INT       -0.0002312985     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000082049
                  INT        0.0000082049     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122441938
                  INT       -0.0122441938     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021673179
                  INT       -0.0021673179     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001037717
                  INT       -0.0001037717     RAT   1.0000000000
 IT   3  charge   DNS        0.0100552868
                  INT        0.0100552868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0050978222
                  INT       -0.0050978222     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000849480
                  INT        0.0000849480     RAT   1.0000000000
 IT   4  charge   DNS        0.0164285748
                  INT        0.0164285748     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043993215
                  INT       -0.0043993215     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161330
                  INT       -0.0000161330     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338677769
                  INT       -0.0338677769     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003893379
                  INT       -0.0003893379     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018229
                  INT        0.0000018229     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560866079
                  INT       -0.0560866079     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012895174
                  INT       -0.0012895174     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063130
                  INT        0.0000063130     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557030234
                  INT       -0.0557030234     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003762423
                  INT       -0.0003762423     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001251034
                  INT       -0.0001251034     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442026467
                  INT       -0.0442026467     RAT   1.0000000000
 IT   8  spin     DNS        0.0066630803
                  INT        0.0066630803     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006870629
                  INT       -0.0006870629     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000636571
 <SCF>:     TOTDOSEF    27.3266750938  TOTDOSEFX   27.3266750938

 <CHRDNS>:  TOTNOS       9.0000636571  DQ           0.0000636571
 <CHRDNS>:  TOTDOS      27.3266750938  TOTDOSX     27.3266750938


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006366 els.
 E_F CORRECTION     -0.00000233
 NEW FERMI ENERGY    0.70086735


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.89 s      0.01
  p    1.3748   1.5323    0.0356  -0.0012   0.00055 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0559   0.0011  -0.00125 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0122   0.0008  -0.00021  0.00001   -0.01
 sum   3.1787   2.9604    0.1065   0.0001  -0.00091 -0.00002    -1.92 v+c   -1.91
 E_band         1.28619140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0023  -0.0006  -0.00000  0.00000    -3.43 s      1.67
  p    2.3253   0.6544   -0.0073  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5267   2.6100   -1.0100  -0.0179   0.05484 -0.00034    -0.02 cor    1.66
  f    0.3588   0.0666    0.0115   0.0007  -0.00007  0.00002   -0.01
 sum  20.3401   3.8943   -1.0034  -0.0191   0.05467 -0.00038    -3.52 v+c   -1.85
 E_band         2.23374807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.12 s      5.57
  p    2.1416   0.7210    0.0061  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9928   3.5947   -0.3201  -0.0587   0.01538  0.00084     0.43 cor    5.54
  f    0.3474   0.0633    0.0113   0.0007  -0.00009  0.00002   -0.01
 sum  18.6067   4.9860   -0.3001  -0.0611   0.01533  0.00082    -5.72 v+c   -0.19
 E_band         2.88155000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.10 s      9.05
  p    2.0724   0.7643    0.0116  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6260   4.5968    0.3037  -0.0926  -0.01118  0.00079     0.68 cor    9.01
  f    0.3357   0.0605    0.0110   0.0007  -0.00009  0.00002   -0.01
 sum  16.1581   6.0629    0.3289  -0.0957  -0.01118  0.00077    -7.43 v+c    1.58
 E_band         3.50838148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0123   0.0004  -0.00000 -0.00000     1.36 s      0.05
  p    1.3072   1.5378    0.0341  -0.0004  -0.00051  0.00001     0.01 ns     0.00
  d    1.7660   0.3787   -0.0117  -0.0020   0.00125 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6129   3.0176    0.0350  -0.0026   0.00080 -0.00000     1.39 v+c    1.44
 E_band         1.25939114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0094  -0.0002  -0.00000  0.00000    -0.81 s      0.31
  p    1.6879   0.7342    0.0210  -0.0017  -0.00071  0.00001     0.02 ns    -0.00
  d   10.6901   2.5892    0.3488  -0.0029  -0.01691  0.00003     0.02 cor    0.31
  f    0.3240   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8983   3.9425    0.3802  -0.0053  -0.01756  0.00003    -0.76 v+c   -0.45
 E_band         2.15486252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0097   0.0001  -0.00000 -0.00000     0.72 s     -1.68
  p    1.6159   0.7912    0.0236  -0.0012  -0.00070  0.00001     0.02 ns     0.01
  d   15.9062   3.5850    0.6630   0.0183  -0.02429 -0.00067    -0.25 cor   -1.67
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0336   5.0325    0.6971   0.0166  -0.02494 -0.00067     0.49 v+c   -1.18
 E_band         2.79604135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0099   0.0025  -0.00000 -0.00000    14.56 s    -25.89
  p    1.6084   0.8218    0.0216   0.0024  -0.00066 -0.00002    -0.05 ns     0.11
  d   21.5630   4.6089    1.2905   0.2628   0.07391 -0.00419    -2.73 cor  -25.78
  f    0.2986   0.0633    0.0010  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6771   6.1123    1.3231   0.2673   0.07330 -0.00421    11.78 v+c  -14.00
 E_band         3.44803866 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3267   9.0000             0.0235           -0.00079
 E_band         4.87957520 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960402441990562     
 <SCF>:   QEL    21.894261233620043     
 <SCF>:   QEL    22.985987407098172     
 <SCF>:   QEL    24.062944168109635     
 <SCF>:   QEL    13.017572336437976     
 <SCF>:   QEL    21.942476253978008     
 <SCF>:   QEL    23.032517972867833     
 <SCF>:   QEL    24.112330563510554     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96040  -0.03960   0.00000    1  -0.00959   0.00672
       2   721  22  21.89426  -0.10574   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01757   0.01757   0.00000    2   0.00959  -0.00672
       6   721  22  21.94248  -0.05752   0.00000    2   0.00959  -0.00672
       7   721  23  23.03252   0.03252  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11233   0.11233   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456221

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.8459D-05     B =  4.2205D-05
     rms-error for type  2:  V =  2.9133D-04     B =  1.0616D-04
     rms-error for type  3:  V =  4.5546D-05     B =  2.7714D-04
     rms-error for type  4:  V =  1.0742D-04     B =  2.9726D-04
     rms-error for type  5:  V =  4.8677D-05     B =  4.1222D-05
     rms-error for type  6:  V =  1.6545D-04     B =  3.2857D-05
     rms-error for type  7:  V =  2.1582D-04     B =  1.2341D-04
     rms-error for type  8:  V =  5.6240D-04     B =  5.3604D-04
     iter.  77     average:  V =  5.6240D-04     B =  5.3604D-04

     execution time for last iteration        14.214 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  77 ERR 0.562E-03 0.536E-03 EF  0.70087 -0.00000 D  27.327 M   0.0235  -0.0008
     ETOT      -3090.30456221    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386289     2     2    core     -
          Al     1  13   2  s  1/2      -6.750442     2     4    core     -
          Al     1  13   2  p  1/2      -3.993502
          Al     1  13   2  p  3/2      -3.961182     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616324     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126725     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682598
          Ti     2  22   2  p  3/2     -31.259596     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681038
          Ti     2  22   3  p  3/2      -1.632958     6    18    core     -

          V      3  23   1  s  1/2    -392.026895     2     2    core     -
          V      3  23   2  s  1/2     -42.982238     2     4    core     -
          V      3  23   2  p  1/2     -36.106598
          V      3  23   2  p  3/2     -35.586306     6    10    core     -
          V      3  23   3  s  1/2      -3.929459     2    12    core     -
          V      3  23   3  p  1/2      -2.073424
          V      3  23   3  p  3/2      -2.012008     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202348     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487739     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Al     5  13   1  s  1/2    -109.415211     2     2    core     -
          Al     5  13   2  s  1/2      -6.771703     2     4    core     -
          Al     5  13   2  p  1/2      -4.015022
          Al     5  13   2  p  3/2      -3.982664     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649925     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162913     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718501
          Ti     6  22   2  p  3/2     -31.295513     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393323     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707596
          Ti     6  22   3  p  3/2      -1.659314     6    18    core     -

          V      7  23   1  s  1/2    -392.057467     2     2    core     -
          V      7  23   2  s  1/2     -43.013508     2     4    core     -
          V      7  23   2  p  1/2     -36.137775
          V      7  23   2  p  3/2     -35.617486     6    10    core     -
          V      7  23   3  s  1/2      -3.955795     2    12    core     -
          V      7  23   3  p  1/2      -2.098382
          V      7  23   3  p  3/2      -2.036806     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220991     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065339     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753632
          Cr     8  24   2  p  3/2     -40.120033     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503381     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472425
          Cr     8  24   3  p  3/2      -2.395633     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629996      -345271.187    -0.997
   1   1s1/2  1/2  -1   2    -109.38627803       345271.205     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045424       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75043037        23336.109     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119643        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118701        -1182.078    -0.332
   1   2p1/2 -1/2   1   5      -3.99349760        -6003.932     0.332
   1   2p3/2  1/2  -2   3      -3.96117760         1180.352     0.334
   1   2p1/2  1/2   1   3      -3.99350701         6005.657    -0.334
   1   2p3/2  3/2  -2   3      -3.96116820         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61632884     -1761355.616    -0.992
   2   1s1/2  1/2  -1   2    -355.61631825      1761355.671     0.992
                                                      0.055    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689645      -154129.086    -0.999
   2   2s1/2  1/2  -1   3     -38.12655346       154130.910     0.999
                                                      1.824    -0.000

   2   2p3/2 -3/2  -2  10     -31.25973390       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964220        -8620.198    -0.332
   2   2p1/2 -1/2   1   5     -31.68255307       -45063.634     0.331
   2   2p3/2  1/2  -2   3     -31.25955055         8610.816     0.333
   2   2p1/2  1/2   1   3     -31.68264301        45072.704    -0.332
   2   2p3/2  3/2  -2   3     -31.25945894        25846.662     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36522560       -21218.362    -1.000
   2   3s1/2  1/2  -1   3      -3.36422164        21218.094     1.000
                                                     -0.267     0.000

   2   3p3/2 -3/2  -2  14      -1.63345397        -2965.657    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311850        -1006.249    -0.315
   2   3p1/2 -1/2   1   5      -1.68087649        -5168.118     0.315
   2   3p3/2  1/2  -2   3      -1.63278768          971.864     0.351
   2   3p1/2  1/2   1   3      -1.68120779         5202.565    -0.351
   2   3p3/2  3/2  -2   3      -1.63246132         2965.586     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.599
                                      (S)             1.612
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000797

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690243     -2023733.103    -0.991
   3   1s1/2  1/2  -1   2    -392.02688817      2023733.307     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98291550      -180154.216    -0.998
   3   2s1/2  1/2  -1   3     -42.98156071       180161.632     0.998
                                                      7.416    -0.000

   3   2p3/2 -3/2  -2   9     -35.58684079       -30275.477    -0.998
   3   2p3/2 -1/2  -2   3     -35.58648385       -10109.469    -0.331
   3   2p1/2 -1/2   1   5     -36.10642439       -52996.691     0.330
   3   2p3/2  1/2  -2   3     -35.58612740        10074.705     0.335
   3   2p1/2  1/2   1   3     -36.10677350        53030.184    -0.334
   3   2p3/2  3/2  -2   3     -35.58577142        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93122218       -25386.658    -1.000
   3   3s1/2  1/2  -1   3      -3.92769604        25384.384     1.000
                                                     -2.274     0.000

   3   3p3/2 -3/2  -2  14      -2.01373464        -3598.862    -1.000
   3   3p3/2 -1/2  -2   4      -2.01253969        -1261.116    -0.282
   3   3p1/2 -1/2   1   5      -2.07289069        -6259.203     0.282
   3   3p3/2  1/2  -2   4      -2.01139039         1147.255     0.382
   3   3p1/2  1/2   1   4      -2.07404336         6373.584    -0.382
   3   3p3/2  3/2  -2   3      -2.01028190         3598.329     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.316
                                      (S)             5.346
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001075

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236074     -2312158.709    -0.990
   4   1s1/2  1/2  -1   2    -430.20233498      2312159.157     0.990
                                                      0.448    -0.000

   4   2s1/2 -1/2  -1   7     -48.04927942      -209101.457    -0.998
   4   2s1/2  1/2  -1   3     -48.04668833       209115.817     0.998
                                                     14.360    -0.000

   4   2p3/2 -3/2  -2   9     -40.10360179       -35185.194    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292225       -11760.525    -0.330
   4   2p1/2 -1/2   1   5     -40.73584453       -61852.382     0.329
   4   2p3/2  1/2  -2   3     -40.10224414        11697.377     0.335
   4   2p1/2  1/2   1   3     -40.73650776        61913.069    -0.334
   4   2p3/2  3/2  -2   3     -40.10156744        35187.618     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49078778       -29941.679    -1.000
   4   3s1/2  1/2  -1   3      -4.48469020        29935.549     1.000
                                                     -6.130     0.000

   4   3p3/2 -3/2  -2  14      -2.38377536        -4284.762    -1.000
   4   3p3/2 -1/2  -2   4      -2.38169328        -1531.989    -0.262
   4   3p1/2 -1/2   1   5      -2.45662123        -7457.100     0.262
   4   3p3/2  1/2  -2   4      -2.37972137         1345.090     0.399
   4   3p1/2  1/2   1   4      -2.45860196         7645.376    -0.399
   4   3p3/2  3/2  -2   3      -2.37784382         4283.382     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.639
                                      (S)             8.678
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000735

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520802      -345275.696    -0.997
   5   1s1/2  1/2  -1   2    -109.41521379       345275.717     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170246       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170391        23352.242     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266393        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266416        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01502222        -6011.286     0.333
   5   2p3/2  1/2  -2   3      -3.98266440         1182.522     0.333
   5   2p1/2  1/2   1   3      -4.01502196         6011.235    -0.333
   5   2p3/2  3/2  -2   2      -3.98266464         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993111     -1761353.477    -0.992
   6   1s1/2  1/2  -1   2    -355.64991822      1761353.535     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293519      -154128.453    -0.999
   6   2s1/2  1/2  -1   2     -38.16289163       154128.629     0.999
                                                      0.176    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553299       -25845.795    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551972        -8615.950    -0.333
   6   2p1/2 -1/2   1   5     -31.71849421       -45066.261     0.332
   6   2p3/2  1/2  -2   3     -31.29550646         8614.590     0.333
   6   2p1/2  1/2   1   3     -31.71850734        45067.593    -0.332
   6   2p3/2  3/2  -2   2     -31.29549319        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339225       -21260.920    -1.000
   6   3s1/2  1/2  -1   3      -3.39325278        21260.991     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938704        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933794         -994.397    -0.331
   6   3p1/2 -1/2   1   5      -1.70757183        -5200.215     0.330
   6   3p3/2  1/2  -2   3      -1.65928895          989.316     0.336
   6   3p1/2  1/2   1   3      -1.70762065         5205.261    -0.336
   6   3p3/2  3/2  -2   3      -1.65924006         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.302
                                      (S)             0.304
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000249

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747091     -2023733.618    -0.991
   7   1s1/2  1/2  -1   2    -392.05746278      2023733.599     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01329309      -180159.242    -0.998
   7   2s1/2  1/2  -1   3     -43.01372386       180156.824     0.998
                                                     -2.418     0.000

   7   2p3/2 -3/2  -2   9     -35.61731818       -30276.153    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742979       -10086.544    -0.333
   7   2p1/2 -1/2   1   5     -36.13782919       -53018.429     0.332
   7   2p3/2  1/2  -2   3     -35.61754145        10097.431     0.332
   7   2p1/2  1/2   1   3     -36.13771996        53007.958    -0.331
   7   2p3/2  3/2  -2   3     -35.61765316        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95524295       -25416.959    -1.000
   7   3s1/2  1/2  -1   3      -3.95634675        25417.806     1.000
                                                      0.847    -0.000

   7   3p3/2 -3/2  -2  14      -2.03626933        -3606.279    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662272        -1184.919    -0.349
   7   3p1/2 -1/2   1   5      -2.09856519        -6351.604     0.348
   7   3p3/2  1/2  -2   3      -2.03698020         1220.235     0.318
   7   3p1/2  1/2   1   3      -2.09820640         6316.078    -0.317
   7   3p3/2  3/2  -2   3      -2.03734192         3606.492     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.581
                                      (S)            -1.590
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000198

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22097219     -2312163.190    -0.990
   8   1s1/2  1/2  -1   2    -430.22100949      2312161.957     0.990
                                                     -1.233     0.000

   8   2s1/2 -1/2  -1   7     -48.06156759      -209131.303    -0.998
   8   2s1/2  1/2  -1   3     -48.06910994       209089.322     0.998
                                                    -41.981     0.000

   8   2p3/2 -3/2  -2   9     -40.11707914       -35190.389    -0.998
   8   2p3/2 -1/2  -2   4     -40.11903671       -11638.504    -0.341
   8   2p1/2 -1/2   1   5     -40.75460757       -61970.493     0.340
   8   2p3/2  1/2  -2   3     -40.12100612        11821.906     0.324
   8   2p1/2  1/2   1   3     -40.75268173        61794.288    -0.323
   8   2p3/2  3/2  -2   3     -40.12298760        35183.299     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49454198       -29944.809    -1.000
   8   3s1/2  1/2  -1   3      -4.51222103        29963.089     1.000
                                                     18.280    -0.000

   8   3p3/2 -3/2  -2  14      -2.38704359        -4286.164    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197983        -1240.342    -0.509
   8   3p1/2 -1/2   1   5      -2.47609250        -7759.912     0.509
   8   3p3/2  1/2  -2   4      -2.39758175         1790.479     0.115
   8   3p1/2  1/2   1   4      -2.47046425         7205.641    -0.115
   8   3p3/2  3/2  -2   3      -2.40422347         4290.299     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.825
                                      (S)           -24.933
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001589


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340679484
                  INT       -0.0340679484     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002231495
                  INT       -0.0002231495     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000079175
                  INT        0.0000079175     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122234681
                  INT       -0.0122234681     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020874448
                  INT       -0.0020874448     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001002147
                  INT       -0.0001002147     RAT   1.0000000000
 IT   3  charge   DNS        0.0100585126
                  INT        0.0100585126     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049047747
                  INT       -0.0049047747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000814656
                  INT        0.0000814656     RAT   1.0000000000
 IT   4  charge   DNS        0.0164352098
                  INT        0.0164352098     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042348440
                  INT       -0.0042348440     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000154691
                  INT       -0.0000154691     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338684998
                  INT       -0.0338684998     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003750898
                  INT       -0.0003750898     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017456
                  INT        0.0000017456     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560911780
                  INT       -0.0560911780     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012433521
                  INT       -0.0012433521     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059789
                  INT        0.0000059789     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557174416
                  INT       -0.0557174416     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003696694
                  INT       -0.0003696694     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001202277
                  INT       -0.0001202277     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442740697
                  INT       -0.0442740697     RAT   1.0000000000
 IT   8  spin     DNS        0.0064087824
                  INT        0.0064087824     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006629041
                  INT       -0.0006629041     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999676932
 <SCF>:     TOTDOSEF    27.3248058028  TOTDOSEFX   27.3248058028

 <CHRDNS>:  TOTNOS       8.9999676932  DQ          -0.0000323068
 <CHRDNS>:  TOTDOS      27.3248058028  TOTDOSX     27.3248058028


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003231 els.
 E_F CORRECTION      0.00000118
 NEW FERMI ENERGY    0.70086853


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0026  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.3747   1.5323    0.0343  -0.0011   0.00053 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0538   0.0011  -0.00121 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0118   0.0008  -0.00020  0.00001   -0.01
 sum   3.1784   2.9604    0.1024   0.0001  -0.00087 -0.00002    -1.84 v+c   -1.84
 E_band         1.28618675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.31 s      1.61
  p    2.3249   0.6544   -0.0071  -0.0012  -0.00010 -0.00005    -0.05 ns    -0.01
  d   17.5226   2.6101   -0.9718  -0.0173   0.05281 -0.00033    -0.02 cor    1.60
  f    0.3588   0.0666    0.0111   0.0007  -0.00007  0.00002   -0.01
 sum  20.3356   3.8943   -0.9657  -0.0184   0.05264 -0.00036    -3.39 v+c   -1.79
 E_band         2.23378960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0024  -0.0011  -0.00000  0.00000    -5.88 s      5.35
  p    2.1413   0.7211    0.0058  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9902   3.5947   -0.3084  -0.0564   0.01489  0.00081     0.42 cor    5.32
  f    0.3474   0.0633    0.0109   0.0006  -0.00009  0.00002   -0.01
 sum  18.6037   4.9860   -0.2894  -0.0587   0.01485  0.00078    -5.50 v+c   -0.19
 E_band         2.88156393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0025  -0.0014  -0.00000  0.00000    -7.77 s      8.68
  p    2.0720   0.7643    0.0111  -0.0023   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6244   4.5968    0.2910  -0.0888  -0.01063  0.00076     0.66 cor    8.64
  f    0.3357   0.0605    0.0106   0.0006  -0.00008  0.00002   -0.01
 sum  16.1561   6.0630    0.3152  -0.0918  -0.01062  0.00074    -7.14 v+c    1.50
 E_band         3.50839777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0118   0.0004  -0.00000 -0.00000     1.30 s      0.05
  p    1.3070   1.5378    0.0328  -0.0004  -0.00049  0.00001     0.01 ns     0.00
  d    1.7657   0.3787   -0.0113  -0.0020   0.00119 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6124   3.0176    0.0336  -0.0025   0.00076 -0.00000     1.33 v+c    1.38
 E_band         1.25939019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0002  -0.00000  0.00000    -0.79 s      0.30
  p    1.6876   0.7342    0.0201  -0.0016  -0.00068  0.00001     0.02 ns    -0.00
  d   10.6886   2.5892    0.3351  -0.0028  -0.01628  0.00003     0.02 cor    0.30
  f    0.3240   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8965   3.9425    0.3653  -0.0051  -0.01690  0.00003    -0.74 v+c   -0.44
 E_band         2.15485932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093   0.0001  -0.00000 -0.00000     0.68 s     -1.59
  p    1.6156   0.7912    0.0226  -0.0011  -0.00068  0.00001     0.01 ns     0.01
  d   15.9041   3.5850    0.6370   0.0174  -0.02341 -0.00064    -0.24 cor   -1.58
  f    0.3110   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0312   5.0325    0.6697   0.0158  -0.02403 -0.00064     0.46 v+c   -1.13
 E_band         2.79602958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0024  -0.00000 -0.00000    14.02 s    -24.93
  p    1.6081   0.8218    0.0207   0.0023  -0.00063 -0.00002    -0.05 ns     0.11
  d   21.5684   4.6089    1.2438   0.2531   0.07106 -0.00404    -2.63 cor  -24.83
  f    0.2986   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6822   6.1123    1.2750   0.2574   0.07048 -0.00406    11.34 v+c  -13.49
 E_band         3.44805785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3248   9.0000             0.0227           -0.00076
 E_band         4.87958167 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960400666684333     
 <SCF>:   QEL    21.894317413969780     
 <SCF>:   QEL    22.986011619287297     
 <SCF>:   QEL    24.062957823885927     
 <SCF>:   QEL    13.017571159170910     
 <SCF>:   QEL    21.942475517533758     
 <SCF>:   QEL    23.032509522937737     
 <SCF>:   QEL    24.112296676749512     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96040  -0.03960  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89432  -0.10568   0.00000    1  -0.00958   0.00671
       3   721  23  22.98601  -0.01399   0.00000    1  -0.00958   0.00671
       4   721  24  24.06296   0.06296   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00958  -0.00671
       6   721  22  21.94248  -0.05752  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251   0.00000    2   0.00958  -0.00671
       8   721  24  24.11230   0.11230  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456163

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  8.7456D-05     B =  4.3705D-05
     rms-error for type  2:  V =  2.1095D-04     B =  1.0605D-04
     rms-error for type  3:  V =  1.4473D-04     B =  2.7882D-04
     rms-error for type  4:  V =  1.2651D-04     B =  2.9671D-04
     rms-error for type  5:  V =  1.5060D-04     B =  4.0347D-05
     rms-error for type  6:  V =  2.9785D-04     B =  3.1715D-05
     rms-error for type  7:  V =  2.5869D-04     B =  1.3231D-04
     rms-error for type  8:  V =  1.0097D-03     B =  5.1728D-04
     iter.  78     average:  V =  1.0097D-03     B =  5.1728D-04

     execution time for last iteration        14.185 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  78 ERR 0.101E-02 0.517E-03 EF  0.70087  0.00000 D  27.325 M   0.0227  -0.0008
     ETOT      -3090.30456163    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386290     2     2    core     -
          Al     1  13   2  s  1/2      -6.750443     2     4    core     -
          Al     1  13   2  p  1/2      -3.993503
          Al     1  13   2  p  3/2      -3.961183     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616326     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126725     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682599
          Ti     2  22   2  p  3/2     -31.259597     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681036
          Ti     2  22   3  p  3/2      -1.632957     6    18    core     -

          V      3  23   1  s  1/2    -392.026899     2     2    core     -
          V      3  23   2  s  1/2     -42.982240     2     4    core     -
          V      3  23   2  p  1/2     -36.106601
          V      3  23   2  p  3/2     -35.586308     6    10    core     -
          V      3  23   3  s  1/2      -3.929460     2    12    core     -
          V      3  23   3  p  1/2      -2.073424
          V      3  23   3  p  3/2      -2.012009     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202354     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047987     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736178
          Cr     4  24   2  p  3/2     -40.102588     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487740     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Al     5  13   1  s  1/2    -109.415211     2     2    core     -
          Al     5  13   2  s  1/2      -6.771704     2     4    core     -
          Al     5  13   2  p  1/2      -4.015023
          Al     5  13   2  p  3/2      -3.982665     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649927     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162914     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718502
          Ti     6  22   2  p  3/2     -31.295514     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393323     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707597
          Ti     6  22   3  p  3/2      -1.659314     6    18    core     -

          V      7  23   1  s  1/2    -392.057469     2     2    core     -
          V      7  23   2  s  1/2     -43.013510     2     4    core     -
          V      7  23   2  p  1/2     -36.137776
          V      7  23   2  p  3/2     -35.617487     6    10    core     -
          V      7  23   3  s  1/2      -3.955796     2    12    core     -
          V      7  23   3  p  1/2      -2.098382
          V      7  23   3  p  3/2      -2.036806     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221002     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065347     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753642
          Cr     8  24   2  p  3/2     -40.120042     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503386     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472430
          Cr     8  24   3  p  3/2      -2.395638     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630067      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38627893       345271.205     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045468       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75043101        23336.109     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119686        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118753        -1182.071    -0.332
   1   2p1/2 -1/2   1   5      -3.99349820        -6003.940     0.332
   1   2p3/2  1/2  -2   3      -3.96117820         1180.360     0.334
   1   2p1/2  1/2   1   3      -3.99350753         6005.649    -0.334
   1   2p3/2  3/2  -2   3      -3.96116889         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61633149     -1761355.619    -0.992
   2   1s1/2  1/2  -1   2    -355.61632099      1761355.674     0.992
                                                      0.055    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689535      -154129.099    -0.999
   2   2s1/2  1/2  -1   3     -38.12655555       154130.906     0.999
                                                      1.807    -0.000

   2   2p3/2 -3/2  -2  10     -31.25973336       -25846.355    -0.998
   2   2p3/2 -1/2  -2   3     -31.25964252        -8620.155    -0.332
   2   2p1/2 -1/2   1   5     -31.68255425       -45063.678     0.331
   2   2p3/2  1/2  -2   3     -31.25955172         8610.859     0.333
   2   2p1/2  1/2   1   3     -31.68264335        45072.664    -0.332
   2   2p3/2  3/2  -2   3     -31.25946096        25846.662     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36521987       -21218.362    -1.000
   2   3s1/2  1/2  -1   3      -3.36422522        21218.097     1.000
                                                     -0.265     0.000

   2   3p3/2 -3/2  -2  14      -1.63344827        -2965.657    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311595        -1006.080    -0.315
   2   3p1/2 -1/2   1   5      -1.68087684        -5168.288     0.315
   2   3p3/2  1/2  -2   3      -1.63278820          972.014     0.351
   2   3p1/2  1/2   1   3      -1.68120508         5202.416    -0.351
   2   3p3/2  3/2  -2   3      -1.63246482         2965.587     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.585
                                      (S)             1.597
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000790

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690630     -2023733.106    -0.991
   3   1s1/2  1/2  -1   2    -392.02689217      2023733.308     0.991
                                                      0.202    -0.000

   3   2s1/2 -1/2  -1   7     -42.98291078      -180154.257    -0.998
   3   2s1/2  1/2  -1   3     -42.98156942       180161.600     0.998
                                                      7.343    -0.000

   3   2p3/2 -3/2  -2   9     -35.58683771       -30275.484    -0.998
   3   2p3/2 -1/2  -2   3     -35.58648432       -10109.296    -0.331
   3   2p1/2 -1/2   1   5     -36.10642835       -52996.859     0.330
   3   2p3/2  1/2  -2   3     -35.58613139        10074.876     0.334
   3   2p1/2  1/2   1   3     -36.10677400        53030.021    -0.334
   3   2p3/2  3/2  -2   3     -35.58577894        30276.726     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93120512       -25386.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92771395        25384.398     1.000
                                                     -2.252     0.000

   3   3p3/2 -3/2  -2  14      -2.01371791        -3598.859    -1.000
   3   3p3/2 -1/2  -2   4      -2.01253524        -1260.458    -0.282
   3   3p1/2 -1/2   1   5      -2.07289592        -6259.864     0.282
   3   3p3/2  1/2  -2   4      -2.01139730         1147.729     0.381
   3   3p1/2  1/2   1   4      -2.07403719         6373.108    -0.381
   3   3p3/2  3/2  -2   3      -2.01029938         3598.332     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.264
                                      (S)             5.293
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236650     -2312158.715    -0.990
   4   1s1/2  1/2  -1   2    -430.20234099      2312159.159     0.990
                                                      0.444    -0.000

   4   2s1/2 -1/2  -1   7     -48.04926869      -209101.539    -0.998
   4   2s1/2  1/2  -1   3     -48.04670481       209115.748     0.998
                                                     14.209    -0.000

   4   2p3/2 -3/2  -2   9     -40.10359434       -35185.208    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292195       -11760.191    -0.330
   4   2p1/2 -1/2   1   5     -40.73585123       -61852.706     0.329
   4   2p3/2  1/2  -2   3     -40.10225096        11697.706     0.335
   4   2p1/2  1/2   1   3     -40.73650750        61912.756    -0.334
   4   2p3/2  3/2  -2   3     -40.10158134        35187.607     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49075643       -29941.651    -1.000
   4   3s1/2  1/2  -1   3      -4.48472286        29935.585     1.000
                                                     -6.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38374483        -4284.755    -1.000
   4   3p3/2 -1/2  -2   4      -2.38168571        -1530.785    -0.263
   4   3p1/2 -1/2   1   5      -2.45663005        -7458.313     0.262
   4   3p3/2  1/2  -2   4      -2.37973439         1345.857     0.399
   4   3p1/2  1/2   1   4      -2.45859010         7644.603    -0.398
   4   3p3/2  3/2  -2   3      -2.37787554         4283.390     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.548
                                      (S)             8.587
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000727

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520836      -345275.696    -0.997
   5   1s1/2  1/2  -1   2    -109.41521405       345275.717     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170296       -23352.214    -1.000
   5   2s1/2  1/2  -1   2      -6.77170437        23352.241     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266441        -3547.495    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266464        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01502268        -6011.285     0.333
   5   2p3/2  1/2  -2   3      -3.98266487         1182.521     0.333
   5   2p1/2  1/2   1   3      -4.01502244         6011.236    -0.333
   5   2p3/2  3/2  -2   2      -3.98266510         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993290     -1761353.479    -0.992
   6   1s1/2  1/2  -1   2    -355.64992013      1761353.536     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293587      -154128.455    -0.999
   6   2s1/2  1/2  -1   2     -38.16289249       154128.631     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553378       -25845.796    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552057        -8615.947    -0.333
   6   2p1/2 -1/2   1   5     -31.71849513       -45066.265     0.332
   6   2p3/2  1/2  -2   3     -31.29550737         8614.593     0.333
   6   2p1/2  1/2   1   3     -31.71850820        45067.591    -0.332
   6   2p3/2  3/2  -2   2     -31.29549416        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339238       -21260.921    -1.000
   6   3s1/2  1/2  -1   3      -3.39325352        21260.990     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938712        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933827         -994.385    -0.331
   6   3p1/2 -1/2   1   5      -1.70757238        -5200.227     0.330
   6   3p3/2  1/2  -2   3      -1.65928951          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70762097         5205.249    -0.336
   6   3p3/2  3/2  -2   3      -1.65924085         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.300
                                      (S)             0.302
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000247

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747325     -2023733.620    -0.991
   7   1s1/2  1/2  -1   2    -392.05746520      2023733.601     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01329671      -180159.231    -0.998
   7   2s1/2  1/2  -1   3     -43.01372254       180156.840     0.998
                                                     -2.390     0.000

   7   2p3/2 -3/2  -2   9     -35.61732140       -30276.151    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743172       -10086.606    -0.333
   7   2p1/2 -1/2   1   5     -36.13782986       -53018.370     0.332
   7   2p3/2  1/2  -2   3     -35.61754209        10097.369     0.332
   7   2p1/2  1/2   1   3     -36.13772188        53008.020    -0.331
   7   2p3/2  3/2  -2   3     -35.61765251        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95525000       -25416.963    -1.000
   7   3s1/2  1/2  -1   3      -3.95634110        25417.801     1.000
                                                      0.838    -0.000

   7   3p3/2 -3/2  -2  14      -2.03627622        -3606.280    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662558        -1185.112    -0.348
   7   3p1/2 -1/2   1   5      -2.09856374        -6351.410     0.348
   7   3p3/2  1/2  -2   3      -2.03697894         1220.021     0.318
   7   3p1/2  1/2   1   3      -2.09820908         6316.293    -0.318
   7   3p3/2  3/2  -2   3      -2.03733645         3606.491     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.563
                                      (S)            -1.571
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000195

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22098310     -2312163.187    -0.990
   8   1s1/2  1/2  -1   2    -430.22102004      2312161.966     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06161208      -209131.109    -0.998
   8   2s1/2  1/2  -1   3     -48.06908328       209089.525     0.998
                                                    -41.585     0.000

   8   2p3/2 -3/2  -2   9     -40.11711615       -35190.357    -0.998
   8   2p3/2 -1/2  -2   4     -40.11905536       -11639.346    -0.341
   8   2p1/2 -1/2   1   5     -40.75460742       -61969.687     0.340
   8   2p3/2  1/2  -2   3     -40.12100620        11821.018     0.325
   8   2p1/2  1/2   1   3     -40.75269975        61795.145    -0.323
   8   2p3/2  3/2  -2   3     -40.12296887        35183.333     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49463048       -29944.909    -1.000
   8   3s1/2  1/2  -1   3      -4.51214273        29963.017     1.000
                                                     18.108    -0.000

   8   3p3/2 -3/2  -2  14      -2.38712938        -4286.187    -1.000
   8   3p3/2 -1/2  -2   4      -2.39202580        -1241.452    -0.507
   8   3p1/2 -1/2   1   5      -2.47605595        -7758.789     0.507
   8   3p3/2  1/2  -2   4      -2.39757712         1786.227     0.117
   8   3p1/2  1/2   1   4      -2.47047855         7209.919    -0.117
   8   3p3/2  3/2  -2   3      -2.40414716         4290.283     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.591
                                      (S)           -24.698
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001575


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340694924
                  INT       -0.0340694924     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002211326
                  INT       -0.0002211326     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078490
                  INT        0.0000078490     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122161914
                  INT       -0.0122161914     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020685857
                  INT       -0.0020685857     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000993032
                  INT       -0.0000993032     RAT   1.0000000000
 IT   3  charge   DNS        0.0100585415
                  INT        0.0100585415     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048581080
                  INT       -0.0048581080     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000806341
                  INT        0.0000806341     RAT   1.0000000000
 IT   4  charge   DNS        0.0164339339
                  INT        0.0164339339     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041948708
                  INT       -0.0041948708     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000153054
                  INT       -0.0000153054     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338691091
                  INT       -0.0338691091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003716394
                  INT       -0.0003716394     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017277
                  INT        0.0000017277     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560940442
                  INT       -0.0560940442     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012320726
                  INT       -0.0012320726     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058929
                  INT        0.0000058929     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557234460
                  INT       -0.0557234460     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003674429
                  INT       -0.0003674429     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001191077
                  INT       -0.0001191077     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442937445
                  INT       -0.0442937445     RAT   1.0000000000
 IT   8  spin     DNS        0.0063471011
                  INT        0.0063471011     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006570356
                  INT       -0.0006570356     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999970714
 <SCF>:     TOTDOSEF    27.3238019961  TOTDOSEFX   27.3238019961

 <CHRDNS>:  TOTNOS       8.9999970714  DQ          -0.0000029286
 <CHRDNS>:  TOTDOS      27.3238019961  TOTDOSX     27.3238019961


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000293 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.70086864


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0026  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.3746   1.5323    0.0339  -0.0011   0.00053 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0533   0.0010  -0.00119 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0117   0.0007  -0.00020  0.00001   -0.01
 sum   3.1783   2.9604    0.1015   0.0001  -0.00086 -0.00001    -1.83 v+c   -1.82
 E_band         1.28618480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.28 s      1.60
  p    2.3246   0.6544   -0.0070  -0.0012  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5210   2.6101   -0.9626  -0.0171   0.05232 -0.00033    -0.02 cor    1.58
  f    0.3588   0.0666    0.0110   0.0007  -0.00007  0.00002   -0.01
 sum  20.3336   3.8943   -0.9565  -0.0182   0.05215 -0.00036    -3.36 v+c   -1.77
 E_band         2.23379321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0023  -0.0011  -0.00000  0.00000    -5.83 s      5.29
  p    2.1411   0.7211    0.0057  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9887   3.5947   -0.3055  -0.0558   0.01477  0.00080     0.41 cor    5.26
  f    0.3474   0.0633    0.0108   0.0006  -0.00008  0.00002   -0.01
 sum  18.6019   4.9860   -0.2866  -0.0581   0.01472  0.00078    -5.45 v+c   -0.19
 E_band         2.88156368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0024  -0.0013  -0.00000  0.00000    -7.70 s      8.59
  p    2.0718   0.7643    0.0109  -0.0023   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6233   4.5968    0.2880  -0.0879  -0.01050  0.00075     0.65 cor    8.55
  f    0.3357   0.0605    0.0105   0.0006  -0.00008  0.00002   -0.01
 sum  16.1549   6.0630    0.3119  -0.0909  -0.01049  0.00073    -7.07 v+c    1.48
 E_band         3.50839899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0117   0.0004  -0.00000 -0.00000     1.29 s      0.05
  p    1.3069   1.5378    0.0325  -0.0004  -0.00048  0.00001     0.01 ns     0.00
  d    1.7656   0.3787   -0.0112  -0.0019   0.00118 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6122   3.0176    0.0333  -0.0025   0.00075 -0.00000     1.31 v+c    1.36
 E_band         1.25938939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0002  -0.00000  0.00000    -0.78 s      0.30
  p    1.6874   0.7342    0.0199  -0.0016  -0.00067  0.00001     0.02 ns    -0.00
  d   10.6881   2.5892    0.3319  -0.0028  -0.01613  0.00003     0.02 cor    0.30
  f    0.3240   0.0693    0.0010  -0.0005   0.00005 -0.00001    0.01
 sum  12.8958   3.9425    0.3618  -0.0051  -0.01674  0.00003    -0.73 v+c   -0.43
 E_band         2.15485772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0092   0.0000  -0.00000 -0.00000     0.67 s     -1.57
  p    1.6155   0.7912    0.0224  -0.0011  -0.00067  0.00001     0.01 ns     0.01
  d   15.9037   3.5850    0.6309   0.0172  -0.02319 -0.00063    -0.24 cor   -1.56
  f    0.3110   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0306   5.0325    0.6633   0.0156  -0.02381 -0.00063     0.45 v+c   -1.11
 E_band         2.79602656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0024  -0.00000 -0.00000    13.89 s    -24.70
  p    1.6080   0.8218    0.0205   0.0023  -0.00063 -0.00002    -0.05 ns     0.11
  d   21.5701   4.6089    1.2325   0.2507   0.07037 -0.00400    -2.60 cor  -24.59
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6837   6.1123    1.2634   0.2550   0.06979 -0.00402    11.23 v+c  -13.36
 E_band         3.44806789 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3238   9.0000             0.0225           -0.00075
 E_band         4.87958184 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960399458699003     
 <SCF>:   QEL    21.894320629459781     
 <SCF>:   QEL    22.986012469168774     
 <SCF>:   QEL    24.062958657897269     
 <SCF>:   QEL    13.017571104488775     
 <SCF>:   QEL    21.942475072799642     
 <SCF>:   QEL    23.032508732932119     
 <SCF>:   QEL    24.112298680151529     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96040  -0.03960  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89432  -0.10568  -0.00000    1  -0.00958   0.00671
       3   721  23  22.98601  -0.01399   0.00000    1  -0.00958   0.00671
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94248  -0.05752  -0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11230   0.11230  -0.00000    2   0.00958  -0.00671

     total energy       -3090.30456154

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  9.2305D-05     B =  4.3573D-05
     rms-error for type  2:  V =  2.2813D-04     B =  1.0485D-04
     rms-error for type  3:  V =  1.4877D-04     B =  2.7771D-04
     rms-error for type  4:  V =  1.2806D-04     B =  2.9747D-04
     rms-error for type  5:  V =  1.5674D-04     B =  4.0292D-05
     rms-error for type  6:  V =  3.0117D-04     B =  3.1224D-05
     rms-error for type  7:  V =  2.6085D-04     B =  1.3179D-04
     rms-error for type  8:  V =  1.0236D-03     B =  5.1209D-04
     iter.  79     average:  V =  1.0236D-03     B =  5.1209D-04

     execution time for last iteration        14.170 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  79 ERR 0.102E-02 0.512E-03 EF  0.70087  0.00000 D  27.324 M   0.0225  -0.0008
     ETOT      -3090.30456154    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386273     2     2    core     -
          Al     1  13   2  s  1/2      -6.750431     2     4    core     -
          Al     1  13   2  p  1/2      -3.993491
          Al     1  13   2  p  3/2      -3.961171     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616276     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126717     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364745     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681059
          Ti     2  22   3  p  3/2      -1.632979     6    18    core     -

          V      3  23   1  s  1/2    -392.026823     2     2    core     -
          V      3  23   2  s  1/2     -42.982200     2     4    core     -
          V      3  23   2  p  1/2     -36.106556
          V      3  23   2  p  3/2     -35.586264     6    10    core     -
          V      3  23   3  s  1/2      -3.929450     2    12    core     -
          V      3  23   3  p  1/2      -2.073416
          V      3  23   3  p  3/2      -2.012000     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202242     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047930     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736114
          Cr     4  24   2  p  3/2     -40.102525     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457496
          Cr     4  24   3  p  3/2      -2.380797     6    18    core     -

          Al     5  13   1  s  1/2    -109.415204     2     2    core     -
          Al     5  13   2  s  1/2      -6.771693     2     4    core     -
          Al     5  13   2  p  1/2      -4.015012
          Al     5  13   2  p  3/2      -3.982654     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649891     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162898     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718483
          Ti     6  22   2  p  3/2     -31.295495     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393313     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707586
          Ti     6  22   3  p  3/2      -1.659304     6    18    core     -

          V      7  23   1  s  1/2    -392.057425     2     2    core     -
          V      7  23   2  s  1/2     -43.013487     2     4    core     -
          V      7  23   2  p  1/2     -36.137750
          V      7  23   2  p  3/2     -35.617462     6    10    core     -
          V      7  23   3  s  1/2      -3.955780     2    12    core     -
          V      7  23   3  p  1/2      -2.098367
          V      7  23   3  p  3/2      -2.036791     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220790     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065167     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753457
          Cr     8  24   2  p  3/2     -40.119858     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503282     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472332
          Cr     8  24   3  p  3/2      -2.395541     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38628580      -345271.184    -0.997
   1   1s1/2  1/2  -1   2    -109.38626017       345271.204     0.997
                                                      0.020    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044495       -23336.114    -1.000
   1   2s1/2  1/2  -1   3      -6.75041709        23336.101     1.000
                                                     -0.014     0.000

   1   2p3/2 -3/2  -2  18      -3.96118710        -3543.641    -1.000
   1   2p3/2 -1/2  -2   4      -3.96117612        -1182.222    -0.332
   1   2p1/2 -1/2   1   5      -3.99348514        -6003.786     0.332
   1   2p3/2  1/2  -2   3      -3.96116515         1180.209     0.334
   1   2p1/2  1/2   1   3      -3.99349611         6005.797    -0.334
   1   2p3/2  3/2  -2   3      -3.96115419         3543.642     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61628242     -1761355.560    -0.992
   2   1s1/2  1/2  -1   2    -355.61627012      1761355.625     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691784      -154128.853    -0.999
   2   2s1/2  1/2  -1   3     -38.12651586       154130.991     0.999
                                                      2.138    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974503       -25846.309    -0.998
   2   2p3/2 -1/2  -2   3     -31.25963757        -8621.000    -0.332
   2   2p1/2 -1/2   1   5     -31.68253255       -45062.823     0.331
   2   2p3/2  1/2  -2   3     -31.25953017         8610.005     0.333
   2   2p1/2  1/2   1   3     -31.68263794        45073.452    -0.333
   2   2p3/2  3/2  -2   3     -31.25942282        25846.671     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36533290       -21218.349    -1.000
   2   3s1/2  1/2  -1   3      -3.36415649        21218.033     1.000
                                                     -0.316     0.000

   2   3p3/2 -3/2  -2  14      -1.63356082        -2965.657    -1.000
   2   3p3/2 -1/2  -2   4      -1.63316684        -1009.391    -0.311
   2   3p1/2 -1/2   1   5      -1.68087132        -5164.956     0.311
   2   3p3/2  1/2  -2   3      -1.63277928          969.102     0.354
   2   3p1/2  1/2   1   3      -1.68125946         5205.319    -0.354
   2   3p3/2  3/2  -2   3      -1.63239782         2965.573     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.873
                                      (S)             1.887
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000931

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02683109     -2023733.038    -0.991
   3   1s1/2  1/2  -1   2    -392.02681451      2023733.279     0.991
                                                      0.241    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300133      -180153.465    -0.998
   3   2s1/2  1/2  -1   3     -42.98139833       180162.242     0.998
                                                      8.777    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689645       -30275.345    -0.998
   3   2p3/2 -1/2  -2   3     -35.58647406       -10112.667    -0.331
   3   2p1/2 -1/2   1   5     -36.10635007       -52993.575     0.330
   3   2p3/2  1/2  -2   3     -35.58605233        10071.538     0.335
   3   2p1/2  1/2   1   3     -36.10676310        53033.201    -0.334
   3   2p3/2  3/2  -2   3     -35.58563127        30276.830     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93153608       -25386.817    -1.000
   3   3s1/2  1/2  -1   3      -3.92736411        25384.123     1.000
                                                     -2.694     0.000

   3   3p3/2 -3/2  -2  14      -2.01404285        -3598.900    -1.000
   3   3p3/2 -1/2  -2   4      -2.01261935        -1273.427    -0.272
   3   3p1/2 -1/2   1   5      -2.07279472        -6246.821     0.272
   3   3p3/2  1/2  -2   4      -2.01126037         1138.648     0.390
   3   3p1/2  1/2   1   4      -2.07415769         6382.217    -0.390
   3   3p3/2  3/2  -2   3      -2.00995788         3598.268     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.288
                                      (S)             6.323
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001270

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20225763     -2312158.589    -0.990
   4   1s1/2  1/2  -1   2    -430.20222731      2312159.123     0.990
                                                      0.534    -0.000

   4   2s1/2 -1/2  -1   7     -48.04947703      -209099.954    -0.998
   4   2s1/2  1/2  -1   3     -48.04638292       209117.105     0.998
                                                     17.151    -0.000

   4   2p3/2 -3/2  -2   9     -40.10373933       -35184.934    -0.998
   4   2p3/2 -1/2  -2   3     -40.10292760       -11766.707    -0.329
   4   2p1/2 -1/2   1   5     -40.73572044       -61846.387     0.328
   4   2p3/2  1/2  -2   3     -40.10211790        11691.305     0.336
   4   2p1/2  1/2   1   3     -40.73651236        61918.850    -0.335
   4   2p3/2  3/2  -2   3     -40.10131021        35187.829     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49136567       -29942.204    -1.000
   4   3s1/2  1/2  -1   3      -4.48408456        29934.879     1.000
                                                     -7.325     0.000

   4   3p3/2 -3/2  -2  14      -2.38433832        -4284.881    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182717        -1554.692    -0.247
   4   3p1/2 -1/2   1   5      -2.45646097        -7434.232     0.247
   4   3p3/2  1/2  -2   4      -2.37947524         1331.290     0.411
   4   3p1/2  1/2   1   4      -2.45882345         7659.279    -0.411
   4   3p3/2  3/2  -2   3      -2.37725564         4283.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                     10.314
                                      (S)            10.360
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000876

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520061      -345275.698    -0.997
   5   1s1/2  1/2  -1   2    -109.41520772       345275.723     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169222       -23352.210    -1.000
   5   2s1/2  1/2  -1   2      -6.77169430        23352.244     1.000
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  18      -3.98265385        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98265428        -1182.459    -0.333
   5   2p1/2 -1/2   1   5      -4.01501253        -6011.304     0.333
   5   2p3/2  1/2  -2   3      -3.98265471         1182.539     0.333
   5   2p1/2  1/2   1   3      -4.01501207         6011.217    -0.333
   5   2p3/2  3/2  -2   2      -3.98265514         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64989850     -1761353.447    -0.992
   6   1s1/2  1/2  -1   2    -355.64988329      1761353.515     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292083      -154128.422    -0.999
   6   2s1/2  1/2  -1   2     -38.16287421       154128.603     0.999
                                                      0.181    -0.000

   6   2p3/2 -3/2  -2  10     -31.29551693       -25845.788    -0.998
   6   2p3/2 -1/2  -2   4     -31.29550253        -8616.006    -0.333
   6   2p1/2 -1/2   1   5     -31.71847575       -45066.191     0.332
   6   2p3/2  1/2  -2   3     -31.29548813         8614.529     0.333
   6   2p1/2  1/2   1   3     -31.71849001        45067.639    -0.332
   6   2p3/2  3/2  -2   2     -31.29547373        25845.816     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338795       -21260.910    -1.000
   6   3s1/2  1/2  -1   3      -3.39323746        21260.996     1.000
                                                      0.086    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938347        -2975.516    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933019         -994.614    -0.330
   6   3p1/2 -1/2   1   5      -1.70755995        -5199.999     0.330
   6   3p3/2  1/2  -2   3      -1.65927704          989.102     0.336
   6   3p1/2  1/2   1   3      -1.70761290         5205.470    -0.336
   6   3p3/2  3/2  -2   3      -1.65922400         2975.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.333
                                      (S)             0.335
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000284

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05742957     -2023733.591    -0.991
   7   1s1/2  1/2  -1   2    -392.05742009      2023733.568     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01322619      -180159.460    -0.998
   7   2s1/2  1/2  -1   3     -43.01374681       180156.539     0.998
                                                     -2.921     0.000

   7   2p3/2 -3/2  -2   9     -35.61725905       -30276.187    -0.998
   7   2p3/2 -1/2  -2   3     -35.61739397       -10085.406    -0.333
   7   2p1/2 -1/2   1   5     -36.13781633       -53019.507     0.332
   7   2p3/2  1/2  -2   3     -35.61752896        10098.569     0.332
   7   2p1/2  1/2   1   3     -36.13768427        53006.847    -0.331
   7   2p3/2  3/2  -2   3     -35.61766402        30275.691     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  10      -3.95511306       -25416.868    -1.000
   7   3s1/2  1/2  -1   3      -3.95644736        25417.889     1.000
                                                      1.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.03614259        -3606.257    -1.000
   7   3p3/2 -1/2  -2   4      -2.03656881        -1181.434    -0.352
   7   3p1/2 -1/2   1   5      -2.09858993        -6355.109     0.352
   7   3p3/2  1/2  -2   3      -2.03700098         1224.133     0.314
   7   3p1/2  1/2   1   3      -2.09815618         6312.156    -0.314
   7   3p3/2  3/2  -2   3      -2.03743936         3606.513     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.913
                                      (S)            -1.923
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000241

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22076769     -2312163.256    -0.990
   8   1s1/2  1/2  -1   2    -430.22081156      2312161.808     0.990
                                                     -1.448     0.000

   8   2s1/2 -1/2  -1   7     -48.06073764      -209134.888    -0.998
   8   2s1/2  1/2  -1   3     -48.06959691       209085.578     0.998
                                                    -49.311     0.000

   8   2p3/2 -3/2  -2   9     -40.11638809       -35190.992    -0.998
   8   2p3/2 -1/2  -2   4     -40.11868502       -11622.963    -0.342
   8   2p1/2 -1/2   1   5     -40.75460465       -61985.371     0.341
   8   2p3/2  1/2  -2   3     -40.12099826        11838.391     0.323
   8   2p1/2  1/2   1   3     -40.75234259        61778.398    -0.322
   8   2p3/2  3/2  -2   3     -40.12332818        35182.663     0.998
                                                      0.126     0.000

   8   3s1/2 -1/2  -1  11      -4.49289948       -29942.933    -1.000
   8   3s1/2  1/2  -1   3      -4.51366572        29964.405     1.000
                                                     21.472    -0.000

   8   3p3/2 -3/2  -2  14      -2.38545183        -4285.742    -1.000
   8   3p3/2 -1/2  -2   4      -2.39110449        -1221.743    -0.535
   8   3p1/2 -1/2   1   5      -2.47678551        -7778.749     0.534
   8   3p3/2  1/2  -2   4      -2.39763109         1871.917     0.074
   8   3p1/2  1/2   1   4      -2.47022799         7123.719    -0.074
   8   3p3/2  3/2  -2   3      -2.40563171         4290.599     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.159
                                      (S)           -29.287
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001844


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340460931
                  INT       -0.0340460931     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002596272
                  INT       -0.0002596272     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091705
                  INT        0.0000091705     RAT   1.0000000000
 IT   2  charge   DNS       -0.0123352353
                  INT       -0.0123352353     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024416915
                  INT       -0.0024416915     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001163773
                  INT       -0.0001163773     RAT   1.0000000000
 IT   3  charge   DNS        0.0100496970
                  INT        0.0100496970     RAT   1.0000000000
 IT   3  spin     DNS       -0.0057672718
                  INT       -0.0057672718     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000970389
                  INT        0.0000970389     RAT   1.0000000000
 IT   4  charge   DNS        0.0164255157
                  INT        0.0164255157     RAT   1.0000000000
 IT   4  spin     DNS       -0.0049713696
                  INT       -0.0049713696     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000183408
                  INT       -0.0000183408     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338618044
                  INT       -0.0338618044     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004386154
                  INT       -0.0004386154     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000020662
                  INT        0.0000020662     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560554650
                  INT       -0.0560554650     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014495743
                  INT       -0.0014495743     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000073964
                  INT        0.0000073964     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556299439
                  INT       -0.0556299439     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004070219
                  INT       -0.0004070219     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001410791
                  INT       -0.0001410791     RAT   1.0000000000
 IT   8  charge   DNS       -0.0439137046
                  INT       -0.0439137046     RAT   1.0000000000
 IT   8  spin     DNS        0.0075571221
                  INT        0.0075571221     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007703388
                  INT       -0.0007703388     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000502998
 <SCF>:     TOTDOSEF    27.3370973257  TOTDOSEFX   27.3370973257

 <CHRDNS>:  TOTNOS       9.0000502998  DQ           0.0000502998
 <CHRDNS>:  TOTDOS      27.3370973257  TOTDOSX     27.3370973257


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005030 els.
 E_F CORRECTION     -0.00000184
 NEW FERMI ENERGY    0.70086680


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   1.0526    0.0030  -0.0007  -0.00000  0.00000    -2.14 s      0.01
  p    1.3759   1.5323    0.0403  -0.0013   0.00063 -0.00003    -0.00 ns     0.00
  d    1.3448   0.3159    0.0631   0.0012  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3600   0.0596    0.0138   0.0009  -0.00024  0.00002   -0.01
 sum   3.1800   2.9604    0.1203   0.0001  -0.00103 -0.00002    -2.17 v+c   -2.16
 E_band         1.28622369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1294   0.5633    0.0026  -0.0007  -0.00000  0.00000    -3.86 s      1.89
  p    2.3278   0.6544   -0.0079  -0.0014  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5469   2.6100   -1.1423  -0.0202   0.06191 -0.00039    -0.02 cor    1.87
  f    0.3588   0.0666    0.0130   0.0008  -0.00009  0.00002   -0.01
 sum  20.3629   3.8943   -1.1346  -0.0215   0.06171 -0.00042    -3.96 v+c   -2.08
 E_band         2.23372551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1250   0.6070    0.0028  -0.0013  -0.00000  0.00000    -6.92 s      6.32
  p    2.1439   0.7210    0.0072  -0.0022   0.00005 -0.00005    -0.03 ns    -0.03
  d   16.0092   3.5947   -0.3613  -0.0665   0.01717  0.00095     0.49 cor    6.29
  f    0.3473   0.0633    0.0128   0.0008  -0.00011  0.00002   -0.01
 sum  18.6255   4.9860   -0.3386  -0.0692   0.01711  0.00093    -6.48 v+c   -0.19
 E_band         2.88156368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6414    0.0029  -0.0016  -0.00000  0.00000    -9.22 s     10.36
  p    2.0745   0.7643    0.0134  -0.0027   0.00010 -0.00004    -0.01 ns    -0.05
  d   13.6369   4.5968    0.3480  -0.1055  -0.01307  0.00090     0.78 cor   10.31
  f    0.3356   0.0605    0.0125   0.0007  -0.00010  0.00002   -0.01
 sum  16.1714   6.0629    0.3767  -0.1091  -0.01307  0.00088    -8.46 v+c    1.85
 E_band         3.50835369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0139   0.0004  -0.00000 -0.00000     1.55 s      0.06
  p    1.3081   1.5378    0.0386  -0.0005  -0.00057  0.00001     0.01 ns     0.00
  d    1.7674   0.3787   -0.0130  -0.0023   0.00143 -0.00001     0.02 cor    0.06
  f    0.2965   0.0634    0.0003  -0.0006   0.00007 -0.00001    0.01
 sum   3.6154   3.0176    0.0398  -0.0030   0.00094 -0.00000     1.58 v+c    1.64
 E_band         1.25940490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1965   0.5497    0.0106  -0.0002  -0.00000  0.00000    -0.89 s      0.34
  p    1.6895   0.7342    0.0240  -0.0019  -0.00079  0.00001     0.03 ns    -0.00
  d   10.6963   2.5892    0.3957  -0.0031  -0.01906  0.00004     0.02 cor    0.33
  f    0.3242   0.0693    0.0012  -0.0006   0.00007 -0.00001    0.01
 sum  12.9065   3.9425    0.4316  -0.0059  -0.01979  0.00004    -0.84 v+c   -0.51
 E_band         2.15488302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0109   0.0001  -0.00000 -0.00000     0.84 s     -1.92
  p    1.6174   0.7912    0.0269  -0.0013  -0.00079  0.00001     0.02 ns     0.01
  d   15.9132   3.5850    0.7507   0.0209  -0.02731 -0.00076    -0.29 cor   -1.91
  f    0.3112   0.0662    0.0010  -0.0006   0.00007 -0.00001    0.01
 sum  18.0424   5.0325    0.7895   0.0191  -0.02803 -0.00076     0.58 v+c   -1.33
 E_band         2.79608354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.6183    0.0112   0.0028  -0.00000 -0.00000    16.49 s    -29.29
  p    1.6099   0.8218    0.0246   0.0027  -0.00074 -0.00002    -0.06 ns     0.13
  d   21.5382   4.6089    1.4515   0.2972   0.08409 -0.00472    -3.08 cor  -29.16
  f    0.2988   0.0633    0.0012  -0.0005   0.00007 -0.00000   -0.00
 sum  23.6541   6.1123    1.4885   0.3023   0.08342 -0.00475    13.35 v+c  -15.81
 E_band         3.44790609 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3371   9.0000             0.0265           -0.00088
 E_band         4.87957675 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960421276772276     
 <SCF>:   QEL    21.894264300982851     
 <SCF>:   QEL    22.985986427484839     
 <SCF>:   QEL    24.062910641147933     
 <SCF>:   QEL    13.017569226078859     
 <SCF>:   QEL    21.942470847662879     
 <SCF>:   QEL    23.032515289433299     
 <SCF>:   QEL    24.112346452822354     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96042  -0.03958   0.00000    1  -0.00959   0.00672
       2   721  22  21.89426  -0.10574  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06291   0.06291   0.00000    1  -0.00959   0.00672
       5   721  13  13.01757   0.01757   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03252   0.03252  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751032
 *******************************************************************************

     rms-error for type  1:  V =  7.6571D-05     B =  4.5996D-05
     rms-error for type  2:  V =  9.9859D-05     B =  1.2679D-04
     rms-error for type  3:  V =  7.9758D-05     B =  2.9844D-04
     rms-error for type  4:  V =  1.7757D-04     B =  2.8038D-04
     rms-error for type  5:  V =  1.4932D-04     B =  4.1118D-05
     rms-error for type  6:  V =  5.4321D-05     B =  4.5291D-05
     rms-error for type  7:  V =  2.9353D-05     B =  1.4667D-04
     rms-error for type  8:  V =  3.0735D-04     B =  6.0588D-04
     iter.  80     average:  V =  3.0735D-04     B =  6.0588D-04

     execution time for last iteration        14.167 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  80 ERR 0.307E-03 0.606E-03 EF  0.70087 -0.00000 D  27.337 M   0.0265  -0.0009
     ETOT      -3090.30456410    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386285     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616334     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126734     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682607
          Ti     2  22   2  p  3/2     -31.259605     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364732     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681046
          Ti     2  22   3  p  3/2      -1.632966     6    18    core     -

          V      3  23   1  s  1/2    -392.026893     2     2    core     -
          V      3  23   2  s  1/2     -42.982233     2     4    core     -
          V      3  23   2  p  1/2     -36.106594
          V      3  23   2  p  3/2     -35.586302     6    10    core     -
          V      3  23   3  s  1/2      -3.929456     2    12    core     -
          V      3  23   3  p  1/2      -2.073421
          V      3  23   3  p  3/2      -2.012005     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202343     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047976     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736167
          Cr     4  24   2  p  3/2     -40.102577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487734     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380805     6    18    core     -

          Al     5  13   1  s  1/2    -109.415208     2     2    core     -
          Al     5  13   2  s  1/2      -6.771700     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649921     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718496
          Ti     6  22   2  p  3/2     -31.295509     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393318     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707592
          Ti     6  22   3  p  3/2      -1.659309     6    18    core     -

          V      7  23   1  s  1/2    -392.057461     2     2    core     -
          V      7  23   2  s  1/2     -43.013502     2     4    core     -
          V      7  23   2  p  1/2     -36.137768
          V      7  23   2  p  3/2     -35.617479     6    10    core     -
          V      7  23   3  s  1/2      -3.955789     2    12    core     -
          V      7  23   3  p  1/2      -2.098376
          V      7  23   3  p  3/2      -2.036800     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220943     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065284     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753579
          Cr     8  24   2  p  3/2     -40.119979     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472391
          Cr     8  24   3  p  3/2      -2.395599     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629620      -345271.188    -0.997
   1   1s1/2  1/2  -1   2    -109.38627304       345271.206     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045014       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75042495        23336.108     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119243        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118250        -1182.126    -0.332
   1   2p1/2 -1/2   1   5      -3.99349257        -6003.885     0.332
   1   2p3/2  1/2  -2   3      -3.96117257         1180.305     0.334
   1   2p1/2  1/2   1   3      -3.99350250         6005.704    -0.334
   1   2p3/2  3/2  -2   3      -3.96116266         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61633970     -1761355.617    -0.992
   2   1s1/2  1/2  -1   2    -355.61632855      1761355.675     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691521      -154129.036    -0.999
   2   2s1/2  1/2  -1   3     -38.12655235       154130.966     0.999
                                                      1.930    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975087       -25846.345    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965387        -8620.471    -0.332
   2   2p1/2 -1/2   1   5     -31.68255950       -45063.372     0.331
   2   2p3/2  1/2  -2   3     -31.25955691         8610.545     0.333
   2   2p1/2  1/2   1   3     -31.68265464        45072.967    -0.333
   2   2p3/2  3/2  -2   3     -31.25945999        25846.672     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526305       -21218.369    -1.000
   2   3s1/2  1/2  -1   3      -3.36420096        21218.085     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63349107        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313591        -1007.305    -0.314
   2   3p1/2 -1/2   1   5      -1.68087584        -5167.060     0.313
   2   3p3/2  1/2  -2   3      -1.63278596          970.930     0.352
   2   3p1/2  1/2   1   3      -1.68122630         5203.501    -0.352
   2   3p3/2  3/2  -2   3      -1.63244100         2965.584     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.692
                                      (S)             1.705
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000842

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690007     -2023733.100    -0.991
   3   1s1/2  1/2  -1   2    -392.02688504      2023733.316     0.991
                                                      0.216    -0.000

   3   2s1/2 -1/2  -1   7     -42.98295250      -180153.990    -0.998
   3   2s1/2  1/2  -1   3     -42.98151416       180161.864     0.998
                                                      7.874    -0.000

   3   2p3/2 -3/2  -2   9     -35.58686917       -30275.439    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649021       -10110.547    -0.331
   3   2p1/2 -1/2   1   5     -36.10640914       -52995.653     0.330
   3   2p3/2  1/2  -2   3     -35.58611178        10073.640     0.335
   3   2p1/2  1/2   1   3     -36.10677976        53031.211    -0.334
   3   2p3/2  3/2  -2   3     -35.58573389        30276.771     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93132755       -25386.719    -1.000
   3   3s1/2  1/2  -1   3      -3.92758401        25384.303     1.000
                                                     -2.416     0.000

   3   3p3/2 -3/2  -2  14      -2.01383807        -3598.876    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256653        -1265.224    -0.279
   3   3p1/2 -1/2   1   5      -2.07285775        -6255.074     0.278
   3   3p3/2  1/2  -2   4      -2.01134661         1144.326     0.385
   3   3p1/2  1/2   1   4      -2.07408125         6376.525    -0.385
   3   3p3/2  3/2  -2   3      -2.01017251         3598.310     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.643
                                      (S)             5.675
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001141

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20235643     -2312158.699    -0.990
   4   1s1/2  1/2  -1   2    -430.20232914      2312159.176     0.990
                                                      0.477    -0.000

   4   2s1/2 -1/2  -1   7     -48.04935520      -209100.997    -0.998
   4   2s1/2  1/2  -1   3     -48.04659663       209116.286     0.998
                                                     15.289    -0.000

   4   2p3/2 -3/2  -2   9     -40.10365985       -35185.116    -0.998
   4   2p3/2 -1/2  -2   3     -40.10293631       -11762.585    -0.330
   4   2p1/2 -1/2   1   5     -40.73581565       -61850.403     0.329
   4   2p3/2  1/2  -2   3     -40.10221439        11695.357     0.336
   4   2p1/2  1/2   1   3     -40.73652174        61915.011    -0.335
   4   2p3/2  3/2  -2   3     -40.10149406        35187.697     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097949       -29941.860    -1.000
   4   3s1/2  1/2  -1   3      -4.48448797        29935.331     1.000
                                                     -6.529     0.000

   4   3p3/2 -3/2  -2  14      -2.38396219        -4284.802    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173823        -1539.453    -0.257
   4   3p1/2 -1/2   1   5      -2.45656646        -7449.583     0.257
   4   3p3/2  1/2  -2   4      -2.37963970         1340.417     0.403
   4   3p1/2  1/2   1   4      -2.45867439         7650.085    -0.403
   4   3p3/2  3/2  -2   3      -2.37764753         4283.333     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.195
                                      (S)             9.237
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000782

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520440      -345275.696    -0.997
   5   1s1/2  1/2  -1   2    -109.41521063       345275.718     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169924       -23352.212    -1.000
   5   2s1/2  1/2  -1   2      -6.77170091        23352.241     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266065        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266096        -1182.470    -0.333
   5   2p1/2 -1/2   1   6      -4.01501909        -6011.292     0.333
   5   2p3/2  1/2  -2   3      -3.98266127         1182.528     0.333
   5   2p1/2  1/2   1   3      -4.01501875         6011.228    -0.333
   5   2p3/2  3/2  -2   2      -3.98266158         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64992794     -1761353.476    -0.992
   6   1s1/2  1/2  -1   2    -355.64991428      1761353.538     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293135      -154128.454    -0.999
   6   2s1/2  1/2  -1   2     -38.16288661       154128.632     0.999
                                                      0.178    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552928       -25845.795    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551559        -8615.972    -0.333
   6   2p1/2 -1/2   1   5     -31.71848967       -45066.240     0.332
   6   2p3/2  1/2  -2   3     -31.29550190         8614.568     0.333
   6   2p1/2  1/2   1   3     -31.71850321        45067.615    -0.332
   6   2p3/2  3/2  -2   2     -31.29548822        25845.824     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339010       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324646        21260.991     1.000
                                                      0.076    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938523        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933458         -994.478    -0.330
   6   3p1/2 -1/2   1   5      -1.70756692        -5200.134     0.330
   6   3p3/2  1/2  -2   3      -1.65928404          989.236     0.336
   6   3p1/2  1/2   1   3      -1.70761728         5205.339    -0.336
   6   3p3/2  3/2  -2   3      -1.65923360         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.313
                                      (S)             0.315
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05746540     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05745680      2023733.600     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01327023      -180159.334    -0.998
   7   2s1/2  1/2  -1   3     -43.01373335       180156.735     0.998
                                                     -2.599     0.000

   7   2p3/2 -3/2  -2   9     -35.61729898       -30276.169    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741899       -10086.135    -0.333
   7   2p1/2 -1/2   1   5     -36.13782672       -53018.823     0.332
   7   2p3/2  1/2  -2   3     -35.61753905        10097.842     0.332
   7   2p1/2  1/2   1   3     -36.13770926        53007.564    -0.331
   7   2p3/2  3/2  -2   3     -35.61765916        30275.727     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519524       -25416.923    -1.000
   7   3s1/2  1/2  -1   3      -3.95638210        25417.833     1.000
                                                      0.910    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622291        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660258        -1183.658    -0.350
   7   3p1/2 -1/2   1   5      -2.09857332        -6352.871     0.350
   7   3p3/2  1/2  -2   3      -2.03698699         1221.635     0.316
   7   3p1/2  1/2   1   3      -2.09818750         6314.668    -0.316
   7   3p3/2  3/2  -2   3      -2.03737630         3606.499     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.701
                                      (S)            -1.710
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000214

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22092349     -2312163.238    -0.990
   8   1s1/2  1/2  -1   2    -430.22096296      2312161.934     0.990
                                                     -1.304     0.000

   8   2s1/2 -1/2  -1   7     -48.06129447      -209132.524    -0.998
   8   2s1/2  1/2  -1   3     -48.06927383       209088.111     0.998
                                                    -44.413     0.000

   8   2p3/2 -3/2  -2   9     -40.11685398       -35190.597    -0.998
   8   2p3/2 -1/2  -2   4     -40.11892424       -11633.341    -0.341
   8   2p1/2 -1/2   1   5     -40.75461083       -61975.452     0.340
   8   2p3/2  1/2  -2   3     -40.12100775        11827.370     0.324
   8   2p1/2  1/2   1   3     -40.75257342        61789.037    -0.323
   8   2p3/2  3/2  -2   3     -40.12310477        35183.095     0.998
                                                      0.113     0.000

   8   3s1/2 -1/2  -1  11      -4.49399319       -29944.183    -1.000
   8   3s1/2  1/2  -1   3      -4.51269681        29963.522     1.000
                                                     19.338    -0.000

   8   3p3/2 -3/2  -2  14      -2.38651188        -4286.023    -1.000
   8   3p3/2 -1/2  -2   4      -2.39169020        -1233.762    -0.518
   8   3p1/2 -1/2   1   5      -2.47631476        -7766.569     0.517
   8   3p3/2  1/2  -2   4      -2.39760153         1816.937     0.101
   8   3p1/2  1/2   1   4      -2.47037558         7179.020    -0.101
   8   3p3/2  3/2  -2   3      -2.40468743         4290.398     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.264
                                      (S)           -26.379
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001675


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340602989
                  INT       -0.0340602989     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002355236
                  INT       -0.0002355236     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083407
                  INT        0.0000083407     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122597747
                  INT       -0.0122597747     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022050290
                  INT       -0.0022050290     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057013
                  INT       -0.0001057013     RAT   1.0000000000
 IT   3  charge   DNS        0.0100580623
                  INT        0.0100580623     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051926774
                  INT       -0.0051926774     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000866159
                  INT        0.0000866159     RAT   1.0000000000
 IT   4  charge   DNS        0.0164363949
                  INT        0.0164363949     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044810589
                  INT       -0.0044810589     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000164587
                  INT       -0.0000164587     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338658585
                  INT       -0.0338658585     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003963847
                  INT       -0.0003963847     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018560
                  INT        0.0000018560     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560776469
                  INT       -0.0560776469     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013127797
                  INT       -0.0013127797     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064928
                  INT        0.0000064928     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556868437
                  INT       -0.0556868437     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003823831
                  INT       -0.0003823831     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001272415
                  INT       -0.0001272415     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441597177
                  INT       -0.0441597177     RAT   1.0000000000
 IT   8  spin     DNS        0.0067886108
                  INT        0.0067886108     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006989753
                  INT       -0.0006989753     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999339346
 <SCF>:     TOTDOSEF    27.3290065348  TOTDOSEFX   27.3290065348

 <CHRDNS>:  TOTNOS       8.9999339346  DQ          -0.0000660654
 <CHRDNS>:  TOTDOS      27.3290065348  TOTDOSX     27.3290065348


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006607 els.
 E_F CORRECTION      0.00000242
 NEW FERMI ENERGY    0.70086922


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.01
  p    1.3751   1.5323    0.0363  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3444   0.3159    0.0569   0.0011  -0.00127 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1789   2.9604    0.1084   0.0001  -0.00092 -0.00002    -1.95 v+c   -1.95
 E_band         1.28620207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0023  -0.0006  -0.00000  0.00000    -3.49 s      1.70
  p    2.3259   0.6544   -0.0074  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5313   2.6101   -1.0289  -0.0182   0.05585 -0.00035    -0.02 cor    1.69
  f    0.3588   0.0666    0.0117   0.0007  -0.00008  0.00002   -0.01
 sum  20.3453   3.8943   -1.0223  -0.0194   0.05567 -0.00038    -3.58 v+c   -1.89
 E_band         2.23379710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.23 s      5.67
  p    2.1422   0.7211    0.0062  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9972   3.5947   -0.3262  -0.0598   0.01565  0.00086     0.44 cor    5.64
  f    0.3474   0.0633    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  18.6117   4.9860   -0.3060  -0.0622   0.01560  0.00083    -5.83 v+c   -0.19
 E_band         2.88158360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.26 s      9.24
  p    2.0729   0.7643    0.0118  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6289   4.5968    0.3098  -0.0944  -0.01144  0.00081     0.70 cor    9.20
  f    0.3356   0.0605    0.0112   0.0007  -0.00009  0.00002   -0.01
 sum  16.1616   6.0630    0.3354  -0.0976  -0.01144  0.00079    -7.58 v+c    1.62
 E_band         3.50840412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0125   0.0004  -0.00000 -0.00000     1.38 s      0.05
  p    1.3074   1.5378    0.0347  -0.0004  -0.00051  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00127 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6135   3.0176    0.0356  -0.0027   0.00082 -0.00000     1.41 v+c    1.46
 E_band         1.25939967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.82 s      0.32
  p    1.6883   0.7342    0.0214  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6910   2.5892    0.3553  -0.0029  -0.01721  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8997   3.9425    0.3874  -0.0054  -0.01787  0.00003    -0.77 v+c   -0.46
 E_band         2.15487640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0098   0.0001  -0.00000 -0.00000     0.74 s     -1.71
  p    1.6163   0.7912    0.0240  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9067   3.5850    0.6751   0.0186  -0.02473 -0.00068    -0.26 cor   -1.70
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0346   5.0325    0.7099   0.0169  -0.02538 -0.00068     0.50 v+c   -1.20
 E_band         2.79605412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0101   0.0025  -0.00000 -0.00000    14.84 s    -26.38
  p    1.6087   0.8218    0.0220   0.0024  -0.00067 -0.00002    -0.06 ns     0.11
  d   21.5582   4.6088    1.3135   0.2678   0.07532 -0.00426    -2.78 cor  -26.26
  f    0.2986   0.0633    0.0010  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6727   6.1122    1.3466   0.2723   0.07471 -0.00429    12.01 v+c  -14.26
 E_band         3.44796107 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3290   9.0000             0.0240           -0.00080
 E_band         4.87958839 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960408825273161     
 <SCF>:   QEL    21.894339982359853     
 <SCF>:   QEL    22.986027770672848     
 <SCF>:   QEL    24.062968165764783     
 <SCF>:   QEL    13.017576318265766     
 <SCF>:   QEL    21.942484677104702     
 <SCF>:   QEL    23.032517393142417     
 <SCF>:   QEL    24.112218520352609     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00957   0.00670
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00957   0.00670
       3   721  23  22.98603  -0.01397   0.00000    1  -0.00957   0.00670
       4   721  24  24.06297   0.06297   0.00000    1  -0.00957   0.00670
       5   721  13  13.01758   0.01758   0.00000    2   0.00957  -0.00670
       6   721  22  21.94248  -0.05752   0.00000    2   0.00957  -0.00670
       7   721  23  23.03252   0.03252  -0.00000    2   0.00957  -0.00670
       8   721  24  24.11222   0.11222  -0.00000    2   0.00957  -0.00670

     total energy       -3090.30456234

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.7311D-04     B =  4.3356D-05
     rms-error for type  2:  V =  4.7818D-04     B =  1.1056D-04
     rms-error for type  3:  V =  2.5304D-04     B =  2.8281D-04
     rms-error for type  4:  V =  1.9281D-04     B =  2.9461D-04
     rms-error for type  5:  V =  2.7802D-04     B =  4.1415D-05
     rms-error for type  6:  V =  4.6646D-04     B =  3.4884D-05
     rms-error for type  7:  V =  3.9778D-04     B =  1.3047D-04
     rms-error for type  8:  V =  1.6173D-03     B =  5.4634D-04
     iter.  81     average:  V =  1.6173D-03     B =  5.4634D-04

     execution time for last iteration        14.166 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  81 ERR 0.162E-02 0.546E-03 EF  0.70087  0.00000 D  27.329 M   0.0240  -0.0008
     ETOT      -3090.30456234    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386286     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616334     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126731     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682605
          Ti     2  22   2  p  3/2     -31.259603     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026895     2     2    core     -
          V      3  23   2  s  1/2     -42.982233     2     4    core     -
          V      3  23   2  p  1/2     -36.106594
          V      3  23   2  p  3/2     -35.586301     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202349     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047977     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736169
          Cr     4  24   2  p  3/2     -40.102579     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457503
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415207     2     2    core     -
          Al     5  13   2  s  1/2      -6.771700     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649922     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162908     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718495
          Ti     6  22   2  p  3/2     -31.295508     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057463     2     2    core     -
          V      7  23   2  s  1/2     -43.013502     2     4    core     -
          V      7  23   2  p  1/2     -36.137768
          V      7  23   2  p  3/2     -35.617479     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220963     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065298     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753594
          Cr     8  24   2  p  3/2     -40.119994     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503355     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472401
          Cr     8  24   3  p  3/2      -2.395609     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629771      -345271.189    -0.997
   1   1s1/2  1/2  -1   2    -109.38627455       345271.207     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045101       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75042581        23336.108     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119331        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118338        -1182.126    -0.332
   1   2p1/2 -1/2   1   5      -3.99349345        -6003.885     0.332
   1   2p3/2  1/2  -2   3      -3.96117346         1180.305     0.334
   1   2p1/2  1/2   1   3      -3.99350338         6005.704    -0.334
   1   2p3/2  3/2  -2   3      -3.96116354         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61633992     -1761355.621    -0.992
   2   1s1/2  1/2  -1   2    -355.61632877      1761355.679     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691285      -154129.040    -0.999
   2   2s1/2  1/2  -1   3     -38.12654955       154130.972     0.999
                                                      1.932    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974876       -25846.346    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965165        -8620.477    -0.332
   2   2p1/2 -1/2   1   5     -31.68255719       -45063.369     0.331
   2   2p3/2  1/2  -2   3     -31.25955457         8610.539     0.333
   2   2p1/2  1/2   1   3     -31.68265244        45072.975    -0.333
   2   2p3/2  3/2  -2   3     -31.25945754        25846.673     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526028       -21218.367    -1.000
   2   3s1/2  1/2  -1   3      -3.36419690        21218.083     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63348842        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313282        -1007.329    -0.314
   2   3p1/2 -1/2   1   5      -1.68087234        -5167.035     0.313
   2   3p3/2  1/2  -2   3      -1.63278244          970.909     0.352
   2   3p1/2  1/2   1   3      -1.68122323         5203.521    -0.352
   2   3p3/2  3/2  -2   3      -1.63243707         2965.584     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.694
                                      (S)             1.707
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000843

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690238     -2023733.104    -0.991
   3   1s1/2  1/2  -1   2    -392.02688735      2023733.320     0.991
                                                      0.216    -0.000

   3   2s1/2 -1/2  -1   7     -42.98295275      -180153.991    -0.998
   3   2s1/2  1/2  -1   3     -42.98151260       180161.875     0.998
                                                      7.884    -0.000

   3   2p3/2 -3/2  -2   9     -35.58686956       -30275.439    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649012       -10110.571    -0.331
   3   2p1/2 -1/2   1   5     -36.10640861       -52995.633     0.330
   3   2p3/2  1/2  -2   3     -35.58611122        10073.618     0.335
   3   2p1/2  1/2   1   3     -36.10677970        53031.235    -0.334
   3   2p3/2  3/2  -2   3     -35.58573286        30276.773     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93132776       -25386.720    -1.000
   3   3s1/2  1/2  -1   3      -3.92757953        25384.301     1.000
                                                     -2.419     0.000

   3   3p3/2 -3/2  -2  14      -2.01383830        -3598.876    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256510        -1265.313    -0.279
   3   3p1/2 -1/2   1   5      -2.07285503        -6254.984     0.278
   3   3p3/2  1/2  -2   4      -2.01134366         1144.263     0.385
   3   3p1/2  1/2   1   4      -2.07408006         6376.588    -0.385
   3   3p3/2  3/2  -2   3      -2.01016814         3598.309     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.650
                                      (S)             5.682
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001142

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236260     -2312158.706    -0.990
   4   1s1/2  1/2  -1   2    -430.20233528      2312159.183     0.990
                                                      0.478    -0.000

   4   2s1/2 -1/2  -1   7     -48.04935785      -209100.998    -0.998
   4   2s1/2  1/2  -1   3     -48.04659602       209116.306     0.998
                                                     15.308    -0.000

   4   2p3/2 -3/2  -2   9     -40.10366275       -35185.117    -0.998
   4   2p3/2 -1/2  -2   3     -40.10293836       -11762.626    -0.330
   4   2p1/2 -1/2   1   5     -40.73581691       -61850.369     0.329
   4   2p3/2  1/2  -2   3     -40.10221558        11695.319     0.336
   4   2p1/2  1/2   1   3     -40.73652383        61915.053    -0.335
   4   2p3/2  3/2  -2   3     -40.10149440        35187.701     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098147       -29941.865    -1.000
   4   3s1/2  1/2  -1   3      -4.48448233        29935.328     1.000
                                                     -6.537     0.000

   4   3p3/2 -3/2  -2  14      -2.38396411        -4284.803    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173740        -1539.598    -0.257
   4   3p1/2 -1/2   1   5      -2.45656372        -7449.437     0.257
   4   3p3/2  1/2  -2   4      -2.37963643         1340.328     0.403
   4   3p1/2  1/2   1   4      -2.45867411         7650.176    -0.403
   4   3p3/2  3/2  -2   3      -2.37764205         4283.332     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.206
                                      (S)             9.248
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000783

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520407      -345275.697    -0.997
   5   1s1/2  1/2  -1   2    -109.41521033       345275.719     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169893       -23352.212    -1.000
   5   2s1/2  1/2  -1   2      -6.77170062        23352.241     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266031        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266062        -1182.470    -0.333
   5   2p1/2 -1/2   1   6      -4.01501875        -6011.293     0.333
   5   2p3/2  1/2  -2   3      -3.98266094         1182.529     0.333
   5   2p1/2  1/2   1   3      -4.01501842         6011.227    -0.333
   5   2p3/2  3/2  -2   2      -3.98266126         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64992867     -1761353.479    -0.992
   6   1s1/2  1/2  -1   2    -355.64991499      1761353.541     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16292995      -154128.457    -0.999
   6   2s1/2  1/2  -1   2     -38.16288530       154128.635     0.999
                                                      0.178    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552811       -25845.796    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551444        -8615.971    -0.333
   6   2p1/2 -1/2   1   5     -31.71848855       -45066.243     0.332
   6   2p3/2  1/2  -2   3     -31.29550077         8614.570     0.333
   6   2p1/2  1/2   1   3     -31.71850208        45067.615    -0.332
   6   2p3/2  3/2  -2   2     -31.29548711        25845.824     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338799       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39324462        21260.990     1.000
                                                      0.076    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938318        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933262         -994.473    -0.330
   6   3p1/2 -1/2   1   5      -1.70756504        -5200.138     0.330
   6   3p3/2  1/2  -2   3      -1.65928216          989.241     0.336
   6   3p1/2  1/2   1   3      -1.70761531         5205.334    -0.336
   6   3p3/2  3/2  -2   3      -1.65923181         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.313
                                      (S)             0.315
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05746752     -2023733.624    -0.991
   7   1s1/2  1/2  -1   2    -392.05745892      2023733.604     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01326945      -180159.342    -0.998
   7   2s1/2  1/2  -1   3     -43.01373358       180156.737     0.998
                                                     -2.605     0.000

   7   2p3/2 -3/2  -2   9     -35.61729858       -30276.170    -0.998
   7   2p3/2 -1/2  -2   3     -35.61741885       -10086.123    -0.333
   7   2p1/2 -1/2   1   5     -36.13782686       -53018.837     0.332
   7   2p3/2  1/2  -2   3     -35.61753917        10097.855     0.332
   7   2p1/2  1/2   1   3     -36.13770915        53007.553    -0.331
   7   2p3/2  3/2  -2   3     -35.61765955        30275.727     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519249       -25416.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95638194        25417.834     1.000
                                                      0.912    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622020        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660070        -1183.619    -0.350
   7   3p1/2 -1/2   1   5      -2.09857232        -6352.910     0.350
   7   3p3/2  1/2  -2   3      -2.03698595         1221.679     0.316
   7   3p1/2  1/2   1   3      -2.09818566         6314.624    -0.316
   7   3p3/2  3/2  -2   3      -2.03737612         3606.499     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.705
                                      (S)            -1.714
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000214

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22094339     -2312163.246    -0.990
   8   1s1/2  1/2  -1   2    -430.22098288      2312161.941     0.990
                                                     -1.305     0.000

   8   2s1/2 -1/2  -1   7     -48.06130623      -209132.552    -0.998
   8   2s1/2  1/2  -1   3     -48.06929119       209088.108     0.998
                                                    -44.444     0.000

   8   2p3/2 -3/2  -2   9     -40.11686699       -35190.602    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893869       -11633.276    -0.341
   8   2p1/2 -1/2   1   5     -40.75462681       -61975.520     0.340
   8   2p3/2  1/2  -2   3     -40.12102366        11827.441     0.324
   8   2p1/2  1/2   1   3     -40.75258798        61788.974    -0.323
   8   2p3/2  3/2  -2   3     -40.12312216        35183.095     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49399629       -29944.186    -1.000
   8   3s1/2  1/2  -1   3      -4.51271311        29963.537     1.000
                                                     19.351    -0.000

   8   3p3/2 -3/2  -2  14      -2.38651495        -4286.024    -1.000
   8   3p3/2 -1/2  -2   4      -2.39169637        -1233.680    -0.518
   8   3p1/2 -1/2   1   5      -2.47632763        -7766.656     0.517
   8   3p3/2  1/2  -2   4      -2.39761167         1817.283     0.101
   8   3p1/2  1/2   1   4      -2.47038445         7178.677    -0.101
   8   3p3/2  3/2  -2   3      -2.40470335         4290.401     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.283
                                      (S)           -26.398
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001676


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340612141
                  INT       -0.0340612141     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002355183
                  INT       -0.0002355183     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083482
                  INT        0.0000083482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122611120
                  INT       -0.0122611120     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022083639
                  INT       -0.0022083639     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001056676
                  INT       -0.0001056676     RAT   1.0000000000
 IT   3  charge   DNS        0.0100524482
                  INT        0.0100524482     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051976575
                  INT       -0.0051976575     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000867541
                  INT        0.0000867541     RAT   1.0000000000
 IT   4  charge   DNS        0.0164292093
                  INT        0.0164292093     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044848330
                  INT       -0.0044848330     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000164396
                  INT       -0.0000164396     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338667024
                  INT       -0.0338667024     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003966841
                  INT       -0.0003966841     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018566
                  INT        0.0000018566     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560807575
                  INT       -0.0560807575     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013134505
                  INT       -0.0013134505     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064672
                  INT        0.0000064672     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556901548
                  INT       -0.0556901548     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003814154
                  INT       -0.0003814154     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001274381
                  INT       -0.0001274381     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441538166
                  INT       -0.0441538166     RAT   1.0000000000
 IT   8  spin     DNS        0.0067973219
                  INT        0.0067973219     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006995456
                  INT       -0.0006995456     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000113643
 <SCF>:     TOTDOSEF    27.3290243848  TOTDOSEFX   27.3290243848

 <CHRDNS>:  TOTNOS       9.0000113643  DQ           0.0000113643
 <CHRDNS>:  TOTDOS      27.3290243848  TOTDOSX     27.3290243848


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001136 els.
 E_F CORRECTION     -0.00000042
 NEW FERMI ENERGY    0.70086880


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.01
  p    1.3750   1.5323    0.0363  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0570   0.0011  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1790   2.9604    0.1085   0.0001  -0.00093 -0.00002    -1.95 v+c   -1.95
 E_band         1.28620124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0023  -0.0007  -0.00000  0.00000    -3.49 s      1.71
  p    2.3258   0.6544   -0.0074  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5299   2.6100   -1.0296  -0.0183   0.05590 -0.00035    -0.02 cor    1.69
  f    0.3588   0.0666    0.0117   0.0007  -0.00008  0.00002   -0.01
 sum  20.3437   3.8943   -1.0229  -0.0194   0.05572 -0.00038    -3.58 v+c   -1.89
 E_band         2.23375157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.24 s      5.68
  p    2.1421   0.7210    0.0063  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9961   3.5947   -0.3262  -0.0598   0.01566  0.00086     0.44 cor    5.65
  f    0.3474   0.0633    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  18.6105   4.9860   -0.3059  -0.0623   0.01560  0.00083    -5.84 v+c   -0.19
 E_band         2.88153833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.26 s      9.25
  p    2.0728   0.7643    0.0119  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6285   4.5967    0.3103  -0.0945  -0.01146  0.00081     0.70 cor    9.21
  f    0.3357   0.0605    0.0112   0.0007  -0.00009  0.00002   -0.01
 sum  16.1611   6.0629    0.3360  -0.0977  -0.01145  0.00079    -7.59 v+c    1.62
 E_band         3.50836050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0125   0.0004  -0.00000 -0.00000     1.38 s      0.05
  p    1.3074   1.5378    0.0347  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00127 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6134   3.0176    0.0357  -0.0027   0.00082 -0.00000     1.41 v+c    1.47
 E_band         1.25939696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6882   0.7342    0.0215  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6912   2.5892    0.3558  -0.0029  -0.01723  0.00003     0.02 cor    0.31
  f    0.3240   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8998   3.9424    0.3879  -0.0054  -0.01789  0.00003    -0.77 v+c   -0.46
 E_band         2.15485552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.74 s     -1.71
  p    1.6162   0.7912    0.0241  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9073   3.5849    0.6759   0.0186  -0.02474 -0.00068    -0.26 cor   -1.70
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0351   5.0325    0.7107   0.0170  -0.02540 -0.00068     0.50 v+c   -1.20
 E_band         2.79603408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0101   0.0025  -0.00000 -0.00000    14.85 s    -26.40
  p    1.6087   0.8218    0.0220   0.0024  -0.00067 -0.00002    -0.06 ns     0.11
  d   21.5595   4.6091    1.3145   0.2680   0.07545 -0.00427    -2.78 cor  -26.28
  f    0.2986   0.0633    0.0010  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6740   6.1125    1.3477   0.2725   0.07483 -0.00429    12.02 v+c  -14.27
 E_band         3.44812383 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3290   9.0000             0.0240           -0.00080
 E_band         4.87958603 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960409348011490     
 <SCF>:   QEL    21.894267734577010     
 <SCF>:   QEL    22.985955708564180     
 <SCF>:   QEL    24.062896156559923     
 <SCF>:   QEL    13.017569799362587     
 <SCF>:   QEL    21.942447709071171     
 <SCF>:   QEL    23.032480397395243     
 <SCF>:   QEL    24.112507727948717     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89427  -0.10573   0.00000    1  -0.00961   0.00673
       3   721  23  22.98596  -0.01404   0.00000    1  -0.00961   0.00673
       4   721  24  24.06290   0.06290   0.00000    1  -0.00961   0.00673
       5   721  13  13.01757   0.01757   0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00961  -0.00673
       7   721  23  23.03248   0.03248  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11251   0.11251   0.00000    2   0.00961  -0.00673

     total energy       -3090.30456247

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  2.1819D-04     B =  4.2933D-05
     rms-error for type  2:  V =  1.0835D-05     B =  1.1004D-04
     rms-error for type  3:  V =  2.1971D-04     B =  2.8167D-04
     rms-error for type  4:  V =  2.9003D-04     B =  2.9473D-04
     rms-error for type  5:  V =  2.2006D-04     B =  4.1820D-05
     rms-error for type  6:  V =  4.0365D-04     B =  3.5349D-05
     rms-error for type  7:  V =  4.7582D-04     B =  1.2973D-04
     rms-error for type  8:  V =  1.6329D-03     B =  5.4683D-04
     iter.  82     average:  V =  1.6329D-03     B =  5.4683D-04

     execution time for last iteration        14.181 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  82 ERR 0.163E-02 0.547E-03 EF  0.70087 -0.00000 D  27.329 M   0.0240  -0.0008
     ETOT      -3090.30456247    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386286     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616337     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126732     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682606
          Ti     2  22   2  p  3/2     -31.259604     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026899     2     2    core     -
          V      3  23   2  s  1/2     -42.982235     2     4    core     -
          V      3  23   2  p  1/2     -36.106596
          V      3  23   2  p  3/2     -35.586304     6    10    core     -
          V      3  23   3  s  1/2      -3.929455     2    12    core     -
          V      3  23   3  p  1/2      -2.073420
          V      3  23   3  p  3/2      -2.012004     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202355     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736172
          Cr     4  24   2  p  3/2     -40.102582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415208     2     2    core     -
          Al     5  13   2  s  1/2      -6.771700     2     4    core     -
          Al     5  13   2  p  1/2      -4.015019
          Al     5  13   2  p  3/2      -3.982661     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649924     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162909     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718497
          Ti     6  22   2  p  3/2     -31.295509     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707591
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057466     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137770
          V      7  23   2  p  3/2     -35.617481     6    10    core     -
          V      7  23   3  s  1/2      -3.955788     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220958     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065291     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753586
          Cr     8  24   2  p  3/2     -40.119987     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503348     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472394
          Cr     8  24   3  p  3/2      -2.395602     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629775      -345271.189    -0.997
   1   1s1/2  1/2  -1   2    -109.38627459       345271.208     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045076       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75042556        23336.109     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119307        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118314        -1182.126    -0.332
   1   2p1/2 -1/2   1   5      -3.99349321        -6003.885     0.332
   1   2p3/2  1/2  -2   3      -3.96117321         1180.305     0.334
   1   2p1/2  1/2   1   3      -3.99350314         6005.705    -0.334
   1   2p3/2  3/2  -2   3      -3.96116329         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634236     -1761355.622    -0.992
   2   1s1/2  1/2  -1   2    -355.61633121      1761355.681     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691404      -154129.042    -0.999
   2   2s1/2  1/2  -1   3     -38.12655053       154130.975     0.999
                                                      1.934    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975008       -25846.346    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965291        -8620.480    -0.332
   2   2p1/2 -1/2   1   5     -31.68255840       -45063.367     0.331
   2   2p3/2  1/2  -2   3     -31.25955578         8610.537     0.333
   2   2p1/2  1/2   1   3     -31.68265371        45072.979    -0.333
   2   2p3/2  3/2  -2   3     -31.25945869        25846.674     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526077       -21218.368    -1.000
   2   3s1/2  1/2  -1   3      -3.36419675        21218.084     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63348889        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313308        -1007.341    -0.314
   2   3p1/2 -1/2   1   5      -1.68087240        -5167.024     0.313
   2   3p3/2  1/2  -2   3      -1.63278249          970.899     0.352
   2   3p1/2  1/2   1   3      -1.68122350         5203.531    -0.352
   2   3p3/2  3/2  -2   3      -1.63243691         2965.584     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.695
                                      (S)             1.708
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000844

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02690611     -2023733.106    -0.991
   3   1s1/2  1/2  -1   2    -392.02689107      2023733.322     0.991
                                                      0.217    -0.000

   3   2s1/2 -1/2  -1   7     -42.98295548      -180153.991    -0.998
   3   2s1/2  1/2  -1   3     -42.98151444       180161.881     0.998
                                                      7.889    -0.000

   3   2p3/2 -3/2  -2   9     -35.58687236       -30275.439    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649269       -10110.583    -0.331
   3   2p1/2 -1/2   1   5     -36.10641097       -52995.623     0.330
   3   2p3/2  1/2  -2   3     -35.58611356        10073.607     0.335
   3   2p1/2  1/2   1   3     -36.10678228        53031.247    -0.334
   3   2p3/2  3/2  -2   3     -35.58573496        30276.774     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93132990       -25386.723    -1.000
   3   3s1/2  1/2  -1   3      -3.92757937        25384.302     1.000
                                                     -2.421     0.000

   3   3p3/2 -3/2  -2  14      -2.01384037        -3598.877    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256636        -1265.357    -0.278
   3   3p1/2 -1/2   1   5      -2.07285568        -6254.941     0.278
   3   3p3/2  1/2  -2   4      -2.01134418         1144.232     0.385
   3   3p1/2  1/2   1   4      -2.07408145         6376.619    -0.385
   3   3p3/2  3/2  -2   3      -2.01016797         3598.309     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.654
                                      (S)             5.685
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001143

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236843     -2312158.709    -0.990
   4   1s1/2  1/2  -1   2    -430.20234109      2312159.187     0.990
                                                      0.478    -0.000

   4   2s1/2 -1/2  -1   7     -48.04936202      -209101.000    -0.998
   4   2s1/2  1/2  -1   3     -48.04659860       209116.316     0.998
                                                     15.316    -0.000

   4   2p3/2 -3/2  -2   9     -40.10366705       -35185.118    -0.998
   4   2p3/2 -1/2  -2   3     -40.10294223       -11762.646    -0.330
   4   2p1/2 -1/2   1   5     -40.73582040       -61850.352     0.329
   4   2p3/2  1/2  -2   3     -40.10221903        11695.300     0.336
   4   2p1/2  1/2   1   3     -40.73652773        61915.074    -0.335
   4   2p3/2  3/2  -2   3     -40.10149744        35187.703     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098469       -29941.870    -1.000
   4   3s1/2  1/2  -1   3      -4.48448182        29935.329     1.000
                                                     -6.541     0.000

   4   3p3/2 -3/2  -2  14      -2.38396723        -4284.804    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173917        -1539.669    -0.257
   4   3p1/2 -1/2   1   5      -2.45656457        -7449.367     0.257
   4   3p3/2  1/2  -2   4      -2.37963700         1340.284     0.404
   4   3p1/2  1/2   1   4      -2.45867616         7650.221    -0.403
   4   3p3/2  3/2  -2   3      -2.37764154         4283.332     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.211
                                      (S)             9.253
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000783

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520473      -345275.697    -0.997
   5   1s1/2  1/2  -1   2    -109.41521100       345275.719     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169959       -23352.211    -1.000
   5   2s1/2  1/2  -1   2      -6.77170128        23352.241     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266095        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266127        -1182.470    -0.333
   5   2p1/2 -1/2   1   6      -4.01501940        -6011.293     0.333
   5   2p3/2  1/2  -2   3      -3.98266159         1182.529     0.333
   5   2p1/2  1/2   1   3      -4.01501906         6011.227    -0.333
   5   2p3/2  3/2  -2   2      -3.98266191         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993112     -1761353.481    -0.992
   6   1s1/2  1/2  -1   2    -355.64991743      1761353.542     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293138      -154128.459    -0.999
   6   2s1/2  1/2  -1   2     -38.16288678       154128.637     0.999
                                                      0.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.29552965       -25845.797    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551599        -8615.970    -0.333
   6   2p1/2 -1/2   1   5     -31.71849013       -45066.244     0.332
   6   2p3/2  1/2  -2   3     -31.29550234         8614.570     0.333
   6   2p1/2  1/2   1   3     -31.71850364        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29548869        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338885       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324561        21260.991     1.000
                                                      0.076    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938402        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933350         -994.471    -0.330
   6   3p1/2 -1/2   1   5      -1.70756596        -5200.140     0.330
   6   3p3/2  1/2  -2   3      -1.65928309          989.243     0.336
   6   3p1/2  1/2   1   3      -1.70761620         5205.332    -0.336
   6   3p3/2  3/2  -2   3      -1.65923277         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.312
                                      (S)             0.315
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747077     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05746216      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01327132      -180159.345    -0.998
   7   2s1/2  1/2  -1   3     -43.01373594       180156.738     0.998
                                                     -2.607     0.000

   7   2p3/2 -3/2  -2   9     -35.61730062       -30276.171    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742102       -10086.117    -0.333
   7   2p1/2 -1/2   1   5     -36.13782917       -53018.844     0.332
   7   2p3/2  1/2  -2   3     -35.61754147        10097.862     0.332
   7   2p1/2  1/2   1   3     -36.13771133        53007.548    -0.331
   7   2p3/2  3/2  -2   3     -35.61766198        30275.728     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519314       -25416.923    -1.000
   7   3s1/2  1/2  -1   3      -3.95638385        25417.835     1.000
                                                      0.912    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622083        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660173        -1183.599    -0.350
   7   3p1/2 -1/2   1   5      -2.09857379        -6352.930     0.350
   7   3p3/2  1/2  -2   3      -2.03698739         1221.701     0.316
   7   3p1/2  1/2   1   3      -2.09818672         6314.603    -0.316
   7   3p3/2  3/2  -2   3      -2.03737798         3606.499     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.707
                                      (S)            -1.716
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000214

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22093795     -2312163.250    -0.990
   8   1s1/2  1/2  -1   2    -430.22097745      2312161.944     0.990
                                                     -1.306     0.000

   8   2s1/2 -1/2  -1   7     -48.06129733      -209132.563    -0.998
   8   2s1/2  1/2  -1   3     -48.06928506       209088.103     0.998
                                                    -44.460     0.000

   8   2p3/2 -3/2  -2   9     -40.11685861       -35190.604    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893102       -11633.243    -0.341
   8   2p1/2 -1/2   1   5     -40.75461990       -61975.553     0.340
   8   2p3/2  1/2  -2   3     -40.12101672        11827.476     0.324
   8   2p1/2  1/2   1   3     -40.75258035        61788.942    -0.323
   8   2p3/2  3/2  -2   3     -40.12311595        35183.095     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49398637       -29944.175    -1.000
   8   3s1/2  1/2  -1   3      -4.51270971        29963.533     1.000
                                                     19.358    -0.000

   8   3p3/2 -3/2  -2  14      -2.38650535        -4286.021    -1.000
   8   3p3/2 -1/2  -2   4      -2.39168829        -1233.639    -0.518
   8   3p1/2 -1/2   1   5      -2.47632282        -7766.695     0.517
   8   3p3/2  1/2  -2   4      -2.39760556         1817.453     0.101
   8   3p1/2  1/2   1   4      -2.47037767         7178.503    -0.101
   8   3p3/2  3/2  -2   3      -2.40470009         4290.400     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.292
                                      (S)           -26.407
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001676


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340609328
                  INT       -0.0340609328     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002356606
                  INT       -0.0002356606     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083511
                  INT        0.0000083511     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122603989
                  INT       -0.0122603989     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022086142
                  INT       -0.0022086142     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057337
                  INT       -0.0001057337     RAT   1.0000000000
 IT   3  charge   DNS        0.0100554240
                  INT        0.0100554240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051995667
                  INT       -0.0051995667     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000867752
                  INT        0.0000867752     RAT   1.0000000000
 IT   4  charge   DNS        0.0164320078
                  INT        0.0164320078     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044864059
                  INT       -0.0044864059     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000164761
                  INT       -0.0000164761     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338663975
                  INT       -0.0338663975     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003968338
                  INT       -0.0003968338     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018600
                  INT        0.0000018600     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560796947
                  INT       -0.0560796947     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013139706
                  INT       -0.0013139706     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064938
                  INT        0.0000064938     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556890019
                  INT       -0.0556890019     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003815209
                  INT       -0.0003815209     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001274660
                  INT       -0.0001274660     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441571063
                  INT       -0.0441571063     RAT   1.0000000000
 IT   8  spin     DNS        0.0067985875
                  INT        0.0067985875     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006997765
                  INT       -0.0006997765     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999894344
 <SCF>:     TOTDOSEF    27.3287896770  TOTDOSEFX   27.3287896770

 <CHRDNS>:  TOTNOS       8.9999894344  DQ          -0.0000105656
 <CHRDNS>:  TOTDOS      27.3287896770  TOTDOSX     27.3287896770


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001057 els.
 E_F CORRECTION      0.00000039
 NEW FERMI ENERGY    0.70086919


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.01
  p    1.3750   1.5323    0.0363  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0570   0.0011  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1789   2.9604    0.1086   0.0001  -0.00093 -0.00002    -1.95 v+c   -1.95
 E_band         1.28620221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0023  -0.0007  -0.00000  0.00000    -3.50 s      1.71
  p    2.3258   0.6544   -0.0074  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5306   2.6100   -1.0301  -0.0183   0.05592 -0.00035    -0.02 cor    1.69
  f    0.3588   0.0666    0.0117   0.0007  -0.00008  0.00002   -0.01
 sum  20.3445   3.8943   -1.0234  -0.0194   0.05574 -0.00038    -3.58 v+c   -1.89
 E_band         2.23376389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.24 s      5.69
  p    2.1421   0.7210    0.0063  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9964   3.5947   -0.3264  -0.0599   0.01565  0.00086     0.44 cor    5.65
  f    0.3474   0.0633    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  18.6108   4.9860   -0.3061  -0.0623   0.01560  0.00083    -5.84 v+c   -0.19
 E_band         2.88156367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.27 s      9.25
  p    2.0728   0.7643    0.0119  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6284   4.5968    0.3104  -0.0945  -0.01147  0.00081     0.70 cor    9.21
  f    0.3357   0.0605    0.0112   0.0007  -0.00009  0.00002   -0.01
 sum  16.1610   6.0629    0.3361  -0.0977  -0.01146  0.00079    -7.59 v+c    1.62
 E_band         3.50838897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0125   0.0004  -0.00000 -0.00000     1.38 s      0.05
  p    1.3074   1.5378    0.0348  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00128 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6134   3.0176    0.0357  -0.0027   0.00082 -0.00000     1.41 v+c    1.47
 E_band         1.25939889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6882   0.7342    0.0215  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6911   2.5892    0.3559  -0.0029  -0.01724  0.00003     0.02 cor    0.31
  f    0.3240   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8997   3.9425    0.3880  -0.0054  -0.01790  0.00003    -0.77 v+c   -0.46
 E_band         2.15486669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.74 s     -1.72
  p    1.6162   0.7912    0.0241  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9071   3.5850    0.6762   0.0187  -0.02476 -0.00068    -0.26 cor   -1.71
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0348   5.0325    0.7110   0.0170  -0.02541 -0.00068     0.51 v+c   -1.20
 E_band         2.79605202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0101   0.0025  -0.00000 -0.00000    14.86 s    -26.41
  p    1.6087   0.8218    0.0220   0.0024  -0.00067 -0.00002    -0.06 ns     0.11
  d   21.5587   4.6089    1.3151   0.2681   0.07543 -0.00427    -2.78 cor  -26.29
  f    0.2986   0.0633    0.0010  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6732   6.1123    1.3483   0.2726   0.07482 -0.00429    12.02 v+c  -14.27
 E_band         3.44802403 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3288   9.0000             0.0240           -0.00080
 E_band         4.87958787 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960409642215458     
 <SCF>:   QEL    21.894284894953611     
 <SCF>:   QEL    22.985994834480262     
 <SCF>:   QEL    24.062943357377485     
 <SCF>:   QEL    13.017573871165533     
 <SCF>:   QEL    21.942466789418084     
 <SCF>:   QEL    23.032511789034832     
 <SCF>:   QEL    24.112331501261828     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00958   0.00671
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00958   0.00671
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00958   0.00671
       4   721  24  24.06294   0.06294   0.00000    1  -0.00958   0.00671
       5   721  13  13.01757   0.01757   0.00000    2   0.00958  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00958  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00958  -0.00671
       8   721  24  24.11233   0.11233   0.00000    2   0.00958  -0.00671

     total energy       -3090.30456244

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  9.2754D-06     B =  4.2586D-05
     rms-error for type  2:  V =  2.9313D-05     B =  1.0884D-04
     rms-error for type  3:  V =  3.3571D-05     B =  2.8051D-04
     rms-error for type  4:  V =  6.1546D-05     B =  2.9424D-04
     rms-error for type  5:  V =  7.4704D-05     B =  4.1945D-05
     rms-error for type  6:  V =  6.9634D-05     B =  3.5542D-05
     rms-error for type  7:  V =  1.5267D-04     B =  1.2917D-04
     rms-error for type  8:  V =  3.5563D-04     B =  5.4715D-04
     iter.  83     average:  V =  3.5563D-04     B =  5.4715D-04

     execution time for last iteration        14.177 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  83 ERR 0.356E-03 0.547E-03 EF  0.70087  0.00000 D  27.329 M   0.0240  -0.0008
     ETOT      -3090.30456244    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386287     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126734     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682608
          Ti     2  22   2  p  3/2     -31.259606     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026903     2     2    core     -
          V      3  23   2  s  1/2     -42.982237     2     4    core     -
          V      3  23   2  p  1/2     -36.106598
          V      3  23   2  p  3/2     -35.586306     6    10    core     -
          V      3  23   3  s  1/2      -3.929455     2    12    core     -
          V      3  23   3  p  1/2      -2.073420
          V      3  23   3  p  3/2      -2.012004     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202362     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415208     2     2    core     -
          Al     5  13   2  s  1/2      -6.771701     2     4    core     -
          Al     5  13   2  p  1/2      -4.015020
          Al     5  13   2  p  3/2      -3.982662     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649927     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162910     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718498
          Ti     6  22   2  p  3/2     -31.295510     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707591
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057469     2     2    core     -
          V      7  23   2  s  1/2     -43.013504     2     4    core     -
          V      7  23   2  p  1/2     -36.137771
          V      7  23   2  p  3/2     -35.617482     6    10    core     -
          V      7  23   3  s  1/2      -3.955788     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220963     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065292     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753588
          Cr     8  24   2  p  3/2     -40.119989     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503347     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472394
          Cr     8  24   3  p  3/2      -2.395602     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38629845      -345271.190    -0.997
   1   1s1/2  1/2  -1   2    -109.38627528       345271.209     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045093       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75042572        23336.109     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119324        -3543.642    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118331        -1182.126    -0.332
   1   2p1/2 -1/2   1   5      -3.99349338        -6003.885     0.332
   1   2p3/2  1/2  -2   3      -3.96117338         1180.305     0.334
   1   2p1/2  1/2   1   3      -3.99350331         6005.705    -0.334
   1   2p3/2  3/2  -2   3      -3.96116346         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634626     -1761355.626    -0.992
   2   1s1/2  1/2  -1   2    -355.61633511      1761355.684     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691569      -154129.045    -0.999
   2   2s1/2  1/2  -1   3     -38.12655178       154130.981     0.999
                                                      1.936    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975196       -25846.347    -0.998
   2   2p3/2 -1/2  -2   3     -31.25965468        -8620.486    -0.332
   2   2p1/2 -1/2   1   5     -31.68256009       -45063.364     0.331
   2   2p3/2  1/2  -2   3     -31.25955744         8610.532     0.333
   2   2p1/2  1/2   1   3     -31.68265550        45072.986    -0.333
   2   2p3/2  3/2  -2   3     -31.25946025        25846.675     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526136       -21218.369    -1.000
   2   3s1/2  1/2  -1   3      -3.36419615        21218.084     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63348947        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313325        -1007.362    -0.314
   2   3p1/2 -1/2   1   5      -1.68087221        -5167.003     0.313
   2   3p3/2  1/2  -2   3      -1.63278227          970.880     0.352
   2   3p1/2  1/2   1   3      -1.68122370         5203.551    -0.352
   2   3p3/2  3/2  -2   3      -1.63243631         2965.584     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.697
                                      (S)             1.710
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000845

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02691044     -2023733.109    -0.991
   3   1s1/2  1/2  -1   2    -392.02689540      2023733.326     0.991
                                                      0.217    -0.000

   3   2s1/2 -1/2  -1   7     -42.98295808      -180153.992    -0.998
   3   2s1/2  1/2  -1   3     -42.98151538       180161.891     0.998
                                                      7.898    -0.000

   3   2p3/2 -3/2  -2   9     -35.58687508       -30275.440    -0.998
   3   2p3/2 -1/2  -2   3     -35.58649497       -10110.604    -0.331
   3   2p1/2 -1/2   1   5     -36.10641285       -52995.605     0.330
   3   2p3/2  1/2  -2   3     -35.58611540        10073.586     0.335
   3   2p1/2  1/2   1   3     -36.10678458        53031.269    -0.334
   3   2p3/2  3/2  -2   3     -35.58573638        30276.776     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93133205       -25386.726    -1.000
   3   3s1/2  1/2  -1   3      -3.92757721        25384.302     1.000
                                                     -2.424     0.000

   3   3p3/2 -3/2  -2  14      -2.01384246        -3598.877    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256693        -1265.439    -0.278
   3   3p1/2 -1/2   1   5      -2.07285508        -6254.859     0.278
   3   3p3/2  1/2  -2   4      -2.01134335         1144.175     0.385
   3   3p1/2  1/2   1   4      -2.07408225         6376.678    -0.385
   3   3p3/2  3/2  -2   3      -2.01016585         3598.309     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.660
                                      (S)             5.692
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001144

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20237552     -2312158.715    -0.990
   4   1s1/2  1/2  -1   2    -430.20234816      2312159.193     0.990
                                                      0.478    -0.000

   4   2s1/2 -1/2  -1   7     -48.04936624      -209101.001    -0.998
   4   2s1/2  1/2  -1   3     -48.04659982       209116.334     0.998
                                                     15.333    -0.000

   4   2p3/2 -3/2  -2   9     -40.10367146       -35185.119    -0.998
   4   2p3/2 -1/2  -2   3     -40.10294585       -11762.684    -0.330
   4   2p1/2 -1/2   1   5     -40.73582330       -61850.320     0.329
   4   2p3/2  1/2  -2   3     -40.10222187        11695.265     0.336
   4   2p1/2  1/2   1   3     -40.73653139        61915.112    -0.335
   4   2p3/2  3/2  -2   3     -40.10149950        35187.707     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098806       -29941.876    -1.000
   4   3s1/2  1/2  -1   3      -4.48447817        29935.327     1.000
                                                     -6.549     0.000

   4   3p3/2 -3/2  -2  14      -2.38397049        -4284.806    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173990        -1539.803    -0.257
   4   3p1/2 -1/2   1   5      -2.45656355        -7449.233     0.257
   4   3p3/2  1/2  -2   4      -2.37963548         1340.202     0.404
   4   3p1/2  1/2   1   4      -2.45867740         7650.305    -0.403
   4   3p3/2  3/2  -2   3      -2.37763800         4283.332     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.221
                                      (S)             9.262
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000784

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520512      -345275.697    -0.997
   5   1s1/2  1/2  -1   2    -109.41521140       345275.720     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77169998       -23352.211    -1.000
   5   2s1/2  1/2  -1   2      -6.77170169        23352.241     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266131        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266164        -1182.469    -0.333
   5   2p1/2 -1/2   1   6      -4.01501977        -6011.293     0.333
   5   2p3/2  1/2  -2   3      -3.98266196         1182.529     0.333
   5   2p1/2  1/2   1   3      -4.01501943         6011.227    -0.333
   5   2p3/2  3/2  -2   2      -3.98266229         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64993364     -1761353.483    -0.992
   6   1s1/2  1/2  -1   2    -355.64991993      1761353.545     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293208      -154128.463    -0.999
   6   2s1/2  1/2  -1   2     -38.16288756       154128.640     0.999
                                                      0.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553054       -25845.797    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551691        -8615.969    -0.333
   6   2p1/2 -1/2   1   5     -31.71849107       -45066.246     0.332
   6   2p3/2  1/2  -2   3     -31.29550327         8614.572     0.333
   6   2p1/2  1/2   1   3     -31.71850457        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29548964        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338872       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324572        21260.991     1.000
                                                      0.076    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938390        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933345         -994.467    -0.330
   6   3p1/2 -1/2   1   5      -1.70756599        -5200.145     0.330
   6   3p3/2  1/2  -2   3      -1.65928311          989.247     0.336
   6   3p1/2  1/2   1   3      -1.70761615         5205.328    -0.336
   6   3p3/2  3/2  -2   3      -1.65923288         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.312
                                      (S)             0.314
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05747359     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05746497      2023733.608     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01327165      -180159.352    -0.998
   7   2s1/2  1/2  -1   3     -43.01373719       180156.739     0.998
                                                     -2.613     0.000

   7   2p3/2 -3/2  -2   9     -35.61730128       -30276.172    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742192       -10086.105    -0.333
   7   2p1/2 -1/2   1   5     -36.13783033       -53018.857     0.332
   7   2p3/2  1/2  -2   3     -35.61754261        10097.874     0.332
   7   2p1/2  1/2   1   3     -36.13771226        53007.539    -0.331
   7   2p3/2  3/2  -2   3     -35.61766336        30275.728     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519168       -25416.923    -1.000
   7   3s1/2  1/2  -1   3      -3.95638477        25417.837     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03621941        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660106        -1183.563    -0.350
   7   3p1/2 -1/2   1   5      -2.09857393        -6352.967     0.350
   7   3p3/2  1/2  -2   3      -2.03698749         1221.741     0.316
   7   3p1/2  1/2   1   3      -2.09818608         6314.563    -0.316
   7   3p3/2  3/2  -2   3      -2.03737888         3606.500     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.710
                                      (S)            -1.719
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000215

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22094340     -2312163.256    -0.990
   8   1s1/2  1/2  -1   2    -430.22098292      2312161.950     0.990
                                                     -1.306     0.000

   8   2s1/2 -1/2  -1   7     -48.06129597      -209132.586    -0.998
   8   2s1/2  1/2  -1   3     -48.06928890       209088.097     0.998
                                                    -44.489     0.000

   8   2p3/2 -3/2  -2   9     -40.11685830       -35190.608    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893205       -11633.182    -0.341
   8   2p1/2 -1/2   1   5     -40.75462234       -61975.615     0.340
   8   2p3/2  1/2  -2   3     -40.12101910        11827.542     0.324
   8   2p1/2  1/2   1   3     -40.75258147        61788.883    -0.323
   8   2p3/2  3/2  -2   3     -40.12311971        35183.094     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49397978       -29944.167    -1.000
   8   3s1/2  1/2  -1   3      -4.51271539        29963.538     1.000
                                                     19.370    -0.000

   8   3p3/2 -3/2  -2  14      -2.38649901        -4286.020    -1.000
   8   3p3/2 -1/2  -2   4      -2.39168483        -1233.563    -0.518
   8   3p1/2 -1/2   1   5      -2.47632554        -7766.772     0.518
   8   3p3/2  1/2  -2   4      -2.39760578         1817.774     0.101
   8   3p1/2  1/2   1   4      -2.47037668         7178.181    -0.101
   8   3p3/2  3/2  -2   3      -2.40470567         4290.401     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.310
                                      (S)           -26.425
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001678


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340609541
                  INT       -0.0340609541     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002357918
                  INT       -0.0002357918     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083567
                  INT        0.0000083567     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122604487
                  INT       -0.0122604487     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022104252
                  INT       -0.0022104252     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001057761
                  INT       -0.0001057761     RAT   1.0000000000
 IT   3  charge   DNS        0.0100553313
                  INT        0.0100553313     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052036782
                  INT       -0.0052036782     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000868630
                  INT        0.0000868630     RAT   1.0000000000
 IT   4  charge   DNS        0.0164315508
                  INT        0.0164315508     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044896995
                  INT       -0.0044896995     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000164955
                  INT       -0.0000164955     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338664369
                  INT       -0.0338664369     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003971117
                  INT       -0.0003971117     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018628
                  INT        0.0000018628     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560797979
                  INT       -0.0560797979     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013147802
                  INT       -0.0013147802     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000065070
                  INT        0.0000065070     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556890475
                  INT       -0.0556890475     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003812056
                  INT       -0.0003812056     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001275790
                  INT       -0.0001275790     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441559039
                  INT       -0.0441559039     RAT   1.0000000000
 IT   8  spin     DNS        0.0068039325
                  INT        0.0068039325     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007002395
                  INT       -0.0007002395     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975124
 <SCF>:     TOTDOSEF    27.3287406147  TOTDOSEFX   27.3287406147

 <CHRDNS>:  TOTNOS       8.9999975124  DQ          -0.0000024876
 <CHRDNS>:  TOTDOS      27.3287406147  TOTDOSX     27.3287406147


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000249 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.70086928


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.01
  p    1.3750   1.5323    0.0364  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0571   0.0011  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1789   2.9604    0.1087   0.0001  -0.00093 -0.00002    -1.95 v+c   -1.95
 E_band         1.28620267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0023  -0.0007  -0.00000  0.00000    -3.50 s      1.71
  p    2.3258   0.6544   -0.0074  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5306   2.6100   -1.0309  -0.0183   0.05596 -0.00035    -0.02 cor    1.70
  f    0.3588   0.0666    0.0117   0.0007  -0.00008  0.00002   -0.01
 sum  20.3445   3.8943   -1.0242  -0.0195   0.05578 -0.00038    -3.59 v+c   -1.89
 E_band         2.23376384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.25 s      5.69
  p    2.1421   0.7210    0.0063  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9963   3.5947   -0.3266  -0.0599   0.01566  0.00086     0.44 cor    5.66
  f    0.3474   0.0633    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  18.6107   4.9860   -0.3062  -0.0624   0.01560  0.00083    -5.84 v+c   -0.18
 E_band         2.88156463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.27 s      9.26
  p    2.0728   0.7643    0.0119  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6284   4.5968    0.3107  -0.0946  -0.01149  0.00081     0.70 cor    9.22
  f    0.3357   0.0605    0.0113   0.0007  -0.00009  0.00002   -0.01
 sum  16.1610   6.0629    0.3365  -0.0978  -0.01148  0.00079    -7.60 v+c    1.62
 E_band         3.50838755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0125   0.0004  -0.00000 -0.00000     1.39 s      0.05
  p    1.3074   1.5378    0.0348  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00128 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6134   3.0176    0.0358  -0.0027   0.00082 -0.00000     1.42 v+c    1.47
 E_band         1.25939929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6882   0.7342    0.0215  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6911   2.5892    0.3562  -0.0029  -0.01725  0.00003     0.02 cor    0.31
  f    0.3240   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8997   3.9425    0.3884  -0.0054  -0.01791  0.00003    -0.77 v+c   -0.46
 E_band         2.15486771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.74 s     -1.72
  p    1.6162   0.7912    0.0241  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9071   3.5850    0.6768   0.0187  -0.02477 -0.00068    -0.26 cor   -1.71
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0349   5.0325    0.7117   0.0170  -0.02543 -0.00068     0.51 v+c   -1.20
 E_band         2.79605051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0101   0.0025  -0.00000 -0.00000    14.87 s    -26.42
  p    1.6087   0.8218    0.0220   0.0024  -0.00067 -0.00002    -0.06 ns     0.11
  d   21.5586   4.6089    1.3160   0.2682   0.07549 -0.00427    -2.78 cor  -26.31
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6731   6.1123    1.3492   0.2728   0.07488 -0.00430    12.03 v+c  -14.28
 E_band         3.44802630 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3287   9.0000             0.0240           -0.00080
 E_band         4.87958843 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960410129116100     
 <SCF>:   QEL    21.894284511606159     
 <SCF>:   QEL    22.985995790178478     
 <SCF>:   QEL    24.062940171113432     
 <SCF>:   QEL    13.017574260168676     
 <SCF>:   QEL    21.942467866597571     
 <SCF>:   QEL    23.032507932792591     
 <SCF>:   QEL    24.112336447662468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00671
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00671
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00959   0.00671
       4   721  24  24.06294   0.06294   0.00000    1  -0.00959   0.00671
       5   721  13  13.01757   0.01757  -0.00000    2   0.00959  -0.00671
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00671
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00671
       8   721  24  24.11234   0.11234  -0.00000    2   0.00959  -0.00671

     total energy       -3090.30456245

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.0266D-05     B =  4.2081D-05
     rms-error for type  2:  V =  2.7455D-05     B =  1.0770D-04
     rms-error for type  3:  V =  4.3530D-05     B =  2.7899D-04
     rms-error for type  4:  V =  3.7543D-05     B =  2.9392D-04
     rms-error for type  5:  V =  7.1874D-05     B =  4.2252D-05
     rms-error for type  6:  V =  7.6176D-05     B =  3.5951D-05
     rms-error for type  7:  V =  9.6484D-05     B =  1.2829D-04
     rms-error for type  8:  V =  2.9187D-04     B =  5.4763D-04
     iter.  84     average:  V =  2.9187D-04     B =  5.4763D-04

     execution time for last iteration        14.172 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  84 ERR 0.292E-03 0.548E-03 EF  0.70087  0.00000 D  27.329 M   0.0240  -0.0008
     ETOT      -3090.30456245    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386289     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126738     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682613
          Ti     2  22   2  p  3/2     -31.259612     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026916     2     2    core     -
          V      3  23   2  s  1/2     -42.982242     2     4    core     -
          V      3  23   2  p  1/2     -36.106604
          V      3  23   2  p  3/2     -35.586312     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012004     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202386     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736187
          Cr     4  24   2  p  3/2     -40.102597     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415209     2     2    core     -
          Al     5  13   2  s  1/2      -6.771702     2     4    core     -
          Al     5  13   2  p  1/2      -4.015021
          Al     5  13   2  p  3/2      -3.982663     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162912     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718500
          Ti     6  22   2  p  3/2     -31.295513     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707591
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057480     2     2    core     -
          V      7  23   2  s  1/2     -43.013508     2     4    core     -
          V      7  23   2  p  1/2     -36.137776
          V      7  23   2  p  3/2     -35.617487     6    10    core     -
          V      7  23   3  s  1/2      -3.955788     2    12    core     -
          V      7  23   3  p  1/2      -2.098375
          V      7  23   3  p  3/2      -2.036799     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220981     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065296     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753594
          Cr     8  24   2  p  3/2     -40.119994     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503346     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472392
          Cr     8  24   3  p  3/2      -2.395600     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630062      -345271.193    -0.997
   1   1s1/2  1/2  -1   2    -109.38627741       345271.211     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045137       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75042613        23336.110     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119371        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118377        -1182.127    -0.332
   1   2p1/2 -1/2   1   5      -3.99349383        -6003.885     0.332
   1   2p3/2  1/2  -2   3      -3.96117383         1180.304     0.334
   1   2p1/2  1/2   1   3      -3.99350377         6005.706    -0.334
   1   2p3/2  3/2  -2   3      -3.96116390         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635904     -1761355.636    -0.992
   2   1s1/2  1/2  -1   2    -355.61634789      1761355.695     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692113      -154129.057    -0.999
   2   2s1/2  1/2  -1   3     -38.12655581       154131.000     0.999
                                                      1.944    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975813       -25846.350    -0.998
   2   2p3/2 -1/2  -2   3     -31.25966048        -8620.506    -0.332
   2   2p1/2 -1/2   1   5     -31.68256560       -45063.352     0.331
   2   2p3/2  1/2  -2   3     -31.25956288         8610.514     0.333
   2   2p1/2  1/2   1   3     -31.68266137        45073.010    -0.333
   2   2p3/2  3/2  -2   3     -31.25946532        25846.679     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526337       -21218.372    -1.000
   2   3s1/2  1/2  -1   3      -3.36419405        21218.087     1.000
                                                     -0.286     0.000

   2   3p3/2 -3/2  -2  14      -1.63349146        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313384        -1007.437    -0.313
   2   3p1/2 -1/2   1   5      -1.68087153        -5166.928     0.313
   2   3p3/2  1/2  -2   3      -1.63278151          970.814     0.353
   2   3p1/2  1/2   1   3      -1.68122438         5203.618    -0.352
   2   3p3/2  3/2  -2   3      -1.63243424         2965.584     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.703
                                      (S)             1.716
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02692400     -2023733.121    -0.991
   3   1s1/2  1/2  -1   2    -392.02690894      2023733.338     0.991
                                                      0.218    -0.000

   3   2s1/2 -1/2  -1   7     -42.98296616      -180153.994    -0.998
   3   2s1/2  1/2  -1   3     -42.98151769       180161.924     0.998
                                                      7.930    -0.000

   3   2p3/2 -3/2  -2   9     -35.58688351       -30275.441    -0.998
   3   2p3/2 -1/2  -2   3     -35.58650188       -10110.680    -0.331
   3   2p1/2 -1/2   1   5     -36.10641834       -52995.540     0.330
   3   2p3/2  1/2  -2   3     -35.58612080        10073.514     0.335
   3   2p1/2  1/2   1   3     -36.10679156        53031.347    -0.334
   3   2p3/2  3/2  -2   3     -35.58574026        30276.783     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93133905       -25386.736    -1.000
   3   3s1/2  1/2  -1   3      -3.92756918        25384.302     1.000
                                                     -2.434     0.000

   3   3p3/2 -3/2  -2  14      -2.01384928        -3598.879    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256845        -1265.724    -0.278
   3   3p1/2 -1/2   1   5      -2.07285251        -6254.575     0.278
   3   3p3/2  1/2  -2   4      -2.01133999         1143.974     0.385
   3   3p1/2  1/2   1   4      -2.07408458         6376.881    -0.385
   3   3p3/2  3/2  -2   3      -2.01015797         3598.309     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.683
                                      (S)             5.714
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001148

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20239947     -2312158.735    -0.990
   4   1s1/2  1/2  -1   2    -430.20237201      2312159.215     0.990
                                                      0.480    -0.000

   4   2s1/2 -1/2  -1   7     -48.04938105      -209101.003    -0.998
   4   2s1/2  1/2  -1   3     -48.04660414       209116.394     0.998
                                                     15.391    -0.000

   4   2p3/2 -3/2  -2   9     -40.10368683       -35185.121    -0.998
   4   2p3/2 -1/2  -2   3     -40.10295847       -11762.815    -0.330
   4   2p1/2 -1/2   1   5     -40.73583337       -61850.208     0.329
   4   2p3/2  1/2  -2   3     -40.10223175        11695.140     0.336
   4   2p1/2  1/2   1   3     -40.73654414        61915.246    -0.335
   4   2p3/2  3/2  -2   3     -40.10150665        35187.719     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49100040       -29941.897    -1.000
   4   3s1/2  1/2  -1   3      -4.48446599        29935.322     1.000
                                                     -6.575     0.000

   4   3p3/2 -3/2  -2  14      -2.38398244        -4284.810    -1.000
   4   3p3/2 -1/2  -2   4      -2.38174301        -1540.271    -0.256
   4   3p1/2 -1/2   1   5      -2.45656056        -7448.766     0.256
   4   3p3/2  1/2  -2   4      -2.37963072         1339.915     0.404
   4   3p1/2  1/2   1   4      -2.45868231         7650.598    -0.404
   4   3p3/2  3/2  -2   3      -2.37762615         4283.331     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.254
                                      (S)             9.296
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000786

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520631      -345275.699    -0.997
   5   1s1/2  1/2  -1   2    -109.41521264       345275.721     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170120       -23352.211    -1.000
   5   2s1/2  1/2  -1   2      -6.77170296        23352.241     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266242        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266277        -1182.467    -0.333
   5   2p1/2 -1/2   1   5      -4.01502092        -6011.295     0.333
   5   2p3/2  1/2  -2   3      -3.98266311         1182.531     0.333
   5   2p1/2  1/2   1   3      -4.01502056         6011.225    -0.333
   5   2p3/2  3/2  -2   2      -3.98266346         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64994151     -1761353.492    -0.992
   6   1s1/2  1/2  -1   2    -355.64992776      1761353.553     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293394      -154128.474    -0.999
   6   2s1/2  1/2  -1   2     -38.16288970       154128.649     0.999
                                                      0.175    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553306       -25845.800    -0.998
   6   2p3/2 -1/2  -2   4     -31.29551949        -8615.967    -0.333
   6   2p1/2 -1/2   1   5     -31.71849377       -45066.254     0.332
   6   2p3/2  1/2  -2   3     -31.29550593         8614.576     0.333
   6   2p1/2  1/2   1   3     -31.71850720        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29549236        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338793       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324575        21260.992     1.000
                                                      0.077    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938315        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933297         -994.454    -0.330
   6   3p1/2 -1/2   1   5      -1.70756577        -5200.158     0.330
   6   3p3/2  1/2  -2   3      -1.65928289          989.260     0.336
   6   3p1/2  1/2   1   3      -1.70761566         5205.315    -0.336
   6   3p3/2  3/2  -2   3      -1.65923291         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05748388     -2023733.639    -0.991
   7   1s1/2  1/2  -1   2    -392.05747524      2023733.618     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01327367      -180159.374    -0.998
   7   2s1/2  1/2  -1   3     -43.01374242       180156.743     0.998
                                                     -2.630     0.000

   7   2p3/2 -3/2  -2   9     -35.61730439       -30276.177    -0.998
   7   2p3/2 -1/2  -2   3     -35.61742587       -10086.065    -0.333
   7   2p1/2 -1/2   1   5     -36.13783516       -53018.901     0.332
   7   2p3/2  1/2  -2   3     -35.61754739        10097.916     0.332
   7   2p1/2  1/2   1   3     -36.13771627        53007.504    -0.331
   7   2p3/2  3/2  -2   3     -35.61766898        30275.730     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95518747       -25416.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95638885        25417.842     1.000
                                                      0.920    -0.000

   7   3p3/2 -3/2  -2  14      -2.03621528        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659957        -1183.438    -0.350
   7   3p1/2 -1/2   1   5      -2.09857528        -6353.094     0.350
   7   3p3/2  1/2  -2   3      -2.03698869         1221.882     0.316
   7   3p1/2  1/2   1   3      -2.09818473         6314.422    -0.316
   7   3p3/2  3/2  -2   3      -2.03738285         3606.501     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000217

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22096087     -2312163.278    -0.990
   8   1s1/2  1/2  -1   2    -430.22100045      2312161.969     0.990
                                                     -1.309     0.000

   8   2s1/2 -1/2  -1   7     -48.06129038      -209132.665    -0.998
   8   2s1/2  1/2  -1   3     -48.06930165       209088.074     0.998
                                                    -44.591     0.000

   8   2p3/2 -3/2  -2   9     -40.11685629       -35190.623    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893477       -11632.968    -0.341
   8   2p1/2 -1/2   1   5     -40.75463005       -61975.834     0.340
   8   2p3/2  1/2  -2   3     -40.12102660        11827.773     0.324
   8   2p1/2  1/2   1   3     -40.75258450        61788.674    -0.323
   8   2p3/2  3/2  -2   3     -40.12313206        35183.092     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49395625       -29944.141    -1.000
   8   3s1/2  1/2  -1   3      -4.51273501        29963.555     1.000
                                                     19.414    -0.000

   8   3p3/2 -3/2  -2  14      -2.38647635        -4286.014    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167226        -1233.295    -0.518
   8   3p1/2 -1/2   1   5      -2.47633474        -7767.042     0.518
   8   3p3/2  1/2  -2   4      -2.39760620         1818.902     0.100
   8   3p1/2  1/2   1   4      -2.47037284         7177.045    -0.100
   8   3p3/2  3/2  -2   3      -2.40472497         4290.405     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.371
                                      (S)           -26.486
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001681


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340605963
                  INT       -0.0340605963     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002362821
                  INT       -0.0002362821     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083757
                  INT        0.0000083757     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122623292
                  INT       -0.0122623292     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022162626
                  INT       -0.0022162626     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001059552
                  INT       -0.0001059552     RAT   1.0000000000
 IT   3  charge   DNS        0.0100552396
                  INT        0.0100552396     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052179651
                  INT       -0.0052179651     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000871649
                  INT        0.0000871649     RAT   1.0000000000
 IT   4  charge   DNS        0.0164314766
                  INT        0.0164314766     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045012505
                  INT       -0.0045012505     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000165669
                  INT       -0.0000165669     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338663195
                  INT       -0.0338663195     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003980767
                  INT       -0.0003980767     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018722
                  INT        0.0000018722     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560792268
                  INT       -0.0560792268     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013176765
                  INT       -0.0013176765     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000065627
                  INT        0.0000065627     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556875043
                  INT       -0.0556875043     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003802418
                  INT       -0.0003802418     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001279557
                  INT       -0.0001279557     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441502728
                  INT       -0.0441502728     RAT   1.0000000000
 IT   8  spin     DNS        0.0068222757
                  INT        0.0068222757     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007018207
                  INT       -0.0007018207     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999934803
 <SCF>:     TOTDOSEF    27.3289574312  TOTDOSEFX   27.3289574312

 <CHRDNS>:  TOTNOS       8.9999934803  DQ          -0.0000065197
 <CHRDNS>:  TOTDOS      27.3289574312  TOTDOSX     27.3289574312


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000652 els.
 E_F CORRECTION      0.00000024
 NEW FERMI ENERGY    0.70086952


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.01
  p    1.3751   1.5323    0.0365  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0572   0.0011  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1789   2.9604    0.1090   0.0001  -0.00093 -0.00002    -1.96 v+c   -1.95
 E_band         1.28620403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.51 s      1.72
  p    2.3259   0.6544   -0.0073  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5310   2.6100   -1.0336  -0.0183   0.05610 -0.00035    -0.02 cor    1.70
  f    0.3588   0.0666    0.0118   0.0007  -0.00008  0.00002   -0.01
 sum  20.3449   3.8943   -1.0269  -0.0195   0.05592 -0.00038    -3.60 v+c   -1.89
 E_band         2.23376204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.27 s      5.71
  p    2.1422   0.7210    0.0064  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9967   3.5947   -0.3272  -0.0601   0.01566  0.00086     0.44 cor    5.68
  f    0.3474   0.0633    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  18.6111   4.9860   -0.3068  -0.0626   0.01561  0.00084    -5.86 v+c   -0.18
 E_band         2.88156192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.30 s      9.30
  p    2.0728   0.7643    0.0120  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6286   4.5968    0.3118  -0.0949  -0.01155  0.00081     0.70 cor    9.25
  f    0.3357   0.0605    0.0113   0.0007  -0.00009  0.00002   -0.01
 sum  16.1612   6.0629    0.3377  -0.0982  -0.01155  0.00079    -7.62 v+c    1.63
 E_band         3.50838834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0126   0.0004  -0.00000 -0.00000     1.39 s      0.05
  p    1.3074   1.5378    0.0349  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00128 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6134   3.0176    0.0359  -0.0027   0.00083 -0.00000     1.42 v+c    1.47
 E_band         1.25940035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6882   0.7342    0.0216  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6912   2.5892    0.3574  -0.0029  -0.01730  0.00003     0.02 cor    0.31
  f    0.3240   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8999   3.9425    0.3896  -0.0054  -0.01796  0.00004    -0.77 v+c   -0.46
 E_band         2.15486779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.75 s     -1.73
  p    1.6162   0.7912    0.0242  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9073   3.5850    0.6789   0.0188  -0.02484 -0.00069    -0.26 cor   -1.72
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0351   5.0325    0.7139   0.0171  -0.02550 -0.00068     0.51 v+c   -1.21
 E_band         2.79605449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0102   0.0025  -0.00000 -0.00000    14.90 s    -26.49
  p    1.6087   0.8218    0.0221   0.0024  -0.00067 -0.00002    -0.06 ns     0.12
  d   21.5581   4.6089    1.3193   0.2689   0.07567 -0.00428    -2.79 cor  -26.37
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6726   6.1123    1.3526   0.2735   0.07506 -0.00431    12.06 v+c  -14.31
 E_band         3.44802644 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3290   9.0000             0.0240           -0.00080
 E_band         4.87958993 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960411269117261     
 <SCF>:   QEL    21.894280937673823     
 <SCF>:   QEL    22.985988817671156     
 <SCF>:   QEL    24.062940465065445     
 <SCF>:   QEL    13.017575012644368     
 <SCF>:   QEL    21.942465832095635     
 <SCF>:   QEL    23.032511302398980     
 <SCF>:   QEL    24.112340243897599     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11234   0.11234  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456248

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  2.5233D-05     B =  4.0362D-05
     rms-error for type  2:  V =  4.8078D-05     B =  1.0372D-04
     rms-error for type  3:  V =  4.4621D-05     B =  2.7375D-04
     rms-error for type  4:  V =  4.3431D-05     B =  2.9271D-04
     rms-error for type  5:  V =  6.1774D-05     B =  4.3272D-05
     rms-error for type  6:  V =  3.4313D-05     B =  3.7407D-05
     rms-error for type  7:  V =  1.1965D-04     B =  1.2527D-04
     rms-error for type  8:  V =  2.3031D-04     B =  5.4937D-04
     iter.  85     average:  V =  2.3031D-04     B =  5.4937D-04

     execution time for last iteration        14.166 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  85 ERR 0.230E-03 0.549E-03 EF  0.70087  0.00000 D  27.329 M   0.0240  -0.0008
     ETOT      -3090.30456248    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386292     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126746     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682622
          Ti     2  22   2  p  3/2     -31.259620     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026937     2     2    core     -
          V      3  23   2  s  1/2     -42.982250     2     4    core     -
          V      3  23   2  p  1/2     -36.106614
          V      3  23   2  p  3/2     -35.586322     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202421     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736203
          Cr     4  24   2  p  3/2     -40.102613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415211     2     2    core     -
          Al     5  13   2  s  1/2      -6.771704     2     4    core     -
          Al     5  13   2  p  1/2      -4.015022
          Al     5  13   2  p  3/2      -3.982665     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649946     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162915     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718505
          Ti     6  22   2  p  3/2     -31.295517     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057494     2     2    core     -
          V      7  23   2  s  1/2     -43.013513     2     4    core     -
          V      7  23   2  p  1/2     -36.137782
          V      7  23   2  p  3/2     -35.617492     6    10    core     -
          V      7  23   3  s  1/2      -3.955788     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221007     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065301     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753601
          Cr     8  24   2  p  3/2     -40.120002     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503343     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472389
          Cr     8  24   3  p  3/2      -2.395598     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630365      -345271.197    -0.997
   1   1s1/2  1/2  -1   2    -109.38628040       345271.215     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045188       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75042660        23336.112     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119426        -3543.643    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118430        -1182.129    -0.332
   1   2p1/2 -1/2   1   5      -3.99349435        -6003.884     0.332
   1   2p3/2  1/2  -2   3      -3.96117435         1180.303     0.334
   1   2p1/2  1/2   1   3      -3.99350431         6005.709    -0.334
   1   2p3/2  3/2  -2   3      -3.96116440         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61637825     -1761355.652    -0.992
   2   1s1/2  1/2  -1   2    -355.61636710      1761355.711     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692954      -154129.073    -0.999
   2   2s1/2  1/2  -1   3     -38.12656205       154131.029     0.999
                                                      1.956    -0.000

   2   2p3/2 -3/2  -2  10     -31.25976763       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.25966941        -8620.537    -0.332
   2   2p1/2 -1/2   1   5     -31.68257405       -45063.332     0.331
   2   2p3/2  1/2  -2   3     -31.25957123         8610.486     0.333
   2   2p1/2  1/2   1   3     -31.68267039        45073.047    -0.333
   2   2p3/2  3/2  -2   3     -31.25947310        25846.686     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526681       -21218.378    -1.000
   2   3s1/2  1/2  -1   3      -3.36419105        21218.091     1.000
                                                     -0.287     0.000

   2   3p3/2 -3/2  -2  14      -1.63349484        -2965.661    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313505        -1007.555    -0.313
   2   3p1/2 -1/2   1   5      -1.68087076        -5166.813     0.313
   2   3p3/2  1/2  -2   3      -1.63278060          970.712     0.353
   2   3p1/2  1/2   1   3      -1.68122573         5203.722    -0.353
   2   3p3/2  3/2  -2   3      -1.63243127         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.714
                                      (S)             1.727
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000853

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02694480     -2023733.137    -0.991
   3   1s1/2  1/2  -1   2    -392.02692971      2023733.356     0.991
                                                      0.219    -0.000

   3   2s1/2 -1/2  -1   7     -42.98297914      -180153.994    -0.998
   3   2s1/2  1/2  -1   3     -42.98152158       180161.975     0.998
                                                      7.980    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689693       -30275.443    -0.998
   3   2p3/2 -1/2  -2   3     -35.58651292       -10110.799    -0.331
   3   2p1/2 -1/2   1   5     -36.10642715       -52995.438     0.330
   3   2p3/2  1/2  -2   3     -35.58612946        10073.401     0.335
   3   2p1/2  1/2   1   3     -36.10680270        53031.468    -0.334
   3   2p3/2  3/2  -2   3     -35.58574655        30276.793     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93135072       -25386.751    -1.000
   3   3s1/2  1/2  -1   3      -3.92755725        25384.301     1.000
                                                     -2.450     0.000

   3   3p3/2 -3/2  -2  14      -2.01386064        -3598.883    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257148        -1266.173    -0.278
   3   3p1/2 -1/2   1   5      -2.07284915        -6254.127     0.278
   3   3p3/2  1/2  -2   4      -2.01133537         1143.659     0.385
   3   3p1/2  1/2   1   4      -2.07408889         6377.201    -0.385
   3   3p3/2  3/2  -2   3      -2.01014627         3598.308     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.718
                                      (S)             5.749
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001155

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243431     -2312158.763    -0.990
   4   1s1/2  1/2  -1   2    -430.20240670      2312159.246     0.990
                                                      0.483    -0.000

   4   2s1/2 -1/2  -1   7     -48.04940292      -209101.002    -0.998
   4   2s1/2  1/2  -1   3     -48.04660950       209116.485     0.998
                                                     15.483    -0.000

   4   2p3/2 -3/2  -2   9     -40.10370942       -35185.123    -0.998
   4   2p3/2 -1/2  -2   3     -40.10297673       -11763.022    -0.330
   4   2p1/2 -1/2   1   5     -40.73584759       -61850.031     0.329
   4   2p3/2  1/2  -2   3     -40.10224568        11694.945     0.336
   4   2p1/2  1/2   1   3     -40.73656260        61915.455    -0.335
   4   2p3/2  3/2  -2   3     -40.10151628        35187.737     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49101946       -29941.929    -1.000
   4   3s1/2  1/2  -1   3      -4.48444641        29935.313     1.000
                                                     -6.616     0.000

   4   3p3/2 -3/2  -2  14      -2.38400092        -4284.817    -1.000
   4   3p3/2 -1/2  -2   4      -2.38174753        -1541.008    -0.256
   4   3p1/2 -1/2   1   5      -2.45655550        -7448.028     0.256
   4   3p3/2  1/2  -2   4      -2.37962286         1339.464     0.404
   4   3p1/2  1/2   1   4      -2.45868969         7651.059    -0.404
   4   3p3/2  3/2  -2   3      -2.37760712         4283.328     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.307
                                      (S)             9.350
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520803      -345275.702    -0.997
   5   1s1/2  1/2  -1   2    -109.41521445       345275.724     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170297       -23352.210    -1.000
   5   2s1/2  1/2  -1   2      -6.77170481        23352.240     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266404        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266441        -1182.464    -0.333
   5   2p1/2 -1/2   1   5      -4.01502260        -6011.298     0.333
   5   2p3/2  1/2  -2   3      -3.98266479         1182.534     0.333
   5   2p1/2  1/2   1   3      -4.01502220         6011.222    -0.333
   5   2p3/2  3/2  -2   2      -3.98266516         3547.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64995339     -1761353.504    -0.992
   6   1s1/2  1/2  -1   2    -355.64993957      1761353.566     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293691      -154128.490    -0.999
   6   2s1/2  1/2  -1   2     -38.16289312       154128.662     0.999
                                                      0.172    -0.000

   6   2p3/2 -3/2  -2  10     -31.29553701       -25845.804    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552355        -8615.963    -0.333
   6   2p1/2 -1/2   1   5     -31.71849799       -45066.265     0.332
   6   2p3/2  1/2  -2   3     -31.29551009         8614.583     0.333
   6   2p1/2  1/2   1   3     -31.71851132        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29549663        25845.831     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338695       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324601        21260.993     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938222        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933244         -994.433    -0.330
   6   3p1/2 -1/2   1   5      -1.70756563        -5200.180     0.330
   6   3p3/2  1/2  -2   3      -1.65928275          989.281     0.336
   6   3p1/2  1/2   1   3      -1.70761513         5205.294    -0.336
   6   3p3/2  3/2  -2   3      -1.65923317         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.309
                                      (S)             0.312
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05749841     -2023733.654    -0.991
   7   1s1/2  1/2  -1   2    -392.05748973      2023733.632     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01327583      -180159.407    -0.998
   7   2s1/2  1/2  -1   3     -43.01374963       180156.749     0.998
                                                     -2.659     0.000

   7   2p3/2 -3/2  -2   9     -35.61730819       -30276.184    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743098       -10086.003    -0.333
   7   2p1/2 -1/2   1   5     -36.13784166       -53018.971     0.332
   7   2p3/2  1/2  -2   3     -35.61755382        10097.981     0.332
   7   2p1/2  1/2   1   3     -36.13772148        53007.450    -0.331
   7   2p3/2  3/2  -2   3     -35.61767673        30275.732     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95518034       -25416.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95639477        25417.850     1.000
                                                      0.930    -0.000

   7   3p3/2 -3/2  -2  14      -2.03620831        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659673        -1183.240    -0.350
   7   3p1/2 -1/2   1   5      -2.09857692        -6353.294     0.350
   7   3p3/2  1/2  -2   3      -2.03699009         1222.103     0.316
   7   3p1/2  1/2   1   3      -2.09818211         6314.201    -0.316
   7   3p3/2  3/2  -2   3      -2.03738859         3606.503     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.741
                                      (S)            -1.751
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000219

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22098678     -2312163.311    -0.990
   8   1s1/2  1/2  -1   2    -430.22102648      2312161.998     0.990
                                                     -1.314     0.000

   8   2s1/2 -1/2  -1   7     -48.06128115      -209132.787    -0.998
   8   2s1/2  1/2  -1   3     -48.06932147       209088.034     0.998
                                                    -44.753     0.000

   8   2p3/2 -3/2  -2   9     -40.11685258       -35190.647    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893854       -11632.629    -0.341
   8   2p1/2 -1/2   1   5     -40.75464170       -61976.179     0.340
   8   2p3/2  1/2  -2   3     -40.12103795        11828.140     0.324
   8   2p1/2  1/2   1   3     -40.75258874        61788.341    -0.323
   8   2p3/2  3/2  -2   3     -40.12315109        35183.088     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49391911       -29944.099    -1.000
   8   3s1/2  1/2  -1   3      -4.51276625        29963.581     1.000
                                                     19.483    -0.000

   8   3p3/2 -3/2  -2  14      -2.38644055        -4286.004    -1.000
   8   3p3/2 -1/2  -2   4      -2.39165246        -1232.872    -0.519
   8   3p1/2 -1/2   1   5      -2.47634947        -7767.469     0.519
   8   3p3/2  1/2  -2   4      -2.39760696         1820.692     0.100
   8   3p1/2  1/2   1   4      -2.47036690         7175.244    -0.099
   8   3p3/2  3/2  -2   3      -2.40475566         4290.411     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.468
                                      (S)           -26.584
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001687


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340600507
                  INT       -0.0340600507     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002370598
                  INT       -0.0002370598     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084056
                  INT        0.0000084056     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122649845
                  INT       -0.0122649845     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022255301
                  INT       -0.0022255301     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001062378
                  INT       -0.0001062378     RAT   1.0000000000
 IT   3  charge   DNS        0.0100553433
                  INT        0.0100553433     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052405568
                  INT       -0.0052405568     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000876416
                  INT        0.0000876416     RAT   1.0000000000
 IT   4  charge   DNS        0.0164314134
                  INT        0.0164314134     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045195431
                  INT       -0.0045195431     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000166782
                  INT       -0.0000166782     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338661339
                  INT       -0.0338661339     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003996065
                  INT       -0.0003996065     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018870
                  INT        0.0000018870     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560783002
                  INT       -0.0560783002     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013222648
                  INT       -0.0013222648     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066496
                  INT        0.0000066496     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556852568
                  INT       -0.0556852568     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003787604
                  INT       -0.0003787604     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001285504
                  INT       -0.0001285504     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441414995
                  INT       -0.0441414995     RAT   1.0000000000
 IT   8  spin     DNS        0.0068512733
                  INT        0.0068512733     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007043256
                  INT       -0.0007043256     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999905814
 <SCF>:     TOTDOSEF    27.3292264369  TOTDOSEFX   27.3292264369

 <CHRDNS>:  TOTNOS       8.9999905814  DQ          -0.0000094186
 <CHRDNS>:  TOTDOS      27.3292264369  TOTDOSX     27.3292264369


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000942 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.70086986


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0006  -0.00000  0.00000    -1.94 s      0.01
  p    1.3751   1.5323    0.0366  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0575   0.0011  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0126   0.0008  -0.00021  0.00002   -0.01
 sum   3.1790   2.9604    0.1094   0.0001  -0.00093 -0.00002    -1.97 v+c   -1.96
 E_band         1.28620606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.52 s      1.73
  p    2.3259   0.6544   -0.0073  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5317   2.6100   -1.0380  -0.0184   0.05632 -0.00035    -0.02 cor    1.71
  f    0.3588   0.0666    0.0118   0.0007  -0.00008  0.00002   -0.01
 sum  20.3457   3.8943   -1.0311  -0.0196   0.05614 -0.00038    -3.61 v+c   -1.90
 E_band         2.23376151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.30 s      5.75
  p    2.1422   0.7211    0.0065  -0.0020   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9971   3.5947   -0.3283  -0.0604   0.01568  0.00087     0.45 cor    5.72
  f    0.3474   0.0633    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  18.6116   4.9860   -0.3076  -0.0629   0.01562  0.00084    -5.89 v+c   -0.17
 E_band         2.88156515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.34 s      9.35
  p    2.0729   0.7643    0.0121  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6289   4.5968    0.3136  -0.0954  -0.01166  0.00082     0.71 cor    9.31
  f    0.3357   0.0605    0.0113   0.0007  -0.00009  0.00002   -0.01
 sum  16.1616   6.0629    0.3397  -0.0987  -0.01166  0.00080    -7.66 v+c    1.65
 E_band         3.50838636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0126   0.0004  -0.00000 -0.00000     1.40 s      0.05
  p    1.3074   1.5378    0.0351  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0119  -0.0021   0.00129 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6135   3.0176    0.0361  -0.0027   0.00084 -0.00000     1.43 v+c    1.48
 E_band         1.25940202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0097  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6883   0.7342    0.0217  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6914   2.5892    0.3591  -0.0029  -0.01738  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0006   0.00006 -0.00001    0.01
 sum  12.9001   3.9425    0.3916  -0.0054  -0.01804  0.00004    -0.77 v+c   -0.46
 E_band         2.15486994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.76 s     -1.75
  p    1.6163   0.7912    0.0244  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9075   3.5850    0.6823   0.0190  -0.02495 -0.00069    -0.26 cor   -1.74
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0353   5.0325    0.7175   0.0173  -0.02561 -0.00069     0.53 v+c   -1.22
 E_band         2.79605497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0102   0.0026  -0.00000 -0.00000    14.96 s    -26.58
  p    1.6087   0.8218    0.0223   0.0025  -0.00068 -0.00002    -0.06 ns     0.12
  d   21.5573   4.6089    1.3245   0.2699   0.07596 -0.00430    -2.80 cor  -26.47
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6718   6.1123    1.3580   0.2745   0.07534 -0.00432    12.11 v+c  -14.36
 E_band         3.44802714 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3292   9.0000             0.0241           -0.00080
 E_band         4.87959230 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412688192401     
 <SCF>:   QEL    21.894279282323346     
 <SCF>:   QEL    22.985991202210549     
 <SCF>:   QEL    24.062934811932582     
 <SCF>:   QEL    13.017576223716182     
 <SCF>:   QEL    21.942466323213463     
 <SCF>:   QEL    23.032506653820871     
 <SCF>:   QEL    24.112347336409883     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456253

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  3.7703D-05     B =  3.7752D-05
     rms-error for type  2:  V =  5.4145D-05     B =  9.7669D-05
     rms-error for type  3:  V =  1.6851D-05     B =  2.6565D-04
     rms-error for type  4:  V =  3.4147D-05     B =  2.9083D-04
     rms-error for type  5:  V =  5.7585D-05     B =  4.4844D-05
     rms-error for type  6:  V =  2.6086D-05     B =  3.9813D-05
     rms-error for type  7:  V =  4.3084D-05     B =  1.2054D-04
     rms-error for type  8:  V =  1.1065D-04     B =  5.5216D-04
     iter.  86     average:  V =  1.1065D-04     B =  5.5216D-04

     execution time for last iteration        14.160 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  86 ERR 0.111E-03 0.552E-03 EF  0.70087  0.00000 D  27.329 M   0.0241  -0.0008
     ETOT      -3090.30456253    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993500
          Al     1  13   2  p  3/2      -3.961180     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616389     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126752     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682630
          Ti     2  22   2  p  3/2     -31.259628     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681043
          Ti     2  22   3  p  3/2      -1.632963     6    18    core     -

          V      3  23   1  s  1/2    -392.026954     2     2    core     -
          V      3  23   2  s  1/2     -42.982257     2     4    core     -
          V      3  23   2  p  1/2     -36.106622
          V      3  23   2  p  3/2     -35.586330     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202449     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048017     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736217
          Cr     4  24   2  p  3/2     -40.102626     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771705     2     4    core     -
          Al     5  13   2  p  1/2      -4.015024
          Al     5  13   2  p  3/2      -3.982666     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649956     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162918     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718508
          Ti     6  22   2  p  3/2     -31.295520     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057506     2     2    core     -
          V      7  23   2  s  1/2     -43.013517     2     4    core     -
          V      7  23   2  p  1/2     -36.137786
          V      7  23   2  p  3/2     -35.617497     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221028     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065305     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753608
          Cr     8  24   2  p  3/2     -40.120008     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503340     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472387
          Cr     8  24   3  p  3/2      -2.395595     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630593      -345271.201    -0.997
   1   1s1/2  1/2  -1   2    -109.38628263       345271.219     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045211       -23336.126    -1.000
   1   2s1/2  1/2  -1   3      -6.75042678        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119451        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118454        -1182.130    -0.332
   1   2p1/2 -1/2   1   5      -3.99349458        -6003.883     0.332
   1   2p3/2  1/2  -2   3      -3.96117457         1180.301     0.334
   1   2p1/2  1/2   1   3      -3.99350455         6005.711    -0.334
   1   2p3/2  3/2  -2   3      -3.96116460         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61639432     -1761355.666    -0.992
   2   1s1/2  1/2  -1   2    -355.61638318      1761355.724     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12693684      -154129.086    -0.999
   2   2s1/2  1/2  -1   3     -38.12656730       154131.053     0.999
                                                      1.967    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977580       -25846.357    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967704        -8620.566    -0.332
   2   2p1/2 -1/2   1   5     -31.68258123       -45063.313     0.331
   2   2p3/2  1/2  -2   3     -31.25957832         8610.460     0.333
   2   2p1/2  1/2   1   3     -31.68267809        45073.081    -0.333
   2   2p3/2  3/2  -2   3     -31.25947965        25846.691     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527023       -21218.383    -1.000
   2   3s1/2  1/2  -1   3      -3.36418843        21218.094     1.000
                                                     -0.289     0.000

   2   3p3/2 -3/2  -2  14      -1.63349821        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313636        -1007.665    -0.313
   2   3p1/2 -1/2   1   5      -1.68087022        -5166.704     0.313
   2   3p3/2  1/2  -2   3      -1.63277993          970.615     0.353
   2   3p1/2  1/2   1   3      -1.68122718         5203.820    -0.353
   2   3p3/2  3/2  -2   3      -1.63242867         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.723
                                      (S)             1.737
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000857

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02696159     -2023733.151    -0.991
   3   1s1/2  1/2  -1   2    -392.02694647      2023733.371     0.991
                                                      0.220    -0.000

   3   2s1/2 -1/2  -1   7     -42.98299006      -180153.991    -0.998
   3   2s1/2  1/2  -1   3     -42.98152390       180162.019     0.998
                                                      8.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.58690811       -30275.443    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652183       -10110.911    -0.331
   3   2p1/2 -1/2   1   5     -36.10643393       -52995.339     0.330
   3   2p3/2  1/2  -2   3     -35.58613611        10073.293     0.335
   3   2p1/2  1/2   1   3     -36.10681169        53031.581    -0.334
   3   2p3/2  3/2  -2   3     -35.58575095        30276.801     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93136156       -25386.764    -1.000
   3   3s1/2  1/2  -1   3      -3.92754572        25384.299     1.000
                                                     -2.465     0.000

   3   3p3/2 -3/2  -2  14      -2.01387122        -3598.885    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257416        -1266.598    -0.277
   3   3p1/2 -1/2   1   5      -2.07284575        -6253.702     0.277
   3   3p3/2  1/2  -2   4      -2.01133079         1143.361     0.386
   3   3p1/2  1/2   1   4      -2.07409277         6377.503    -0.385
   3   3p3/2  3/2  -2   3      -2.01013496         3598.308     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.751
                                      (S)             5.783
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001162

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20246309     -2312158.787    -0.990
   4   1s1/2  1/2  -1   2    -430.20243534      2312159.273     0.990
                                                      0.486    -0.000

   4   2s1/2 -1/2  -1   7     -48.04942205      -209100.997    -0.998
   4   2s1/2  1/2  -1   3     -48.04661288       209116.567     0.998
                                                     15.570    -0.000

   4   2p3/2 -3/2  -2   9     -40.10372892       -35185.124    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299208       -11763.218    -0.330
   4   2p1/2 -1/2   1   5     -40.73585908       -61849.860     0.329
   4   2p3/2  1/2  -2   3     -40.10225692        11694.758     0.336
   4   2p1/2  1/2   1   3     -40.73657812        61915.652    -0.335
   4   2p3/2  3/2  -2   3     -40.10152341        35187.753     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103778       -29941.957    -1.000
   4   3s1/2  1/2  -1   3      -4.48442786        29935.302     1.000
                                                     -6.655     0.000

   4   3p3/2 -3/2  -2  14      -2.38401870        -4284.823    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175199        -1541.713    -0.256
   4   3p1/2 -1/2   1   5      -2.45655080        -7447.323     0.255
   4   3p3/2  1/2  -2   4      -2.37961550         1339.033     0.405
   4   3p1/2  1/2   1   4      -2.45869687         7651.497    -0.404
   4   3p3/2  3/2  -2   3      -2.37758910         4283.325     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.358
                                      (S)             9.401
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000795

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520931      -345275.704    -0.997
   5   1s1/2  1/2  -1   2    -109.41521582       345275.726     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170430       -23352.210    -1.000
   5   2s1/2  1/2  -1   2      -6.77170622        23352.240     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266524        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266565        -1182.462    -0.333
   5   2p1/2 -1/2   1   5      -4.01502386        -6011.300     0.333
   5   2p3/2  1/2  -2   3      -3.98266605         1182.536     0.333
   5   2p1/2  1/2   1   3      -4.01502343         6011.219    -0.333
   5   2p3/2  3/2  -2   2      -3.98266645         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64996319     -1761353.515    -0.992
   6   1s1/2  1/2  -1   2    -355.64994930      1761353.577     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293929      -154128.504    -0.999
   6   2s1/2  1/2  -1   2     -38.16289589       154128.674     0.999
                                                      0.170    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554020       -25845.807    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552683        -8615.959    -0.333
   6   2p1/2 -1/2   1   5     -31.71850143       -45066.275     0.332
   6   2p3/2  1/2  -2   3     -31.29551347         8614.588     0.333
   6   2p1/2  1/2   1   3     -31.71851466        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29550010        25845.834     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338603       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324623        21260.993     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938136        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933193         -994.414    -0.331
   6   3p1/2 -1/2   1   5      -1.70756549        -5200.199     0.330
   6   3p3/2  1/2  -2   3      -1.65928261          989.299     0.336
   6   3p1/2  1/2   1   3      -1.70761463         5205.276    -0.336
   6   3p3/2  3/2  -2   3      -1.65923338         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.308
                                      (S)             0.310
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05751048     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05750176      2023733.644     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01327734      -180159.436    -0.998
   7   2s1/2  1/2  -1   3     -43.01375594       180156.751     0.998
                                                     -2.685     0.000

   7   2p3/2 -3/2  -2   9     -35.61731112       -30276.189    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743517       -10085.943    -0.333
   7   2p1/2 -1/2   1   5     -36.13784716       -53019.036     0.332
   7   2p3/2  1/2  -2   3     -35.61755926        10098.044     0.332
   7   2p1/2  1/2   1   3     -36.13772575        53007.398    -0.331
   7   2p3/2  3/2  -2   3     -35.61768342        30275.733     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95517370       -25416.918    -1.000
   7   3s1/2  1/2  -1   3      -3.95640052        25417.857     1.000
                                                      0.939    -0.000

   7   3p3/2 -3/2  -2  14      -2.03620183        -3606.269    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659417        -1183.052    -0.350
   7   3p1/2 -1/2   1   5      -2.09857861        -6353.484     0.350
   7   3p3/2  1/2  -2   3      -2.03699156         1222.313     0.316
   7   3p1/2  1/2   1   3      -2.09817976         6313.991    -0.316
   7   3p3/2  3/2  -2   3      -2.03739419         3606.504     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.760
                                      (S)            -1.769
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000222

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22100823     -2312163.339    -0.990
   8   1s1/2  1/2  -1   2    -430.22104805      2312162.021     0.990
                                                     -1.318     0.000

   8   2s1/2 -1/2  -1   7     -48.06127131      -209132.900    -0.998
   8   2s1/2  1/2  -1   3     -48.06933970       209087.991     0.998
                                                    -44.909     0.000

   8   2p3/2 -3/2  -2   9     -40.11684777       -35190.668    -0.998
   8   2p3/2 -1/2  -2   4     -40.11894096       -11632.300    -0.341
   8   2p1/2 -1/2   1   5     -40.75465172       -61976.511     0.340
   8   2p3/2  1/2  -2   3     -40.12104770        11828.494     0.324
   8   2p1/2  1/2   1   3     -40.75259160        61788.018    -0.323
   8   2p3/2  3/2  -2   3     -40.12316826        35183.083     0.998
                                                      0.115     0.000

   8   3s1/2 -1/2  -1  11      -4.49388337       -29944.059    -1.000
   8   3s1/2  1/2  -1   3      -4.51279655        29963.608     1.000
                                                     19.549    -0.000

   8   3p3/2 -3/2  -2  14      -2.38640606        -4285.995    -1.000
   8   3p3/2 -1/2  -2   4      -2.39163339        -1232.466    -0.519
   8   3p1/2 -1/2   1   5      -2.47636380        -7767.881     0.519
   8   3p3/2  1/2  -2   4      -2.39760775         1822.423     0.099
   8   3p1/2  1/2   1   4      -2.47036128         7173.502    -0.098
   8   3p3/2  3/2  -2   3      -2.40478540         4290.417     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.562
                                      (S)           -26.678
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001693


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340595851
                  INT       -0.0340595851     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002378091
                  INT       -0.0002378091     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084347
                  INT        0.0000084347     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122672093
                  INT       -0.0122672093     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022344830
                  INT       -0.0022344830     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001065113
                  INT       -0.0001065113     RAT   1.0000000000
 IT   3  charge   DNS        0.0100553435
                  INT        0.0100553435     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052622599
                  INT       -0.0052622599     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000880965
                  INT        0.0000880965     RAT   1.0000000000
 IT   4  charge   DNS        0.0164310628
                  INT        0.0164310628     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045371257
                  INT       -0.0045371257     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000167854
                  INT       -0.0000167854     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338659914
                  INT       -0.0338659914     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004010809
                  INT       -0.0004010809     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019012
                  INT        0.0000019012     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560775794
                  INT       -0.0560775794     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013266927
                  INT       -0.0013266927     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067299
                  INT        0.0000067299     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556833080
                  INT       -0.0556833080     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003773879
                  INT       -0.0003773879     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001291250
                  INT       -0.0001291250     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441333477
                  INT       -0.0441333477     RAT   1.0000000000
 IT   8  spin     DNS        0.0068791882
                  INT        0.0068791882     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007067483
                  INT       -0.0007067483     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999928058
 <SCF>:     TOTDOSEF    27.3294334978  TOTDOSEFX   27.3294334978

 <CHRDNS>:  TOTNOS       8.9999928058  DQ          -0.0000071942
 <CHRDNS>:  TOTDOS      27.3294334978  TOTDOSX     27.3294334978


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000719 els.
 E_F CORRECTION      0.00000026
 NEW FERMI ENERGY    0.70087013


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.95 s      0.01
  p    1.3751   1.5323    0.0368  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0577   0.0011  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0126   0.0008  -0.00022  0.00002   -0.01
 sum   3.1790   2.9604    0.1099   0.0001  -0.00093 -0.00002    -1.97 v+c   -1.97
 E_band         1.28620767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.54 s      1.74
  p    2.3260   0.6544   -0.0073  -0.0012  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5322   2.6100   -1.0422  -0.0185   0.05653 -0.00035    -0.02 cor    1.72
  f    0.3588   0.0666    0.0119   0.0007  -0.00008  0.00002   -0.01
 sum  20.3463   3.8943   -1.0352  -0.0197   0.05635 -0.00039    -3.62 v+c   -1.90
 E_band         2.23376203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.33 s      5.78
  p    2.1423   0.7211    0.0065  -0.0020   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9975   3.5947   -0.3293  -0.0607   0.01569  0.00087     0.45 cor    5.75
  f    0.3474   0.0633    0.0117   0.0007  -0.00009  0.00002   -0.01
 sum  18.6120   4.9860   -0.3085  -0.0632   0.01564  0.00085    -5.92 v+c   -0.17
 E_band         2.88156569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.38 s      9.40
  p    2.0730   0.7643    0.0122  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6291   4.5968    0.3153  -0.0959  -0.01176  0.00082     0.71 cor    9.36
  f    0.3356   0.0605    0.0114   0.0007  -0.00009  0.00002   -0.01
 sum  16.1619   6.0629    0.3415  -0.0992  -0.01176  0.00080    -7.69 v+c    1.67
 E_band         3.50838613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0127   0.0004  -0.00000 -0.00000     1.41 s      0.05
  p    1.3074   1.5378    0.0352  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7664   0.3787   -0.0119  -0.0021   0.00130 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6136   3.0176    0.0363  -0.0027   0.00084 -0.00000     1.44 v+c    1.49
 E_band         1.25940329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0097  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6883   0.7342    0.0219  -0.0017  -0.00073  0.00001     0.02 ns    -0.00
  d   10.6916   2.5892    0.3608  -0.0029  -0.01745  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0006   0.00006 -0.00001    0.01
 sum  12.9003   3.9425    0.3935  -0.0054  -0.01812  0.00004    -0.77 v+c   -0.46
 E_band         2.15487132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0100   0.0001  -0.00000 -0.00000     0.78 s     -1.77
  p    1.6163   0.7912    0.0245  -0.0012  -0.00073  0.00001     0.02 ns     0.01
  d   15.9077   3.5850    0.6855   0.0191  -0.02505 -0.00069    -0.26 cor   -1.76
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0356   5.0325    0.7209   0.0175  -0.02571 -0.00069     0.54 v+c   -1.22
 E_band         2.79605667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0102   0.0026  -0.00000 -0.00000    15.02 s    -26.68
  p    1.6088   0.8218    0.0224   0.0025  -0.00068 -0.00002    -0.06 ns     0.12
  d   21.5565   4.6089    1.3294   0.2709   0.07624 -0.00431    -2.81 cor  -26.56
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6711   6.1124    1.3632   0.2755   0.07562 -0.00434    12.15 v+c  -14.41
 E_band         3.44802647 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3294   9.0000             0.0242           -0.00081
 E_band         4.87959414 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960413380016638     
 <SCF>:   QEL    21.894279798373635     
 <SCF>:   QEL    22.985989427718948     
 <SCF>:   QEL    24.062933342773952     
 <SCF>:   QEL    13.017576703780604     
 <SCF>:   QEL    21.942465976803085     
 <SCF>:   QEL    23.032505001380507     
 <SCF>:   QEL    24.112351948533643     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456258

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  4.1175D-05     B =  3.5447D-05
     rms-error for type  2:  V =  3.6182D-05     B =  9.2282D-05
     rms-error for type  3:  V =  2.4037D-05     B =  2.5822D-04
     rms-error for type  4:  V =  3.8404D-05     B =  2.8894D-04
     rms-error for type  5:  V =  4.6562D-05     B =  4.6221D-05
     rms-error for type  6:  V =  9.5261D-06     B =  4.2125D-05
     rms-error for type  7:  V =  7.0216D-06     B =  1.1611D-04
     rms-error for type  8:  V =  3.1286D-05     B =  5.5499D-04
     iter.  87     average:  V =  4.6562D-05     B =  5.5499D-04

     execution time for last iteration        14.161 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  87 ERR 0.466E-04 0.555E-03 EF  0.70087  0.00000 D  27.329 M   0.0242  -0.0008
     ETOT      -3090.30456258    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386294     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616392     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126753     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682631
          Ti     2  22   2  p  3/2     -31.259629     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681044
          Ti     2  22   3  p  3/2      -1.632964     6    18    core     -

          V      3  23   1  s  1/2    -392.026957     2     2    core     -
          V      3  23   2  s  1/2     -42.982258     2     4    core     -
          V      3  23   2  p  1/2     -36.106624
          V      3  23   2  p  3/2     -35.586331     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202454     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736219
          Cr     4  24   2  p  3/2     -40.102628     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771705     2     4    core     -
          Al     5  13   2  p  1/2      -4.015024
          Al     5  13   2  p  3/2      -3.982666     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649958     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162918     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718509
          Ti     6  22   2  p  3/2     -31.295521     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057508     2     2    core     -
          V      7  23   2  s  1/2     -43.013517     2     4    core     -
          V      7  23   2  p  1/2     -36.137787
          V      7  23   2  p  3/2     -35.617498     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221032     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065306     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753609
          Cr     8  24   2  p  3/2     -40.120009     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503339     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472386
          Cr     8  24   3  p  3/2      -2.395594     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630608      -345271.201    -0.997
   1   1s1/2  1/2  -1   2    -109.38628275       345271.220     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045193       -23336.126    -1.000
   1   2s1/2  1/2  -1   3      -6.75042657        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119433        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118434        -1182.131    -0.332
   1   2p1/2 -1/2   1   5      -3.99349438        -6003.882     0.332
   1   2p3/2  1/2  -2   3      -3.96117437         1180.301     0.334
   1   2p1/2  1/2   1   3      -3.99350436         6005.711    -0.334
   1   2p3/2  3/2  -2   3      -3.96116439         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61639722     -1761355.668    -0.992
   2   1s1/2  1/2  -1   2    -355.61638607      1761355.727     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12693838      -154129.087    -0.999
   2   2s1/2  1/2  -1   3     -38.12656812       154131.058     0.999
                                                      1.971    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977745       -25846.358    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967850        -8620.576    -0.332
   2   2p1/2 -1/2   1   5     -31.68258251       -45063.305     0.331
   2   2p3/2  1/2  -2   3     -31.25957959         8610.451     0.333
   2   2p1/2  1/2   1   3     -31.68267956        45073.092    -0.333
   2   2p3/2  3/2  -2   3     -31.25948074        25846.692     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527143       -21218.383    -1.000
   2   3s1/2  1/2  -1   3      -3.36418753        21218.094     1.000
                                                     -0.290     0.000

   2   3p3/2 -3/2  -2  14      -1.63349940        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313684        -1007.703    -0.313
   2   3p1/2 -1/2   1   5      -1.68087005        -5166.665     0.313
   2   3p3/2  1/2  -2   3      -1.63277972          970.582     0.353
   2   3p1/2  1/2   1   3      -1.68122770         5203.854    -0.353
   2   3p3/2  3/2  -2   3      -1.63242779         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.727
                                      (S)             1.740
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000859

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02696446     -2023733.153    -0.991
   3   1s1/2  1/2  -1   2    -392.02694933      2023733.373     0.991
                                                      0.220    -0.000

   3   2s1/2 -1/2  -1   7     -42.98299271      -180153.987    -0.998
   3   2s1/2  1/2  -1   3     -42.98152344       180162.032     0.998
                                                      8.045    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691062       -30275.443    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652353       -10110.951    -0.331
   3   2p1/2 -1/2   1   5     -36.10643484       -52995.302     0.330
   3   2p3/2  1/2  -2   3     -35.58613699        10073.254     0.335
   3   2p1/2  1/2   1   3     -36.10681340        53031.621    -0.334
   3   2p3/2  3/2  -2   3     -35.58575102        30276.804     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93136551       -25386.768    -1.000
   3   3s1/2  1/2  -1   3      -3.92754160        25384.297     1.000
                                                     -2.471     0.000

   3   3p3/2 -3/2  -2  14      -2.01387508        -3598.886    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257517        -1266.752    -0.277
   3   3p1/2 -1/2   1   5      -2.07284458        -6253.548     0.277
   3   3p3/2  1/2  -2   4      -2.01132919         1143.254     0.386
   3   3p1/2  1/2   1   4      -2.07409422         6377.611    -0.386
   3   3p3/2  3/2  -2   3      -2.01013094         3598.307     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.763
                                      (S)             5.795
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001164

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20246791     -2312158.791    -0.990
   4   1s1/2  1/2  -1   2    -430.20244010      2312159.278     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.04942663      -209100.987    -0.998
   4   2s1/2  1/2  -1   3     -48.04661166       209116.590     0.998
                                                     15.602    -0.000

   4   2p3/2 -3/2  -2   9     -40.10373325       -35185.123    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299489       -11763.290    -0.330
   4   2p1/2 -1/2   1   5     -40.73586043       -61849.794     0.329
   4   2p3/2  1/2  -2   3     -40.10225820        11694.688     0.336
   4   2p1/2  1/2   1   3     -40.73658095        61915.722    -0.335
   4   2p3/2  3/2  -2   3     -40.10152319        35187.757     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49104441       -29941.965    -1.000
   4   3s1/2  1/2  -1   3      -4.48442090        29935.296     1.000
                                                     -6.670     0.000

   4   3p3/2 -3/2  -2  14      -2.38402515        -4284.825    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175353        -1541.973    -0.255
   4   3p1/2 -1/2   1   5      -2.45654896        -7447.061     0.255
   4   3p3/2  1/2  -2   4      -2.37961268         1338.875     0.405
   4   3p1/2  1/2   1   4      -2.45869941         7651.658    -0.405
   4   3p3/2  3/2  -2   3      -2.37758234         4283.324     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.377
                                      (S)             9.420
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000797

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520941      -345275.704    -0.997
   5   1s1/2  1/2  -1   2    -109.41521594       345275.726     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170442       -23352.209    -1.000
   5   2s1/2  1/2  -1   2      -6.77170636        23352.239     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266533        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266574        -1182.461    -0.333
   5   2p1/2 -1/2   1   5      -4.01502396        -6011.301     0.333
   5   2p3/2  1/2  -2   3      -3.98266615         1182.537     0.333
   5   2p1/2  1/2   1   3      -4.01502353         6011.218    -0.333
   5   2p3/2  3/2  -2   2      -3.98266657         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64996499     -1761353.516    -0.992
   6   1s1/2  1/2  -1   2    -355.64995108      1761353.579     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16293967      -154128.507    -0.999
   6   2s1/2  1/2  -1   2     -38.16289639       154128.676     0.999
                                                      0.169    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554074       -25845.808    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552740        -8615.957    -0.333
   6   2p1/2 -1/2   1   5     -31.71850204       -45066.277     0.332
   6   2p3/2  1/2  -2   3     -31.29551407         8614.590     0.333
   6   2p1/2  1/2   1   3     -31.71851524        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29550073        25845.834     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338579       -21260.915    -1.000
   6   3s1/2  1/2  -1   3      -3.39324631        21260.994     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938113        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933181         -994.409    -0.331
   6   3p1/2 -1/2   1   5      -1.70756547        -5200.204     0.330
   6   3p3/2  1/2  -2   3      -1.65928259          989.304     0.336
   6   3p1/2  1/2   1   3      -1.70761450         5205.271    -0.336
   6   3p3/2  3/2  -2   3      -1.65923347         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.307
                                      (S)             0.310
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05751258     -2023733.668    -0.991
   7   1s1/2  1/2  -1   2    -392.05750385      2023733.646     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01327708      -180159.444    -0.998
   7   2s1/2  1/2  -1   3     -43.01375743       180156.749     0.998
                                                     -2.695     0.000

   7   2p3/2 -3/2  -2   9     -35.61731122       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743571       -10085.921    -0.333
   7   2p1/2 -1/2   1   5     -36.13784817       -53019.058     0.332
   7   2p3/2  1/2  -2   3     -35.61756027        10098.066     0.332
   7   2p1/2  1/2   1   3     -36.13772632        53007.377    -0.331
   7   2p3/2  3/2  -2   3     -35.61768488        30275.733     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95517133       -25416.917    -1.000
   7   3s1/2  1/2  -1   3      -3.95640265        25417.859     1.000
                                                      0.942    -0.000

   7   3p3/2 -3/2  -2  14      -2.03619952        -3606.269    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659329        -1182.984    -0.350
   7   3p1/2 -1/2   1   5      -2.09857927        -6353.553     0.350
   7   3p3/2  1/2  -2   3      -2.03699214         1222.390     0.316
   7   3p1/2  1/2   1   3      -2.09817896         6313.914    -0.316
   7   3p3/2  3/2  -2   3      -2.03739628         3606.505     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.766
                                      (S)            -1.775
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000223

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22101206     -2312163.345    -0.990
   8   1s1/2  1/2  -1   2    -430.22105192      2312162.025     0.990
                                                     -1.320     0.000

   8   2s1/2 -1/2  -1   7     -48.06126634      -209132.937    -0.998
   8   2s1/2  1/2  -1   3     -48.06934554       209087.968     0.998
                                                    -44.970     0.000

   8   2p3/2 -3/2  -2   9     -40.11684437       -35190.675    -0.998
   8   2p3/2 -1/2  -2   4     -40.11894035       -11632.173    -0.341
   8   2p1/2 -1/2   1   5     -40.75465400       -61976.636     0.340
   8   2p3/2  1/2  -2   3     -40.12104991        11828.629     0.324
   8   2p1/2  1/2   1   3     -40.75259112        61787.890    -0.323
   8   2p3/2  3/2  -2   3     -40.12317332        35183.079     0.998
                                                      0.115     0.000

   8   3s1/2 -1/2  -1  11      -4.49386975       -29944.044    -1.000
   8   3s1/2  1/2  -1   3      -4.51280834        29963.619     1.000
                                                     19.575    -0.000

   8   3p3/2 -3/2  -2  14      -2.38639288        -4285.992    -1.000
   8   3p3/2 -1/2  -2   4      -2.39162614        -1232.310    -0.519
   8   3p1/2 -1/2   1   5      -2.47636940        -7768.039     0.519
   8   3p3/2  1/2  -2   4      -2.39760813         1823.090     0.098
   8   3p1/2  1/2   1   4      -2.47035922         7172.832    -0.098
   8   3p3/2  3/2  -2   3      -2.40479692         4290.420     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.598
                                      (S)           -26.714
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001695


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340594699
                  INT       -0.0340594699     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002380962
                  INT       -0.0002380962     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084460
                  INT        0.0000084460     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122677806
                  INT       -0.0122677806     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022379013
                  INT       -0.0022379013     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001066191
                  INT       -0.0001066191     RAT   1.0000000000
 IT   3  charge   DNS        0.0100553147
                  INT        0.0100553147     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052704523
                  INT       -0.0052704523     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000882644
                  INT        0.0000882644     RAT   1.0000000000
 IT   4  charge   DNS        0.0164306798
                  INT        0.0164306798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045437954
                  INT       -0.0045437954     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000168252
                  INT       -0.0000168252     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338659721
                  INT       -0.0338659721     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004016441
                  INT       -0.0004016441     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019064
                  INT        0.0000019064     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560774565
                  INT       -0.0560774565     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013283928
                  INT       -0.0013283928     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067569
                  INT        0.0000067569     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556827930
                  INT       -0.0556827930     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003769434
                  INT       -0.0003769434     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001293449
                  INT       -0.0001293449     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441305652
                  INT       -0.0441305652     RAT   1.0000000000
 IT   8  spin     DNS        0.0068897887
                  INT        0.0068897887     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007076837
                  INT       -0.0007076837     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989569
 <SCF>:     TOTDOSEF    27.3294522145  TOTDOSEFX   27.3294522145

 <CHRDNS>:  TOTNOS       8.9999989569  DQ          -0.0000010431
 <CHRDNS>:  TOTDOS      27.3294522145  TOTDOSX     27.3294522145


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000104 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.70087017


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.95 s      0.01
  p    1.3751   1.5323    0.0369  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0578   0.0011  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0126   0.0008  -0.00022  0.00002   -0.01
 sum   3.1790   2.9604    0.1101   0.0001  -0.00093 -0.00002    -1.98 v+c   -1.97
 E_band         1.28620801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.54 s      1.74
  p    2.3260   0.6544   -0.0073  -0.0012  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5324   2.6100   -1.0438  -0.0185   0.05662 -0.00035    -0.02 cor    1.73
  f    0.3588   0.0666    0.0119   0.0007  -0.00008  0.00002   -0.01
 sum  20.3465   3.8943   -1.0368  -0.0197   0.05644 -0.00039    -3.63 v+c   -1.90
 E_band         2.23376200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.34 s      5.79
  p    2.1423   0.7211    0.0066  -0.0020   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9975   3.5947   -0.3296  -0.0609   0.01570  0.00087     0.45 cor    5.76
  f    0.3474   0.0633    0.0117   0.0007  -0.00009  0.00002   -0.01
 sum  18.6121   4.9860   -0.3088  -0.0633   0.01564  0.00085    -5.93 v+c   -0.17
 E_band         2.88156641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.39 s      9.42
  p    2.0730   0.7643    0.0122  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6291   4.5968    0.3160  -0.0961  -0.01179  0.00082     0.71 cor    9.38
  f    0.3356   0.0605    0.0114   0.0007  -0.00009  0.00002   -0.01
 sum  16.1619   6.0629    0.3422  -0.0994  -0.01179  0.00080    -7.71 v+c    1.67
 E_band         3.50838533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0127   0.0004  -0.00000 -0.00000     1.41 s      0.05
  p    1.3074   1.5378    0.0353  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7664   0.3787   -0.0119  -0.0021   0.00130 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6136   3.0176    0.0364  -0.0027   0.00085 -0.00000     1.44 v+c    1.50
 E_band         1.25940351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0097  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6883   0.7342    0.0219  -0.0017  -0.00073  0.00001     0.02 ns    -0.00
  d   10.6916   2.5892    0.3615  -0.0029  -0.01748  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0006   0.00006 -0.00001    0.01
 sum  12.9004   3.9425    0.3942  -0.0054  -0.01814  0.00004    -0.77 v+c   -0.46
 E_band         2.15487188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0100   0.0001  -0.00000 -0.00000     0.78 s     -1.78
  p    1.6163   0.7912    0.0246  -0.0012  -0.00073  0.00001     0.02 ns     0.01
  d   15.9078   3.5850    0.6867   0.0192  -0.02508 -0.00070    -0.26 cor   -1.77
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0357   5.0325    0.7221   0.0175  -0.02575 -0.00069     0.54 v+c   -1.23
 E_band         2.79605788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0103   0.0026  -0.00000 -0.00000    15.04 s    -26.71
  p    1.6088   0.8218    0.0225   0.0025  -0.00068 -0.00002    -0.06 ns     0.12
  d   21.5563   4.6089    1.3313   0.2712   0.07634 -0.00432    -2.81 cor  -26.60
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6708   6.1124    1.3651   0.2758   0.07572 -0.00434    12.17 v+c  -14.43
 E_band         3.44802496 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3295   9.0000             0.0242           -0.00081
 E_band         4.87959450 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960413108401594     
 <SCF>:   QEL    21.894279875933872     
 <SCF>:   QEL    22.985990137305127     
 <SCF>:   QEL    24.062932159936125     
 <SCF>:   QEL    13.017576372223939     
 <SCF>:   QEL    21.942466271989883     
 <SCF>:   QEL    23.032505940332413     
 <SCF>:   QEL    24.112351511392827     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456260

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  3.7508D-05     B =  3.4791D-05
     rms-error for type  2:  V =  2.9021D-05     B =  9.0775D-05
     rms-error for type  3:  V =  1.2834D-05     B =  2.5588D-04
     rms-error for type  4:  V =  4.5260D-05     B =  2.8814D-04
     rms-error for type  5:  V =  3.5225D-05     B =  4.6545D-05
     rms-error for type  6:  V =  7.9441D-06     B =  4.2817D-05
     rms-error for type  7:  V =  1.3023D-05     B =  1.1457D-04
     rms-error for type  8:  V =  3.1314D-05     B =  5.5623D-04
     iter.  88     average:  V =  4.5260D-05     B =  5.5623D-04

     execution time for last iteration        14.357 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.453E-04 0.556E-03 EF  0.70087  0.00000 D  27.329 M   0.0242  -0.0008
     ETOT      -3090.30456260    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616400     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126757     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682635
          Ti     2  22   2  p  3/2     -31.259633     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364730     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681044
          Ti     2  22   3  p  3/2      -1.632964     6    18    core     -

          V      3  23   1  s  1/2    -392.026965     2     2    core     -
          V      3  23   2  s  1/2     -42.982261     2     4    core     -
          V      3  23   2  p  1/2     -36.106627
          V      3  23   2  p  3/2     -35.586335     6    10    core     -
          V      3  23   3  s  1/2      -3.929453     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202469     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736226
          Cr     4  24   2  p  3/2     -40.102635     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457503
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415213     2     2    core     -
          Al     5  13   2  s  1/2      -6.771706     2     4    core     -
          Al     5  13   2  p  1/2      -4.015024
          Al     5  13   2  p  3/2      -3.982666     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649963     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162919     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718510
          Ti     6  22   2  p  3/2     -31.295522     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057514     2     2    core     -
          V      7  23   2  s  1/2     -43.013519     2     4    core     -
          V      7  23   2  p  1/2     -36.137789
          V      7  23   2  p  3/2     -35.617500     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221043     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065307     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753611
          Cr     8  24   2  p  3/2     -40.120011     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503336     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472384
          Cr     8  24   3  p  3/2      -2.395592     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630672      -345271.203    -0.997
   1   1s1/2  1/2  -1   2    -109.38628333       345271.222     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045155       -23336.126    -1.000
   1   2s1/2  1/2  -1   3      -6.75042614        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119395        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118394        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99349396        -6003.881     0.332
   1   2p3/2  1/2  -2   3      -3.96117395         1180.299     0.334
   1   2p1/2  1/2   1   3      -3.99350396         6005.714    -0.334
   1   2p3/2  3/2  -2   3      -3.96116395         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61640572     -1761355.675    -0.992
   2   1s1/2  1/2  -1   2    -355.61639456      1761355.734     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694272      -154129.092    -0.999
   2   2s1/2  1/2  -1   3     -38.12657048       154131.073     0.999
                                                      1.982    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978216       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968269        -8620.603    -0.332
   2   2p1/2 -1/2   1   5     -31.68258622       -45063.283     0.331
   2   2p3/2  1/2  -2   3     -31.25958326         8610.425     0.333
   2   2p1/2  1/2   1   3     -31.68268378        45073.122    -0.333
   2   2p3/2  3/2  -2   3     -31.25948388        25846.695     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527467       -21218.386    -1.000
   2   3s1/2  1/2  -1   3      -3.36418493        21218.095     1.000
                                                     -0.291     0.000

   2   3p3/2 -3/2  -2  14      -1.63350260        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313807        -1007.810    -0.313
   2   3p1/2 -1/2   1   5      -1.68086947        -5166.559     0.313
   2   3p3/2  1/2  -2   3      -1.63277902          970.488     0.353
   2   3p1/2  1/2   1   3      -1.68122905         5203.948    -0.353
   2   3p3/2  3/2  -2   3      -1.63242523         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.736
                                      (S)             1.749
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000863

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02697289     -2023733.160    -0.991
   3   1s1/2  1/2  -1   2    -392.02695772      2023733.381     0.991
                                                      0.221    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300012      -180153.974    -0.998
   3   2s1/2  1/2  -1   3     -42.98152225       180162.066     0.998
                                                      8.093    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691773       -30275.441    -0.998
   3   2p3/2 -1/2  -2   3     -35.58652837       -10111.063    -0.331
   3   2p1/2 -1/2   1   5     -36.10643751       -52995.200     0.330
   3   2p3/2  1/2  -2   3     -35.58613958        10073.145     0.335
   3   2p1/2  1/2   1   3     -36.10681828        53031.730    -0.334
   3   2p3/2  3/2  -2   3     -35.58575136        30276.810     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93137630       -25386.777    -1.000
   3   3s1/2  1/2  -1   3      -3.92753004        25384.292     1.000
                                                     -2.486     0.000

   3   3p3/2 -3/2  -2  14      -2.01388564        -3598.888    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257783        -1267.178    -0.277
   3   3p1/2 -1/2   1   5      -2.07284117        -6253.121     0.277
   3   3p3/2  1/2  -2   4      -2.01132460         1142.956     0.386
   3   3p1/2  1/2   1   4      -2.07409809         6377.911    -0.386
   3   3p3/2  3/2  -2   3      -2.01011964         3598.306     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.796
                                      (S)             5.828
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001171

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20248266     -2312158.802    -0.990
   4   1s1/2  1/2  -1   2    -430.20245471      2312159.292     0.990
                                                      0.490    -0.000

   4   2s1/2 -1/2  -1   7     -48.04944009      -209100.962    -0.998
   4   2s1/2  1/2  -1   3     -48.04660904       209116.654     0.998
                                                     15.692    -0.000

   4   2p3/2 -3/2  -2   9     -40.10374607       -35185.120    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300348       -11763.490    -0.330
   4   2p1/2 -1/2   1   5     -40.73586500       -61849.611     0.329
   4   2p3/2  1/2  -2   3     -40.10226260        11694.496     0.336
   4   2p1/2  1/2   1   3     -40.73658963        61915.916    -0.335
   4   2p3/2  3/2  -2   3     -40.10152339        35187.769     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49106299       -29941.988    -1.000
   4   3s1/2  1/2  -1   3      -4.48440181        29935.279     1.000
                                                     -6.709     0.000

   4   3p3/2 -3/2  -2  14      -2.38404323        -4284.830    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175798        -1542.694    -0.255
   4   3p1/2 -1/2   1   5      -2.45654406        -7446.338     0.255
   4   3p3/2  1/2  -2   4      -2.37960505         1338.436     0.405
   4   3p1/2  1/2   1   4      -2.45870665         7652.102    -0.405
   4   3p3/2  3/2  -2   3      -2.37756384         4283.320     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.429
                                      (S)             9.472
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41520987      -345275.705    -0.997
   5   1s1/2  1/2  -1   2    -109.41521649       345275.728     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170493       -23352.209    -1.000
   5   2s1/2  1/2  -1   2      -6.77170693        23352.239     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266575        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266619        -1182.458    -0.333
   5   2p1/2 -1/2   1   5      -4.01502443        -6011.303     0.333
   5   2p3/2  1/2  -2   3      -3.98266662         1182.540     0.333
   5   2p1/2  1/2   1   3      -4.01502397         6011.215    -0.333
   5   2p3/2  3/2  -2   2      -3.98266706         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997029     -1761353.522    -0.992
   6   1s1/2  1/2  -1   2    -355.64995631      1761353.585     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294081      -154128.515    -0.999
   6   2s1/2  1/2  -1   2     -38.16289786       154128.682     0.999
                                                      0.167    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554235       -25845.809    -0.998
   6   2p3/2 -1/2  -2   4     -31.29552909        -8615.954    -0.333
   6   2p1/2 -1/2   1   5     -31.71850383       -45066.284     0.332
   6   2p3/2  1/2  -2   3     -31.29551583         8614.594     0.333
   6   2p1/2  1/2   1   3     -31.71851696        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29550257        25845.836     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338509       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39324654        21260.994     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938048        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933145         -994.393    -0.331
   6   3p1/2 -1/2   1   5      -1.70756540        -5200.220     0.330
   6   3p3/2  1/2  -2   3      -1.65928252          989.319     0.336
   6   3p1/2  1/2   1   3      -1.70761414         5205.256    -0.336
   6   3p3/2  3/2  -2   3      -1.65923369         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.306
                                      (S)             0.309
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05751866     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05750989      2023733.652     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01327633      -180159.466    -0.998
   7   2s1/2  1/2  -1   3     -43.01376151       180156.744     0.998
                                                     -2.722     0.000

   7   2p3/2 -3/2  -2   9     -35.61731149       -30276.195    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743724       -10085.861    -0.333
   7   2p1/2 -1/2   1   5     -36.13785098       -53019.120     0.332
   7   2p3/2  1/2  -2   3     -35.61756305        10098.128     0.332
   7   2p1/2  1/2   1   3     -36.13772790        53007.322    -0.331
   7   2p3/2  3/2  -2   3     -35.61768892        30275.733     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95516462       -25416.913    -1.000
   7   3s1/2  1/2  -1   3      -3.95640838        25417.864     1.000
                                                      0.951    -0.000

   7   3p3/2 -3/2  -2  14      -2.03619298        -3606.268    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659069        -1182.796    -0.351
   7   3p1/2 -1/2   1   5      -2.09858093        -6353.742     0.350
   7   3p3/2  1/2  -2   3      -2.03699358         1222.601     0.316
   7   3p1/2  1/2   1   3      -2.09817656         6313.702    -0.315
   7   3p3/2  3/2  -2   3      -2.03740187         3606.506     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.784
                                      (S)            -1.794
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22102323     -2312163.362    -0.990
   8   1s1/2  1/2  -1   2    -430.22106323      2312162.037     0.990
                                                     -1.325     0.000

   8   2s1/2 -1/2  -1   7     -48.06125267      -209133.041    -0.998
   8   2s1/2  1/2  -1   3     -48.06936180       209087.904     0.998
                                                    -45.136     0.000

   8   2p3/2 -3/2  -2   9     -40.11683509       -35190.693    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893878       -11631.822    -0.341
   8   2p1/2 -1/2   1   5     -40.75466046       -61976.983     0.340
   8   2p3/2  1/2  -2   3     -40.12105615        11829.005     0.324
   8   2p1/2  1/2   1   3     -40.75258994        61787.538    -0.323
   8   2p3/2  3/2  -2   3     -40.12318748        35183.070     0.998
                                                      0.115     0.000

   8   3s1/2 -1/2  -1  11      -4.49383202       -29944.003    -1.000
   8   3s1/2  1/2  -1   3      -4.51284093        29963.650     1.000
                                                     19.647    -0.000

   8   3p3/2 -3/2  -2  14      -2.38635637        -4285.982    -1.000
   8   3p3/2 -1/2  -2   4      -2.39160603        -1231.880    -0.520
   8   3p1/2 -1/2   1   5      -2.47638490        -7768.475     0.520
   8   3p3/2  1/2  -2   4      -2.39760914         1824.937     0.097
   8   3p1/2  1/2   1   4      -2.47035349         7170.974    -0.097
   8   3p3/2  3/2  -2   3      -2.40482878         4290.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.698
                                      (S)           -26.814
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001701


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340588953
                  INT       -0.0340588953     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002389060
                  INT       -0.0002389060     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000084766
                  INT        0.0000084766     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122704388
                  INT       -0.0122704388     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022470728
                  INT       -0.0022470728     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001069330
                  INT       -0.0001069330     RAT   1.0000000000
 IT   3  charge   DNS        0.0100554119
                  INT        0.0100554119     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052930636
                  INT       -0.0052930636     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000887279
                  INT        0.0000887279     RAT   1.0000000000
 IT   4  charge   DNS        0.0164305763
                  INT        0.0164305763     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045622617
                  INT       -0.0045622617     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000169363
                  INT       -0.0000169363     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338657687
                  INT       -0.0338657687     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004031965
                  INT       -0.0004031965     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019207
                  INT        0.0000019207     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560765200
                  INT       -0.0560765200     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013331210
                  INT       -0.0013331210     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000068371
                  INT        0.0000068371     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556804873
                  INT       -0.0556804873     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003757927
                  INT       -0.0003757927     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001299401
                  INT       -0.0001299401     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441217976
                  INT       -0.0441217976     RAT   1.0000000000
 IT   8  spin     DNS        0.0069189226
                  INT        0.0069189226     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007102407
                  INT       -0.0007102407     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999967091
 <SCF>:     TOTDOSEF    27.3297305614  TOTDOSEFX   27.3297305614

 <CHRDNS>:  TOTNOS       8.9999967091  DQ          -0.0000032909
 <CHRDNS>:  TOTDOS      27.3297305614  TOTDOSX     27.3297305614


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000329 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70087029


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.96 s      0.01
  p    1.3751   1.5323    0.0370  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0580   0.0011  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0127   0.0008  -0.00022  0.00002   -0.01
 sum   3.1790   2.9604    0.1106   0.0001  -0.00094 -0.00002    -1.99 v+c   -1.98
 E_band         1.28620911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.55 s      1.75
  p    2.3261   0.6544   -0.0072  -0.0012  -0.00010 -0.00006    -0.06 ns    -0.01
  d   17.5331   2.6100   -1.0482  -0.0186   0.05684 -0.00035    -0.02 cor    1.74
  f    0.3588   0.0666    0.0119   0.0007  -0.00008  0.00002   -0.01
 sum  20.3472   3.8943   -1.0411  -0.0198   0.05666 -0.00039    -3.64 v+c   -1.91
 E_band         2.23376078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0011  -0.00000  0.00000    -6.37 s      5.83
  p    2.1423   0.7211    0.0066  -0.0020   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9980   3.5947   -0.3308  -0.0612   0.01572  0.00088     0.45 cor    5.80
  f    0.3474   0.0633    0.0117   0.0007  -0.00009  0.00002   -0.01
 sum  18.6126   4.9860   -0.3098  -0.0637   0.01566  0.00085    -5.96 v+c   -0.16
 E_band         2.88156692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.43 s      9.47
  p    2.0730   0.7643    0.0123  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6294   4.5968    0.3177  -0.0966  -0.01189  0.00083     0.71 cor    9.43
  f    0.3356   0.0605    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  16.1622   6.0629    0.3441  -0.0999  -0.01189  0.00081    -7.74 v+c    1.69
 E_band         3.50838571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.42 s      0.05
  p    1.3075   1.5378    0.0354  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7664   0.3787   -0.0119  -0.0021   0.00131 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6137   3.0176    0.0366  -0.0027   0.00085 -0.00000     1.45 v+c    1.50
 E_band         1.25940427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6884   0.7342    0.0221  -0.0017  -0.00073  0.00001     0.02 ns    -0.00
  d   10.6918   2.5892    0.3632  -0.0029  -0.01756  0.00003     0.02 cor    0.31
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9006   3.9425    0.3962  -0.0054  -0.01822  0.00004    -0.77 v+c   -0.47
 E_band         2.15487349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0100   0.0001  -0.00000 -0.00000     0.79 s     -1.79
  p    1.6164   0.7912    0.0247  -0.0012  -0.00073  0.00001     0.02 ns     0.01
  d   15.9080   3.5850    0.6900   0.0194  -0.02519 -0.00070    -0.26 cor   -1.78
  f    0.3111   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0360   5.0325    0.7256   0.0177  -0.02586 -0.00070     0.55 v+c   -1.23
 E_band         2.79605945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0103   0.0026  -0.00000 -0.00000    15.10 s    -26.81
  p    1.6088   0.8218    0.0226   0.0025  -0.00068 -0.00002    -0.06 ns     0.12
  d   21.5555   4.6089    1.3366   0.2723   0.07664 -0.00433    -2.82 cor  -26.70
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6701   6.1124    1.3706   0.2769   0.07602 -0.00436    12.22 v+c  -14.48
 E_band         3.44802140 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3297   9.0000             0.0243           -0.00081
 E_band         4.87959558 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412709913330     
 <SCF>:   QEL    21.894278142354803     
 <SCF>:   QEL    22.985989226825058     
 <SCF>:   QEL    24.062933367293162     
 <SCF>:   QEL    13.017575982650751     
 <SCF>:   QEL    21.942467099886535     
 <SCF>:   QEL    23.032505223079557     
 <SCF>:   QEL    24.112351412897908     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  2.4558D-05     B =  3.2973D-05
     rms-error for type  2:  V =  3.9297D-05     B =  8.6521D-05
     rms-error for type  3:  V =  1.6680D-05     B =  2.4936D-04
     rms-error for type  4:  V =  2.1950D-05     B =  2.8593D-04
     rms-error for type  5:  V =  1.8637D-05     B =  4.7470D-05
     rms-error for type  6:  V =  1.1233D-05     B =  4.4810D-05
     rms-error for type  7:  V =  4.9487D-06     B =  1.1032D-04
     rms-error for type  8:  V =  1.9551D-05     B =  5.5960D-04
     iter.  89     average:  V =  3.9297D-05     B =  5.5960D-04

     execution time for last iteration        14.164 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.393E-04 0.560E-03 EF  0.70087  0.00000 D  27.330 M   0.0243  -0.0008
     ETOT      -3090.30456265    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616410     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126760     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682639
          Ti     2  22   2  p  3/2     -31.259638     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364730     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026974     2     2    core     -
          V      3  23   2  s  1/2     -42.982264     2     4    core     -
          V      3  23   2  p  1/2     -36.106631
          V      3  23   2  p  3/2     -35.586338     6    10    core     -
          V      3  23   3  s  1/2      -3.929453     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202484     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736232
          Cr     4  24   2  p  3/2     -40.102641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457503
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771706     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649969     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162921     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718512
          Ti     6  22   2  p  3/2     -31.295524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057521     2     2    core     -
          V      7  23   2  s  1/2     -43.013521     2     4    core     -
          V      7  23   2  p  1/2     -36.137792
          V      7  23   2  p  3/2     -35.617502     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221055     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065307     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753613
          Cr     8  24   2  p  3/2     -40.120013     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503333     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472380
          Cr     8  24   3  p  3/2      -2.395589     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630709      -345271.206    -0.997
   1   1s1/2  1/2  -1   2    -109.38628361       345271.224     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045084       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042534        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119323        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118320        -1182.136    -0.332
   1   2p1/2 -1/2   1   5      -3.99349318        -6003.878     0.332
   1   2p3/2  1/2  -2   3      -3.96117316         1180.296     0.334
   1   2p1/2  1/2   1   3      -3.99350321         6005.717    -0.334
   1   2p3/2  3/2  -2   3      -3.96116314         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61641516     -1761355.682    -0.992
   2   1s1/2  1/2  -1   2    -355.61640398      1761355.741     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694805      -154129.094    -0.999
   2   2s1/2  1/2  -1   3     -38.12657291       154131.092     0.999
                                                      1.998    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978780       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968756        -8620.644    -0.332
   2   2p1/2 -1/2   1   5     -31.68259039       -45063.249     0.331
   2   2p3/2  1/2  -2   3     -31.25958737         8610.387     0.333
   2   2p1/2  1/2   1   3     -31.68268870        45073.164    -0.333
   2   2p3/2  3/2  -2   3     -31.25948722        25846.699     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527954       -21218.389    -1.000
   2   3s1/2  1/2  -1   3      -3.36418127        21218.095     1.000
                                                     -0.294     0.000

   2   3p3/2 -3/2  -2  14      -1.63350743        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314000        -1007.965    -0.313
   2   3p1/2 -1/2   1   5      -1.68086877        -5166.404     0.313
   2   3p3/2  1/2  -2   3      -1.63277815          970.352     0.353
   2   3p1/2  1/2   1   3      -1.68123115         5204.086    -0.353
   2   3p3/2  3/2  -2   3      -1.63242163         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.750
                                      (S)             1.763
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000870

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698173     -2023733.167    -0.991
   3   1s1/2  1/2  -1   2    -392.02696651      2023733.390     0.991
                                                      0.223    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300959      -180153.951    -0.998
   3   2s1/2  1/2  -1   3     -42.98151901       180162.113     0.998
                                                      8.163    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692650       -30275.438    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653380       -10111.227    -0.331
   3   2p1/2 -1/2   1   5     -36.10643971       -52995.047     0.330
   3   2p3/2  1/2  -2   3     -35.58614168        10072.985     0.335
   3   2p1/2  1/2   1   3     -36.10682374        53031.890    -0.334
   3   2p3/2  3/2  -2   3     -35.58575013        30276.819     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139226       -25386.790    -1.000
   3   3s1/2  1/2  -1   3      -3.92751297        25384.282     1.000
                                                     -2.508     0.000

   3   3p3/2 -3/2  -2  14      -2.01390127        -3598.891    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258178        -1267.807    -0.277
   3   3p1/2 -1/2   1   5      -2.07283616        -6252.490     0.276
   3   3p3/2  1/2  -2   4      -2.01131783         1142.517     0.387
   3   3p1/2  1/2   1   4      -2.07410383         6378.353    -0.386
   3   3p3/2  3/2  -2   3      -2.01010296         3598.303     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.845
                                      (S)             5.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001181

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20249807     -2312158.815    -0.990
   4   1s1/2  1/2  -1   2    -430.20246992      2312159.308     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.04945727      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04660230       209116.742     0.998
                                                     15.825    -0.000

   4   2p3/2 -3/2  -2   9     -40.10376187       -35185.114    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301300       -11763.785    -0.330
   4   2p1/2 -1/2   1   5     -40.73586848       -61849.337     0.328
   4   2p3/2  1/2  -2   3     -40.10226586        11694.209     0.336
   4   2p1/2  1/2   1   3     -40.73659923        61916.202    -0.335
   4   2p3/2  3/2  -2   3     -40.10152043        35187.785     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49109038       -29942.019    -1.000
   4   3s1/2  1/2  -1   3      -4.48437315        29935.251     1.000
                                                     -6.768     0.000

   4   3p3/2 -3/2  -2  14      -2.38406990        -4284.837    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176435        -1543.768    -0.254
   4   3p1/2 -1/2   1   5      -2.45653654        -7445.257     0.254
   4   3p3/2  1/2  -2   4      -2.37959345         1337.783     0.406
   4   3p1/2  1/2   1   4      -2.45871719         7652.762    -0.406
   4   3p3/2  3/2  -2   3      -2.37753606         4283.314     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.507
                                      (S)             9.550
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000807

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521028      -345275.707    -0.997
   5   1s1/2  1/2  -1   2    -109.41521701       345275.729     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170539       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170749        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266609        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266657        -1182.455    -0.333
   5   2p1/2 -1/2   1   5      -4.01502485        -6011.307     0.333
   5   2p3/2  1/2  -2   3      -3.98266705         1182.543     0.333
   5   2p1/2  1/2   1   3      -4.01502436         6011.212    -0.333
   5   2p3/2  3/2  -2   2      -3.98266752         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997602     -1761353.528    -0.992
   6   1s1/2  1/2  -1   2    -355.64996194      1761353.591     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294185      -154128.524    -0.999
   6   2s1/2  1/2  -1   2     -38.16289935       154128.688     0.999
                                                      0.164    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554392       -25845.812    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553076        -8615.949    -0.333
   6   2p1/2 -1/2   1   5     -31.71850564       -45066.292     0.332
   6   2p3/2  1/2  -2   3     -31.29551761         8614.600     0.333
   6   2p1/2  1/2   1   3     -31.71851867        45067.615    -0.332
   6   2p3/2  3/2  -2   2     -31.29550445        25845.837     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338407       -21260.913    -1.000
   6   3s1/2  1/2  -1   3      -3.39324679        21260.994     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937953        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933090         -994.373    -0.331
   6   3p1/2 -1/2   1   5      -1.70756524        -5200.240     0.330
   6   3p3/2  1/2  -2   3      -1.65928236          989.340     0.336
   6   3p1/2  1/2   1   3      -1.70761358         5205.235    -0.336
   6   3p3/2  3/2  -2   3      -1.65923392         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.305
                                      (S)             0.307
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752516     -2023733.683    -0.991
   7   1s1/2  1/2  -1   2    -392.05751633      2023733.659     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01327439      -180159.495    -0.998
   7   2s1/2  1/2  -1   3     -43.01376671       180156.733     0.998
                                                     -2.762     0.000

   7   2p3/2 -3/2  -2   9     -35.61731085       -30276.201    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743846       -10085.771    -0.333
   7   2p1/2 -1/2   1   5     -36.13785409       -53019.211     0.332
   7   2p3/2  1/2  -2   3     -35.61756613        10098.220     0.332
   7   2p1/2  1/2   1   3     -36.13772919        53007.238    -0.331
   7   2p3/2  3/2  -2   3     -35.61769387        30275.731     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95515476       -25416.906    -1.000
   7   3s1/2  1/2  -1   3      -3.95641694        25417.871     1.000
                                                      0.964    -0.000

   7   3p3/2 -3/2  -2  14      -2.03618338        -3606.266    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658692        -1182.517    -0.351
   7   3p1/2 -1/2   1   5      -2.09858347        -6354.023     0.351
   7   3p3/2  1/2  -2   3      -2.03699580         1222.914     0.315
   7   3p1/2  1/2   1   3      -2.09817310         6313.388    -0.315
   7   3p3/2  3/2  -2   3      -2.03741023         3606.508     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.811
                                      (S)            -1.821
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000230

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22103498     -2312163.382    -0.990
   8   1s1/2  1/2  -1   2    -430.22107519      2312162.050     0.990
                                                     -1.332     0.000

   8   2s1/2 -1/2  -1   7     -48.06123056      -209133.190    -0.998
   8   2s1/2  1/2  -1   3     -48.06938486       209087.802     0.998
                                                    -45.388     0.000

   8   2p3/2 -3/2  -2   9     -40.11681919       -35190.720    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893452       -11631.291    -0.341
   8   2p1/2 -1/2   1   5     -40.75466828       -61977.504     0.340
   8   2p3/2  1/2  -2   3     -40.12106369        11829.573     0.324
   8   2p1/2  1/2   1   3     -40.75258623        61787.004    -0.323
   8   2p3/2  3/2  -2   3     -40.12320696        35183.054     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.49377519       -29943.941    -1.000
   8   3s1/2  1/2  -1   3      -4.51289025        29963.696     1.000
                                                     19.755    -0.000

   8   3p3/2 -3/2  -2  14      -2.38630133        -4285.968    -1.000
   8   3p3/2 -1/2  -2   4      -2.39157571        -1231.234    -0.521
   8   3p1/2 -1/2   1   5      -2.47640839        -7769.129     0.521
   8   3p3/2  1/2  -2   4      -2.39761067         1827.730     0.096
   8   3p1/2  1/2   1   4      -2.47034498         7168.166    -0.096
   8   3p3/2  3/2  -2   3      -2.40487694         4290.437     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.848
                                      (S)           -26.965
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001709


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340580602
                  INT       -0.0340580602     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002401290
                  INT       -0.0002401290     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085228
                  INT        0.0000085228     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122742763
                  INT       -0.0122742763     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022608278
                  INT       -0.0022608278     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001074120
                  INT       -0.0001074120     RAT   1.0000000000
 IT   3  charge   DNS        0.0100554982
                  INT        0.0100554982     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053269634
                  INT       -0.0053269634     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000894183
                  INT        0.0000894183     RAT   1.0000000000
 IT   4  charge   DNS        0.0164302650
                  INT        0.0164302650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045900158
                  INT       -0.0045900158     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000171012
                  INT       -0.0000171012     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338654819
                  INT       -0.0338654819     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004055322
                  INT       -0.0004055322     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019417
                  INT        0.0000019417     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560751821
                  INT       -0.0560751821     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013402582
                  INT       -0.0013402582     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069539
                  INT        0.0000069539     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556770758
                  INT       -0.0556770758     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003741816
                  INT       -0.0003741816     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001308339
                  INT       -0.0001308339     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441086669
                  INT       -0.0441086669     RAT   1.0000000000
 IT   8  spin     DNS        0.0069626790
                  INT        0.0069626790     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007140941
                  INT       -0.0007140941     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999963040
 <SCF>:     TOTDOSEF    27.3301307356  TOTDOSEFX   27.3301307356

 <CHRDNS>:  TOTNOS       8.9999963040  DQ          -0.0000036960
 <CHRDNS>:  TOTDOS      27.3301307356  TOTDOSX     27.3301307356


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000370 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.70087042


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.97 s      0.00
  p    1.3752   1.5323    0.0373  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0584   0.0012  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0128   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1113   0.0001  -0.00094 -0.00002    -2.00 v+c   -1.99
 E_band         1.28621065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.58 s      1.76
  p    2.3262   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5341   2.6100   -1.0548  -0.0187   0.05718 -0.00036    -0.02 cor    1.75
  f    0.3588   0.0666    0.0120   0.0007  -0.00008  0.00002   -0.01
 sum  20.3483   3.8943   -1.0475  -0.0199   0.05700 -0.00039    -3.66 v+c   -1.92
 E_band         2.23375972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.42 s      5.88
  p    2.1424   0.7211    0.0068  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9987   3.5947   -0.3324  -0.0616   0.01575  0.00089     0.46 cor    5.85
  f    0.3474   0.0633    0.0118   0.0007  -0.00009  0.00002   -0.01
 sum  18.6134   4.9860   -0.3113  -0.0641   0.01570  0.00086    -6.00 v+c   -0.15
 E_band         2.88156799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.50 s      9.55
  p    2.0731   0.7643    0.0125  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6298   4.5968    0.3203  -0.0974  -0.01204  0.00083     0.72 cor    9.51
  f    0.3356   0.0605    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  16.1627   6.0629    0.3470  -0.1006  -0.01204  0.00081    -7.80 v+c    1.71
 E_band         3.50838417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.43 s      0.05
  p    1.3075   1.5378    0.0357  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0120  -0.0021   0.00133 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6138   3.0176    0.0369  -0.0027   0.00086 -0.00000     1.46 v+c    1.52
 E_band         1.25940530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6884   0.7342    0.0223  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6921   2.5892    0.3658  -0.0029  -0.01767  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9010   3.9425    0.3991  -0.0054  -0.01834  0.00004    -0.77 v+c   -0.47
 E_band         2.15487567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0101   0.0001  -0.00000 -0.00000     0.81 s     -1.82
  p    1.6164   0.7912    0.0249  -0.0012  -0.00073  0.00001     0.02 ns     0.01
  d   15.9083   3.5850    0.6949   0.0196  -0.02535 -0.00071    -0.27 cor   -1.81
  f    0.3111   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0364   5.0325    0.7308   0.0179  -0.02602 -0.00071     0.56 v+c   -1.25
 E_band         2.79606338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.19 s    -26.97
  p    1.6089   0.8218    0.0228   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5543   4.6089    1.3444   0.2738   0.07708 -0.00436    -2.84 cor  -26.85
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6690   6.1124    1.3787   0.2785   0.07646 -0.00438    12.29 v+c  -14.56
 E_band         3.44801583 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3301   9.0000             0.0244           -0.00081
 E_band         4.87959697 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412049281048     
 <SCF>:   QEL    21.894277110017324     
 <SCF>:   QEL    22.985988816605001     
 <SCF>:   QEL    24.062931705220393     
 <SCF>:   QEL    13.017575359752415     
 <SCF>:   QEL    21.942468124707808     
 <SCF>:   QEL    23.032507272476479     
 <SCF>:   QEL    24.112350730058854     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456272

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.2183D-05     B =  3.0557D-05
     rms-error for type  2:  V =  2.9230D-05     B =  8.0823D-05
     rms-error for type  3:  V =  6.7625D-06     B =  2.4020D-04
     rms-error for type  4:  V =  1.8912D-05     B =  2.8255D-04
     rms-error for type  5:  V =  1.2901D-05     B =  4.8636D-05
     rms-error for type  6:  V =  6.9099D-06     B =  4.7659D-05
     rms-error for type  7:  V =  3.0312D-06     B =  1.0414D-04
     rms-error for type  8:  V =  2.2037D-05     B =  5.6483D-04
     iter.  90     average:  V =  2.9230D-05     B =  5.6483D-04

     execution time for last iteration        14.341 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.292E-04 0.565E-03 EF  0.70087  0.00000 D  27.330 M   0.0244  -0.0008
     ETOT      -3090.30456272    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616410     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126761     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682640
          Ti     2  22   2  p  3/2     -31.259638     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026973     2     2    core     -
          V      3  23   2  s  1/2     -42.982264     2     4    core     -
          V      3  23   2  p  1/2     -36.106631
          V      3  23   2  p  3/2     -35.586338     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202483     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048029     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736231
          Cr     4  24   2  p  3/2     -40.102640     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771706     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649969     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162920     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718512
          Ti     6  22   2  p  3/2     -31.295524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057520     2     2    core     -
          V      7  23   2  s  1/2     -43.013520     2     4    core     -
          V      7  23   2  p  1/2     -36.137791
          V      7  23   2  p  3/2     -35.617502     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221054     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065306     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753611
          Cr     8  24   2  p  3/2     -40.120011     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503331     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472379
          Cr     8  24   3  p  3/2      -2.395587     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630668      -345271.206    -0.997
   1   1s1/2  1/2  -1   2    -109.38628316       345271.224     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045049       -23336.126    -1.000
   1   2s1/2  1/2  -1   3      -6.75042495        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119287        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118282        -1182.138    -0.332
   1   2p1/2 -1/2   1   5      -3.99349278        -6003.876     0.332
   1   2p3/2  1/2  -2   3      -3.96117277         1180.295     0.334
   1   2p1/2  1/2   1   3      -3.99350283         6005.718    -0.334
   1   2p3/2  3/2  -2   3      -3.96116273         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61641513     -1761355.682    -0.992
   2   1s1/2  1/2  -1   2    -355.61640394      1761355.741     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694870      -154129.091    -0.999
   2   2s1/2  1/2  -1   3     -38.12657254       154131.094     0.999
                                                      2.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978832       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968782        -8620.657    -0.332
   2   2p1/2 -1/2   1   5     -31.68259037       -45063.236     0.331
   2   2p3/2  1/2  -2   3     -31.25958735         8610.373     0.333
   2   2p1/2  1/2   1   3     -31.68268895        45073.177    -0.333
   2   2p3/2  3/2  -2   3     -31.25948694        25846.699     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36528129       -21218.389    -1.000
   2   3s1/2  1/2  -1   3      -3.36418005        21218.094     1.000
                                                     -0.294     0.000

   2   3p3/2 -3/2  -2  14      -1.63350917        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314073        -1008.019    -0.313
   2   3p1/2 -1/2   1   5      -1.68086858        -5166.350     0.313
   2   3p3/2  1/2  -2   3      -1.63277790          970.305     0.353
   2   3p1/2  1/2   1   3      -1.68123195         5204.133    -0.353
   2   3p3/2  3/2  -2   3      -1.63242044         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.754
                                      (S)             1.768
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000872

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698104     -2023733.167    -0.991
   3   1s1/2  1/2  -1   2    -392.02696579      2023733.390     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301139      -180153.938    -0.998
   3   2s1/2  1/2  -1   3     -42.98151621       180162.126     0.998
                                                      8.188    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692779       -30275.436    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653387       -10111.287    -0.331
   3   2p1/2 -1/2   1   5     -36.10643860       -52994.989     0.330
   3   2p3/2  1/2  -2   3     -35.58614055        10072.926     0.335
   3   2p1/2  1/2   1   3     -36.10682381        53031.947    -0.334
   3   2p3/2  3/2  -2   3     -35.58574780        30276.821     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139801       -25386.793    -1.000
   3   3s1/2  1/2  -1   3      -3.92750675        25384.277     1.000
                                                     -2.516     0.000

   3   3p3/2 -3/2  -2  14      -2.01390690        -3598.892    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258318        -1268.035    -0.276
   3   3p1/2 -1/2   1   5      -2.07283433        -6252.260     0.276
   3   3p3/2  1/2  -2   4      -2.01131536         1142.358     0.387
   3   3p1/2  1/2   1   4      -2.07410588         6378.513    -0.386
   3   3p3/2  3/2  -2   3      -2.01009690         3598.302     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.863
                                      (S)             5.896
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20249714     -2312158.814    -0.990
   4   1s1/2  1/2  -1   2    -430.20246892      2312159.309     0.990
                                                      0.495    -0.000

   4   2s1/2 -1/2  -1   7     -48.04946093      -209100.893    -0.998
   4   2s1/2  1/2  -1   3     -48.04659711       209116.766     0.998
                                                     15.874    -0.000

   4   2p3/2 -3/2  -2   9     -40.10376456       -35185.110    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301336       -11763.894    -0.330
   4   2p1/2 -1/2   1   5     -40.73586657       -61849.232     0.328
   4   2p3/2  1/2  -2   3     -40.10226390        11694.103     0.336
   4   2p1/2  1/2   1   3     -40.73659958        61916.304    -0.335
   4   2p3/2  3/2  -2   3     -40.10151616        35187.789     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49110048       -29942.028    -1.000
   4   3s1/2  1/2  -1   3      -4.48436245        29935.239     1.000
                                                     -6.790     0.000

   4   3p3/2 -3/2  -2  14      -2.38407974        -4284.839    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176666        -1544.167    -0.254
   4   3p1/2 -1/2   1   5      -2.45653369        -7444.855     0.254
   4   3p3/2  1/2  -2   4      -2.37958909         1337.541     0.406
   4   3p1/2  1/2   1   4      -2.45872104         7653.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37752570         4283.311     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.536
                                      (S)             9.580
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000810

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521022      -345275.707    -0.997
   5   1s1/2  1/2  -1   2    -109.41521699       345275.730     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170532       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170746        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266602        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266651        -1182.454    -0.333
   5   2p1/2 -1/2   1   5      -4.01502480        -6011.308     0.333
   5   2p3/2  1/2  -2   3      -3.98266700         1182.544     0.333
   5   2p1/2  1/2   1   3      -4.01502429         6011.211    -0.333
   5   2p3/2  3/2  -2   2      -3.98266749         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997584     -1761353.529    -0.992
   6   1s1/2  1/2  -1   2    -355.64996172      1761353.591     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294155      -154128.524    -0.999
   6   2s1/2  1/2  -1   2     -38.16289917       154128.687     0.999
                                                      0.163    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554364       -25845.812    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553051        -8615.948    -0.333
   6   2p1/2 -1/2   1   5     -31.71850541       -45066.293     0.332
   6   2p3/2  1/2  -2   3     -31.29551738         8614.602     0.333
   6   2p1/2  1/2   1   3     -31.71851841        45067.614    -0.332
   6   2p3/2  3/2  -2   2     -31.29550425        25845.837     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338374       -21260.913    -1.000
   6   3s1/2  1/2  -1   3      -3.39324678        21260.994     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937922        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933069         -994.367    -0.331
   6   3p1/2 -1/2   1   5      -1.70756513        -5200.246     0.330
   6   3p3/2  1/2  -2   3      -1.65928225          989.345     0.336
   6   3p1/2  1/2   1   3      -1.70761337         5205.230    -0.336
   6   3p3/2  3/2  -2   3      -1.65923391         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.307
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000261

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752463     -2023733.683    -0.991
   7   1s1/2  1/2  -1   2    -392.05751578      2023733.659     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01327258      -180159.502    -0.998
   7   2s1/2  1/2  -1   3     -43.01376749       180156.726     0.998
                                                     -2.776     0.000

   7   2p3/2 -3/2  -2   9     -35.61730932       -30276.202    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743760       -10085.738    -0.333
   7   2p1/2 -1/2   1   5     -36.13785390       -53019.243     0.332
   7   2p3/2  1/2  -2   3     -35.61756595        10098.253     0.332
   7   2p1/2  1/2   1   3     -36.13772834        53007.206    -0.331
   7   2p3/2  3/2  -2   3     -35.61769436        30275.730     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95515109       -25416.903    -1.000
   7   3s1/2  1/2  -1   3      -3.95641995        25417.872     1.000
                                                      0.969    -0.000

   7   3p3/2 -3/2  -2  14      -2.03617982        -3606.265    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658547        -1182.416    -0.351
   7   3p1/2 -1/2   1   5      -2.09858431        -6354.124     0.351
   7   3p3/2  1/2  -2   3      -2.03699652         1223.027     0.315
   7   3p1/2  1/2   1   3      -2.09817176         6313.273    -0.315
   7   3p3/2  3/2  -2   3      -2.03741318         3606.508     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.821
                                      (S)            -1.831
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22103381     -2312163.384    -0.990
   8   1s1/2  1/2  -1   2    -430.22107411      2312162.050     0.990
                                                     -1.335     0.000

   8   2s1/2 -1/2  -1   7     -48.06122015      -209133.240    -0.998
   8   2s1/2  1/2  -1   3     -48.06939202       209087.754     0.998
                                                    -45.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11681075       -35190.729    -0.998
   8   2p3/2 -1/2  -2   4     -40.11893061       -11631.084    -0.341
   8   2p1/2 -1/2   1   5     -40.75466902       -61977.703     0.340
   8   2p3/2  1/2  -2   3     -40.12106436        11829.793     0.324
   8   2p1/2  1/2   1   3     -40.75258249        61786.793    -0.323
   8   2p3/2  3/2  -2   3     -40.12321228        35183.046     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.49375316       -29943.917    -1.000
   8   3s1/2  1/2  -1   3      -4.51290943        29963.714     1.000
                                                     19.797    -0.000

   8   3p3/2 -3/2  -2  14      -2.38627997        -4285.963    -1.000
   8   3p3/2 -1/2  -2   4      -2.39156392        -1230.984    -0.521
   8   3p1/2 -1/2   1   5      -2.47641753        -7769.382     0.521
   8   3p3/2  1/2  -2   4      -2.39761124         1828.815     0.095
   8   3p1/2  1/2   1   4      -2.47034169         7167.074    -0.095
   8   3p3/2  3/2  -2   3      -2.40489564         4290.441     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.906
                                      (S)           -27.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001713


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340577798
                  INT       -0.0340577798     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002406062
                  INT       -0.0002406062     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085407
                  INT        0.0000085407     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122755717
                  INT       -0.0122755717     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022660565
                  INT       -0.0022660565     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001076055
                  INT       -0.0001076055     RAT   1.0000000000
 IT   3  charge   DNS        0.0100555253
                  INT        0.0100555253     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053398502
                  INT       -0.0053398502     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000896745
                  INT        0.0000896745     RAT   1.0000000000
 IT   4  charge   DNS        0.0164300173
                  INT        0.0164300173     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046006369
                  INT       -0.0046006369     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000171630
                  INT       -0.0000171630     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338653951
                  INT       -0.0338653951     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004064308
                  INT       -0.0004064308     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019494
                  INT        0.0000019494     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560747571
                  INT       -0.0560747571     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013430304
                  INT       -0.0013430304     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069942
                  INT        0.0000069942     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556759221
                  INT       -0.0556759221     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003737227
                  INT       -0.0003737227     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001311746
                  INT       -0.0001311746     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441038416
                  INT       -0.0441038416     RAT   1.0000000000
 IT   8  spin     DNS        0.0069793781
                  INT        0.0069793781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007155856
                  INT       -0.0007155856     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993807
 <SCF>:     TOTDOSEF    27.3302458941  TOTDOSEFX   27.3302458941

 <CHRDNS>:  TOTNOS       8.9999993807  DQ          -0.0000006193
 <CHRDNS>:  TOTDOS      27.3302458941  TOTDOSX     27.3302458941


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000062 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70087044


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.98 s      0.00
  p    1.3752   1.5323    0.0374  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0586   0.0012  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0128   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1116   0.0001  -0.00094 -0.00002    -2.00 v+c   -2.00
 E_band         1.28621118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.58 s      1.77
  p    2.3262   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5344   2.6100   -1.0573  -0.0188   0.05731 -0.00036    -0.02 cor    1.75
  f    0.3588   0.0666    0.0121   0.0007  -0.00008  0.00002   -0.01
 sum  20.3487   3.8943   -1.0500  -0.0200   0.05713 -0.00039    -3.67 v+c   -1.92
 E_band         2.23375967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.43 s      5.90
  p    2.1425   0.7211    0.0068  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9989   3.5947   -0.3331  -0.0618   0.01577  0.00089     0.46 cor    5.86
  f    0.3474   0.0633    0.0119   0.0007  -0.00009  0.00002   -0.01
 sum  18.6136   4.9860   -0.3119  -0.0643   0.01571  0.00086    -6.01 v+c   -0.15
 E_band         2.88156870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.52 s      9.58
  p    2.0731   0.7643    0.0125  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6299   4.5968    0.3213  -0.0976  -0.01209  0.00084     0.72 cor    9.54
  f    0.3356   0.0605    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  16.1628   6.0629    0.3480  -0.1009  -0.01209  0.00082    -7.82 v+c    1.72
 E_band         3.50838415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.44 s      0.05
  p    1.3075   1.5378    0.0358  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0120  -0.0021   0.00133 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6138   3.0176    0.0370  -0.0027   0.00087 -0.00000     1.47 v+c    1.52
 E_band         1.25940569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6885   0.7342    0.0224  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6922   2.5892    0.3668  -0.0029  -0.01772  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9011   3.9425    0.4001  -0.0054  -0.01839  0.00004    -0.77 v+c   -0.47
 E_band         2.15487643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0101   0.0001  -0.00000 -0.00000     0.82 s     -1.83
  p    1.6165   0.7912    0.0250  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9084   3.5850    0.6968   0.0197  -0.02541 -0.00071    -0.27 cor   -1.82
  f    0.3111   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0365   5.0325    0.7328   0.0180  -0.02608 -0.00071     0.57 v+c   -1.25
 E_band         2.79606450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.22 s    -27.02
  p    1.6089   0.8218    0.0229   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5539   4.6089    1.3474   0.2744   0.07725 -0.00437    -2.85 cor  -26.91
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6686   6.1123    1.3818   0.2791   0.07663 -0.00439    12.32 v+c  -14.59
 E_band         3.44801235 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3302   9.0000             0.0244           -0.00082
 E_band         4.87959726 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960411869082556     
 <SCF>:   QEL    21.894277404216176     
 <SCF>:   QEL    22.985989306845916     
 <SCF>:   QEL    24.062932341623899     
 <SCF>:   QEL    13.017575490059265     
 <SCF>:   QEL    21.942468654910645     
 <SCF>:   QEL    23.032507796943044     
 <SCF>:   QEL    24.112348074746077     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456276

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  3.6133D-06     B =  2.9946D-05
     rms-error for type  2:  V =  2.2976D-05     B =  7.9463D-05
     rms-error for type  3:  V =  1.6264D-06     B =  2.3747D-04
     rms-error for type  4:  V =  8.9440D-06     B =  2.8117D-04
     rms-error for type  5:  V =  1.1951D-05     B =  4.8800D-05
     rms-error for type  6:  V =  1.3395D-05     B =  4.8430D-05
     rms-error for type  7:  V =  8.1933D-06     B =  1.0201D-04
     rms-error for type  8:  V =  2.1462D-05     B =  5.6699D-04
     iter.  91     average:  V =  2.2976D-05     B =  5.6699D-04

     execution time for last iteration        14.155 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.230E-04 0.567E-03 EF  0.70087  0.00000 D  27.330 M   0.0244  -0.0008
     ETOT      -3090.30456276    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750437     2     4    core     -
          Al     1  13   2  p  1/2      -3.993497
          Al     1  13   2  p  3/2      -3.961177     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616414     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126762     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682642
          Ti     2  22   2  p  3/2     -31.259640     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026977     2     2    core     -
          V      3  23   2  s  1/2     -42.982265     2     4    core     -
          V      3  23   2  p  1/2     -36.106632
          V      3  23   2  p  3/2     -35.586339     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202490     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736234
          Cr     4  24   2  p  3/2     -40.102643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649971     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162921     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718513
          Ti     6  22   2  p  3/2     -31.295525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.057523     2     2    core     -
          V      7  23   2  s  1/2     -43.013521     2     4    core     -
          V      7  23   2  p  1/2     -36.137792
          V      7  23   2  p  3/2     -35.617503     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221059     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065305     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753611
          Cr     8  24   2  p  3/2     -40.120011     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472377
          Cr     8  24   3  p  3/2      -2.395585     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630692      -345271.207    -0.997
   1   1s1/2  1/2  -1   2    -109.38628334       345271.225     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045021       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042461        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119258        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118251        -1182.139    -0.332
   1   2p1/2 -1/2   1   5      -3.99349246        -6003.875     0.332
   1   2p3/2  1/2  -2   3      -3.96117244         1180.293     0.334
   1   2p1/2  1/2   1   3      -3.99350253         6005.720    -0.334
   1   2p3/2  3/2  -2   3      -3.96116238         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61641955     -1761355.685    -0.992
   2   1s1/2  1/2  -1   2    -355.61640835      1761355.745     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695140      -154129.092    -0.999
   2   2s1/2  1/2  -1   3     -38.12657354       154131.104     0.999
                                                      2.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979113       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969017        -8620.681    -0.332
   2   2p1/2 -1/2   1   5     -31.68259231       -45063.215     0.331
   2   2p3/2  1/2  -2   3     -31.25958926         8610.350     0.333
   2   2p1/2  1/2   1   3     -31.68269132        45073.201    -0.333
   2   2p3/2  3/2  -2   3     -31.25948840        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36528413       -21218.390    -1.000
   2   3s1/2  1/2  -1   3      -3.36417790        21218.094     1.000
                                                     -0.296     0.000

   2   3p3/2 -3/2  -2  14      -1.63351197        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314185        -1008.110    -0.313
   2   3p1/2 -1/2   1   5      -1.68086816        -5166.259     0.313
   2   3p3/2  1/2  -2   3      -1.63277738          970.225     0.353
   2   3p1/2  1/2   1   3      -1.68123317         5204.213    -0.353
   2   3p3/2  3/2  -2   3      -1.63241833         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.762
                                      (S)             1.776
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000876

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698503     -2023733.170    -0.991
   3   1s1/2  1/2  -1   2    -392.02696975      2023733.394     0.991
                                                      0.225    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301647      -180153.922    -0.998
   3   2s1/2  1/2  -1   3     -42.98151379       180162.152     0.998
                                                      8.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693237       -30275.433    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653649       -10111.384    -0.331
   3   2p1/2 -1/2   1   5     -36.10643930       -52994.899     0.330
   3   2p3/2  1/2  -2   3     -35.58614119        10072.831     0.335
   3   2p1/2  1/2   1   3     -36.10682644        53032.040    -0.334
   3   2p3/2  3/2  -2   3     -35.58574648        30276.825     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93140740       -25386.801    -1.000
   3   3s1/2  1/2  -1   3      -3.92749665        25384.271     1.000
                                                     -2.529     0.000

   3   3p3/2 -3/2  -2  14      -2.01391610        -3598.894    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258548        -1268.408    -0.276
   3   3p1/2 -1/2   1   5      -2.07283135        -6251.887     0.276
   3   3p3/2  1/2  -2   4      -2.01131134         1142.099     0.387
   3   3p1/2  1/2   1   4      -2.07410925         6378.773    -0.387
   3   3p3/2  3/2  -2   3      -2.01008704         3598.301     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.892
                                      (S)             5.925
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001190

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20250420     -2312158.819    -0.990
   4   1s1/2  1/2  -1   2    -430.20247586      2312159.317     0.990
                                                      0.498    -0.000

   4   2s1/2 -1/2  -1   7     -48.04947034      -209100.863    -0.998
   4   2s1/2  1/2  -1   3     -48.04659228       209116.816     0.998
                                                     15.953    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377299       -35185.105    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301805       -11764.070    -0.330
   4   2p1/2 -1/2   1   5     -40.73586766       -61849.068     0.328
   4   2p3/2  1/2  -2   3     -40.10226487        11693.932     0.336
   4   2p1/2  1/2   1   3     -40.73660432        61916.473    -0.335
   4   2p3/2  3/2  -2   3     -40.10151343        35187.798     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49111675       -29942.047    -1.000
   4   3s1/2  1/2  -1   3      -4.48434536        29935.222     1.000
                                                     -6.824     0.000

   4   3p3/2 -3/2  -2  14      -2.38409558        -4284.843    -1.000
   4   3p3/2 -1/2  -2   4      -2.38177041        -1544.808    -0.254
   4   3p1/2 -1/2   1   5      -2.45652919        -7444.211     0.253
   4   3p3/2  1/2  -2   4      -2.37958214         1337.154     0.406
   4   3p1/2  1/2   1   4      -2.45872729         7653.397    -0.406
   4   3p3/2  3/2  -2   3      -2.37750913         4283.307     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.583
                                      (S)             9.626
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000814

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521052      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521735       345275.730     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170563       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170782        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266627        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266678        -1182.452    -0.333
   5   2p1/2 -1/2   1   5      -4.01502510        -6011.310     0.333
   5   2p3/2  1/2  -2   3      -3.98266729         1182.546     0.333
   5   2p1/2  1/2   1   3      -4.01502457         6011.209    -0.333
   5   2p3/2  3/2  -2   2      -3.98266780         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997839     -1761353.531    -0.992
   6   1s1/2  1/2  -1   2    -355.64996421      1761353.595     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294187      -154128.529    -0.999
   6   2s1/2  1/2  -1   2     -38.16289973       154128.690     0.999
                                                      0.161    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554421       -25845.813    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553114        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71850611       -45066.297     0.332
   6   2p3/2  1/2  -2   3     -31.29551807         8614.605     0.333
   6   2p1/2  1/2   1   3     -31.71851906        45067.613    -0.332
   6   2p3/2  3/2  -2   2     -31.29550500        25845.838     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338310       -21260.912    -1.000
   6   3s1/2  1/2  -1   3      -3.39324682        21260.994     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937862        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933030         -994.356    -0.331
   6   3p1/2 -1/2   1   5      -1.70756495        -5200.257     0.330
   6   3p3/2  1/2  -2   3      -1.65928207          989.356     0.336
   6   3p1/2  1/2   1   3      -1.70761298         5205.219    -0.336
   6   3p3/2  3/2  -2   3      -1.65923394         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000262

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752752     -2023733.686    -0.991
   7   1s1/2  1/2  -1   2    -392.05751863      2023733.662     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01327106      -180159.518    -0.998
   7   2s1/2  1/2  -1   3     -43.01377019       180156.719     0.998
                                                     -2.800     0.000

   7   2p3/2 -3/2  -2   9     -35.61730852       -30276.205    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743790       -10085.685    -0.333
   7   2p1/2 -1/2   1   5     -36.13785530       -53019.296     0.332
   7   2p3/2  1/2  -2   3     -35.61756734        10098.307     0.332
   7   2p1/2  1/2   1   3     -36.13772867        53007.156    -0.331
   7   2p3/2  3/2  -2   3     -35.61769685        30275.729     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95514521       -25416.899    -1.000
   7   3s1/2  1/2  -1   3      -3.95642493        25417.876     1.000
                                                      0.977    -0.000

   7   3p3/2 -3/2  -2  14      -2.03617410        -3606.264    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658318        -1182.252    -0.351
   7   3p1/2 -1/2   1   5      -2.09858574        -6354.289     0.351
   7   3p3/2  1/2  -2   3      -2.03699775         1223.212     0.315
   7   3p1/2  1/2   1   3      -2.09816966         6313.088    -0.315
   7   3p3/2  3/2  -2   3      -2.03741804         3606.509     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.837
                                      (S)            -1.846
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22103846     -2312163.394    -0.990
   8   1s1/2  1/2  -1   2    -430.22107888      2312162.055     0.990
                                                     -1.339     0.000

   8   2s1/2 -1/2  -1   7     -48.06120577      -209133.327    -0.998
   8   2s1/2  1/2  -1   3     -48.06940504       209087.689     0.998
                                                    -45.638     0.000

   8   2p3/2 -3/2  -2   9     -40.11679996       -35190.744    -0.998
   8   2p3/2 -1/2  -2   4     -40.11892688       -11630.761    -0.341
   8   2p1/2 -1/2   1   5     -40.75467261       -61978.018     0.340
   8   2p3/2  1/2  -2   3     -40.12106778        11830.136     0.324
   8   2p1/2  1/2   1   3     -40.75257908        61786.467    -0.323
   8   2p3/2  3/2  -2   3     -40.12322295        35183.036     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49371864       -29943.879    -1.000
   8   3s1/2  1/2  -1   3      -4.51293926        29963.742     1.000
                                                     19.863    -0.000

   8   3p3/2 -3/2  -2  14      -2.38624653        -4285.954    -1.000
   8   3p3/2 -1/2  -2   4      -2.39154543        -1230.596    -0.522
   8   3p1/2 -1/2   1   5      -2.47643173        -7769.775     0.522
   8   3p3/2  1/2  -2   4      -2.39761204         1830.513     0.095
   8   3p1/2  1/2   1   4      -2.47033651         7165.367    -0.094
   8   3p3/2  3/2  -2   3      -2.40492476         4290.447     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.997
                                      (S)           -27.115
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001718


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340572539
                  INT       -0.0340572539     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002413515
                  INT       -0.0002413515     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085685
                  INT        0.0000085685     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122780221
                  INT       -0.0122780221     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022742673
                  INT       -0.0022742673     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001079030
                  INT       -0.0001079030     RAT   1.0000000000
 IT   3  charge   DNS        0.0100555887
                  INT        0.0100555887     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053602132
                  INT       -0.0053602132     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000900858
                  INT        0.0000900858     RAT   1.0000000000
 IT   4  charge   DNS        0.0164299262
                  INT        0.0164299262     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046173682
                  INT       -0.0046173682     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000172610
                  INT       -0.0000172610     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652110
                  INT       -0.0338652110     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004078398
                  INT       -0.0004078398     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019618
                  INT        0.0000019618     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560738919
                  INT       -0.0560738919     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013473609
                  INT       -0.0013473609     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070629
                  INT        0.0000070629     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556737725
                  INT       -0.0556737725     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003728644
                  INT       -0.0003728644     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001317095
                  INT       -0.0001317095     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440957771
                  INT       -0.0440957771     RAT   1.0000000000
 IT   8  spin     DNS        0.0070056862
                  INT        0.0070056862     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007179094
                  INT       -0.0007179094     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999973938
 <SCF>:     TOTDOSEF    27.3305122642  TOTDOSEFX   27.3305122642

 <CHRDNS>:  TOTNOS       8.9999973938  DQ          -0.0000026062
 <CHRDNS>:  TOTDOS      27.3305122642  TOTDOSX     27.3305122642


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000261 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.70087054


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.98 s      0.00
  p    1.3752   1.5323    0.0375  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0588   0.0012  -0.00131 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0129   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1120   0.0001  -0.00095 -0.00002    -2.01 v+c   -2.00
 E_band         1.28621228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.60 s      1.78
  p    2.3263   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5350   2.6100   -1.0613  -0.0188   0.05752 -0.00036    -0.02 cor    1.76
  f    0.3588   0.0666    0.0121   0.0007  -0.00008  0.00002   -0.01
 sum  20.3494   3.8943   -1.0539  -0.0200   0.05733 -0.00039    -3.69 v+c   -1.92
 E_band         2.23375895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.46 s      5.92
  p    2.1425   0.7211    0.0069  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9993   3.5947   -0.3341  -0.0621   0.01579  0.00089     0.46 cor    5.89
  f    0.3474   0.0633    0.0119   0.0007  -0.00009  0.00002   -0.01
 sum  18.6141   4.9860   -0.3128  -0.0646   0.01574  0.00087    -6.04 v+c   -0.15
 E_band         2.88156951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.56 s      9.63
  p    2.0732   0.7643    0.0126  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6302   4.5968    0.3228  -0.0981  -0.01218  0.00084     0.73 cor    9.58
  f    0.3356   0.0605    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  16.1631   6.0629    0.3497  -0.1014  -0.01218  0.00082    -7.85 v+c    1.73
 E_band         3.50838346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.44 s      0.05
  p    1.3075   1.5378    0.0359  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0120  -0.0022   0.00134 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6139   3.0176    0.0372  -0.0027   0.00087 -0.00000     1.48 v+c    1.53
 E_band         1.25940648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6885   0.7342    0.0225  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6923   2.5892    0.3684  -0.0029  -0.01778  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9013   3.9425    0.4019  -0.0054  -0.01846  0.00004    -0.77 v+c   -0.47
 E_band         2.15487757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0102   0.0001  -0.00000 -0.00000     0.83 s     -1.85
  p    1.6165   0.7912    0.0251  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9086   3.5850    0.6997   0.0199  -0.02550 -0.00071    -0.27 cor   -1.84
  f    0.3111   0.0663    0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.0368   5.0325    0.7359   0.0182  -0.02617 -0.00071     0.58 v+c   -1.26
 E_band         2.79606669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.27 s    -27.11
  p    1.6089   0.8218    0.0230   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5531   4.6089    1.3521   0.2754   0.07752 -0.00438    -2.86 cor  -27.00
  f    0.2986   0.0633    0.0011  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6679   6.1123    1.3867   0.2800   0.07690 -0.00441    12.36 v+c  -14.64
 E_band         3.44800880 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3305   9.0000             0.0245           -0.00082
 E_band         4.87959810 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412023343562     
 <SCF>:   QEL    21.894276572597899     
 <SCF>:   QEL    22.985989187140916     
 <SCF>:   QEL    24.062931493672796     
 <SCF>:   QEL    13.017575765746443     
 <SCF>:   QEL    21.942468930467665     
 <SCF>:   QEL    23.032508679245389     
 <SCF>:   QEL    24.112347323043092     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456280

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.1848D-06     B =  2.8693D-05
     rms-error for type  2:  V =  2.3206D-05     B =  7.6473D-05
     rms-error for type  3:  V =  2.6787D-06     B =  2.3241D-04
     rms-error for type  4:  V =  1.0531D-05     B =  2.7915D-04
     rms-error for type  5:  V =  1.7468D-05     B =  4.9379D-05
     rms-error for type  6:  V =  9.8266D-06     B =  5.0040D-05
     rms-error for type  7:  V =  1.0968D-05     B =  9.8462D-05
     rms-error for type  8:  V =  1.8171D-05     B =  5.7016D-04
     iter.  92     average:  V =  2.3206D-05     B =  5.7016D-04

     execution time for last iteration        14.157 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.232E-04 0.570E-03 EF  0.70087  0.00000 D  27.331 M   0.0245  -0.0008
     ETOT      -3090.30456280    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750437     2     4    core     -
          Al     1  13   2  p  1/2      -3.993497
          Al     1  13   2  p  3/2      -3.961177     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616414     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126763     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682642
          Ti     2  22   2  p  3/2     -31.259640     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026978     2     2    core     -
          V      3  23   2  s  1/2     -42.982265     2     4    core     -
          V      3  23   2  p  1/2     -36.106632
          V      3  23   2  p  3/2     -35.586339     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012001     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202491     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736234
          Cr     4  24   2  p  3/2     -40.102643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649971     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162921     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718513
          Ti     6  22   2  p  3/2     -31.295525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.057523     2     2    core     -
          V      7  23   2  s  1/2     -43.013521     2     4    core     -
          V      7  23   2  p  1/2     -36.137792
          V      7  23   2  p  3/2     -35.617503     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221059     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065305     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753611
          Cr     8  24   2  p  3/2     -40.120011     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503328     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472376
          Cr     8  24   3  p  3/2      -2.395585     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630693      -345271.207    -0.997
   1   1s1/2  1/2  -1   2    -109.38628334       345271.225     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045016       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042455        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119253        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118245        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99349240        -6003.874     0.332
   1   2p3/2  1/2  -2   3      -3.96117238         1180.292     0.334
   1   2p1/2  1/2   1   3      -3.99350247         6005.721    -0.334
   1   2p3/2  3/2  -2   3      -3.96116232         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61642001     -1761355.685    -0.992
   2   1s1/2  1/2  -1   2    -355.61640880      1761355.745     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695181      -154129.091    -0.999
   2   2s1/2  1/2  -1   3     -38.12657358       154131.105     0.999
                                                      2.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979153       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969047        -8620.686    -0.332
   2   2p1/2 -1/2   1   5     -31.68259251       -45063.211     0.331
   2   2p3/2  1/2  -2   3     -31.25958946         8610.345     0.333
   2   2p1/2  1/2   1   3     -31.68269162        45073.206    -0.333
   2   2p3/2  3/2  -2   3     -31.25948849        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36528477       -21218.391    -1.000
   2   3s1/2  1/2  -1   3      -3.36417743        21218.094     1.000
                                                     -0.296     0.000

   2   3p3/2 -3/2  -2  14      -1.63351261        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314211        -1008.131    -0.313
   2   3p1/2 -1/2   1   5      -1.68086808        -5166.239     0.313
   2   3p3/2  1/2  -2   3      -1.63277728          970.207     0.353
   2   3p1/2  1/2   1   3      -1.68123345         5204.231    -0.353
   2   3p3/2  3/2  -2   3      -1.63241787         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.764
                                      (S)             1.778
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000877

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698533     -2023733.170    -0.991
   3   1s1/2  1/2  -1   2    -392.02697005      2023733.395     0.991
                                                      0.225    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301737      -180153.918    -0.998
   3   2s1/2  1/2  -1   3     -42.98151298       180162.157     0.998
                                                      8.239    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693312       -30275.433    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653678       -10111.406    -0.331
   3   2p1/2 -1/2   1   5     -36.10643916       -52994.878     0.330
   3   2p3/2  1/2  -2   3     -35.58614104        10072.810     0.335
   3   2p1/2  1/2   1   3     -36.10682674        53032.062    -0.334
   3   2p3/2  3/2  -2   3     -35.58574588        30276.826     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93140953       -25386.802    -1.000
   3   3s1/2  1/2  -1   3      -3.92749435        25384.270     1.000
                                                     -2.532     0.000

   3   3p3/2 -3/2  -2  14      -2.01391819        -3598.894    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258600        -1268.492    -0.276
   3   3p1/2 -1/2   1   5      -2.07283067        -6251.802     0.276
   3   3p3/2  1/2  -2   4      -2.01131041         1142.041     0.387
   3   3p1/2  1/2   1   4      -2.07411001         6378.832    -0.387
   3   3p3/2  3/2  -2   3      -2.01008479         3598.300     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.899
                                      (S)             5.932
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001191

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20250481     -2312158.819    -0.990
   4   1s1/2  1/2  -1   2    -430.20247644      2312159.318     0.990
                                                      0.498    -0.000

   4   2s1/2 -1/2  -1   7     -48.04947211      -209100.855    -0.998
   4   2s1/2  1/2  -1   3     -48.04659077       209116.826     0.998
                                                     15.971    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377446       -35185.104    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301866       -11764.111    -0.330
   4   2p1/2 -1/2   1   5     -40.73586744       -61849.029     0.328
   4   2p3/2  1/2  -2   3     -40.10226462        11693.892     0.336
   4   2p1/2  1/2   1   3     -40.73660493        61916.511    -0.335
   4   2p3/2  3/2  -2   3     -40.10151233        35187.800     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49112051       -29942.050    -1.000
   4   3s1/2  1/2  -1   3      -4.48434141        29935.218     1.000
                                                     -6.832     0.000

   4   3p3/2 -3/2  -2  14      -2.38409924        -4284.844    -1.000
   4   3p3/2 -1/2  -2   4      -2.38177127        -1544.956    -0.254
   4   3p1/2 -1/2   1   5      -2.45652815        -7444.062     0.253
   4   3p3/2  1/2  -2   4      -2.37958053         1337.065     0.406
   4   3p1/2  1/2   1   4      -2.45872873         7653.487    -0.406
   4   3p3/2  3/2  -2   3      -2.37750530         4283.306     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.593
                                      (S)             9.637
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000814

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521056      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521741       345275.731     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170567       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170787        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266630        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266682        -1182.451    -0.333
   5   2p1/2 -1/2   1   5      -4.01502514        -6011.310     0.333
   5   2p3/2  1/2  -2   3      -3.98266733         1182.547     0.333
   5   2p1/2  1/2   1   3      -4.01502460         6011.208    -0.333
   5   2p3/2  3/2  -2   2      -3.98266785         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997860     -1761353.532    -0.992
   6   1s1/2  1/2  -1   2    -355.64996440      1761353.595     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294183      -154128.529    -0.999
   6   2s1/2  1/2  -1   2     -38.16289974       154128.690     0.999
                                                      0.161    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554420       -25845.813    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553114        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71850613       -45066.298     0.332
   6   2p3/2  1/2  -2   3     -31.29551808         8614.605     0.333
   6   2p1/2  1/2   1   3     -31.71851907        45067.612    -0.332
   6   2p3/2  3/2  -2   2     -31.29550502        25845.838     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338296       -21260.912    -1.000
   6   3s1/2  1/2  -1   3      -3.39324680        21260.994     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937849        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933020         -994.355    -0.331
   6   3p1/2 -1/2   1   5      -1.70756489        -5200.259     0.330
   6   3p3/2  1/2  -2   3      -1.65928201          989.357     0.336
   6   3p1/2  1/2   1   3      -1.70761288         5205.217    -0.336
   6   3p3/2  3/2  -2   3      -1.65923392         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000262

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752772     -2023733.687    -0.991
   7   1s1/2  1/2  -1   2    -392.05751883      2023733.663     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01327055      -180159.522    -0.998
   7   2s1/2  1/2  -1   3     -43.01377063       180156.717     0.998
                                                     -2.805     0.000

   7   2p3/2 -3/2  -2   9     -35.61730813       -30276.205    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743777       -10085.673    -0.333
   7   2p1/2 -1/2   1   5     -36.13785542       -53019.308     0.332
   7   2p3/2  1/2  -2   3     -35.61756746        10098.319     0.332
   7   2p1/2  1/2   1   3     -36.13772854        53007.145    -0.331
   7   2p3/2  3/2  -2   3     -35.61769722        30275.729     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95514386       -25416.898    -1.000
   7   3s1/2  1/2  -1   3      -3.95642604        25417.877     1.000
                                                      0.979    -0.000

   7   3p3/2 -3/2  -2  14      -2.03617278        -3606.264    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658264        -1182.215    -0.351
   7   3p1/2 -1/2   1   5      -2.09858605        -6354.327     0.351
   7   3p3/2  1/2  -2   3      -2.03699802         1223.254     0.315
   7   3p1/2  1/2   1   3      -2.09816916         6313.046    -0.315
   7   3p3/2  3/2  -2   3      -2.03741913         3606.509     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.840
                                      (S)            -1.850
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22103853     -2312163.396    -0.990
   8   1s1/2  1/2  -1   2    -430.22107898      2312162.056     0.990
                                                     -1.340     0.000

   8   2s1/2 -1/2  -1   7     -48.06120198      -209133.346    -0.998
   8   2s1/2  1/2  -1   3     -48.06940777       209087.672     0.998
                                                    -45.674     0.000

   8   2p3/2 -3/2  -2   9     -40.11679695       -35190.747    -0.998
   8   2p3/2 -1/2  -2   4     -40.11892555       -11630.684    -0.341
   8   2p1/2 -1/2   1   5     -40.75467301       -61978.092     0.340
   8   2p3/2  1/2  -2   3     -40.12106815        11830.218     0.324
   8   2p1/2  1/2   1   3     -40.75257782        61786.389    -0.323
   8   2p3/2  3/2  -2   3     -40.12322505        35183.033     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49371042       -29943.870    -1.000
   8   3s1/2  1/2  -1   3      -4.51294635        29963.748     1.000
                                                     19.878    -0.000

   8   3p3/2 -3/2  -2  14      -2.38623857        -4285.952    -1.000
   8   3p3/2 -1/2  -2   4      -2.39154102        -1230.504    -0.522
   8   3p1/2 -1/2   1   5      -2.47643511        -7769.869     0.522
   8   3p3/2  1/2  -2   4      -2.39761222         1830.917     0.094
   8   3p1/2  1/2   1   4      -2.47033527         7164.960    -0.094
   8   3p3/2  3/2  -2   3      -2.40493168         4290.449     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.018
                                      (S)           -27.137
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001720


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340571633
                  INT       -0.0340571633     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002415281
                  INT       -0.0002415281     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085751
                  INT        0.0000085751     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122784734
                  INT       -0.0122784734     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022762224
                  INT       -0.0022762224     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001079740
                  INT       -0.0001079740     RAT   1.0000000000
 IT   3  charge   DNS        0.0100555790
                  INT        0.0100555790     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053650001
                  INT       -0.0053650001     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000901810
                  INT        0.0000901810     RAT   1.0000000000
 IT   4  charge   DNS        0.0164297868
                  INT        0.0164297868     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046213122
                  INT       -0.0046213122     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000172836
                  INT       -0.0000172836     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338651877
                  INT       -0.0338651877     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004081738
                  INT       -0.0004081738     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019646
                  INT        0.0000019646     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560737647
                  INT       -0.0560737647     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013483896
                  INT       -0.0013483896     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070775
                  INT        0.0000070775     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556733870
                  INT       -0.0556733870     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003726939
                  INT       -0.0003726939     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001318364
                  INT       -0.0001318364     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440940089
                  INT       -0.0440940089     RAT   1.0000000000
 IT   8  spin     DNS        0.0070118987
                  INT        0.0070118987     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007184639
                  INT       -0.0007184639     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993677
 <SCF>:     TOTDOSEF    27.3305467140  TOTDOSEFX   27.3305467140

 <CHRDNS>:  TOTNOS       8.9999993677  DQ          -0.0000006323
 <CHRDNS>:  TOTDOS      27.3305467140  TOTDOSX     27.3305467140


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000063 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70087056


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.98 s      0.00
  p    1.3752   1.5323    0.0376  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0588   0.0012  -0.00131 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0129   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1121   0.0001  -0.00095 -0.00002    -2.01 v+c   -2.01
 E_band         1.28621255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.60 s      1.78
  p    2.3263   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5351   2.6100   -1.0622  -0.0189   0.05756 -0.00036    -0.02 cor    1.76
  f    0.3588   0.0666    0.0121   0.0007  -0.00008  0.00002   -0.01
 sum  20.3495   3.8943   -1.0548  -0.0201   0.05738 -0.00039    -3.69 v+c   -1.92
 E_band         2.23375891 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.47 s      5.93
  p    2.1425   0.7211    0.0069  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9994   3.5947   -0.3344  -0.0621   0.01580  0.00089     0.46 cor    5.90
  f    0.3474   0.0633    0.0119   0.0007  -0.00009  0.00002   -0.01
 sum  18.6142   4.9860   -0.3130  -0.0647   0.01574  0.00087    -6.05 v+c   -0.15
 E_band         2.88156973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.56 s      9.64
  p    2.0732   0.7643    0.0126  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6302   4.5968    0.3232  -0.0982  -0.01220  0.00084     0.73 cor    9.59
  f    0.3356   0.0605    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  16.1632   6.0629    0.3501  -0.1015  -0.01220  0.00082    -7.86 v+c    1.73
 E_band         3.50838343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.45 s      0.05
  p    1.3075   1.5378    0.0360  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7666   0.3787   -0.0120  -0.0022   0.00134 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6139   3.0176    0.0372  -0.0027   0.00088 -0.00000     1.48 v+c    1.53
 E_band         1.25940668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6885   0.7342    0.0225  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6924   2.5892    0.3687  -0.0029  -0.01780  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9014   3.9425    0.4023  -0.0054  -0.01847  0.00004    -0.77 v+c   -0.47
 E_band         2.15487780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0102   0.0001  -0.00000 -0.00000     0.83 s     -1.85
  p    1.6165   0.7912    0.0251  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9087   3.5850    0.7004   0.0199  -0.02552 -0.00071    -0.27 cor   -1.84
  f    0.3111   0.0663    0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.0368   5.0325    0.7367   0.0182  -0.02620 -0.00071     0.58 v+c   -1.26
 E_band         2.79606710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.29 s    -27.14
  p    1.6089   0.8218    0.0230   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5530   4.6089    1.3532   0.2756   0.07759 -0.00438    -2.86 cor  -27.02
  f    0.2986   0.0633    0.0011  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6678   6.1123    1.3878   0.2803   0.07696 -0.00441    12.37 v+c  -14.65
 E_band         3.44800778 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3305   9.0000             0.0245           -0.00082
 E_band         4.87959826 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412160567696     
 <SCF>:   QEL    21.894276567165420     
 <SCF>:   QEL    22.985989180960452     
 <SCF>:   QEL    24.062931513931165     
 <SCF>:   QEL    13.017575943081994     
 <SCF>:   QEL    21.942468967274369     
 <SCF>:   QEL    23.032508734435289     
 <SCF>:   QEL    24.112346851519742     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456282

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.1233D-06     B =  2.8464D-05
     rms-error for type  2:  V =  2.2359D-05     B =  7.5955D-05
     rms-error for type  3:  V =  2.5055D-06     B =  2.3141D-04
     rms-error for type  4:  V =  9.7951D-06     B =  2.7866D-04
     rms-error for type  5:  V =  1.5610D-05     B =  4.9460D-05
     rms-error for type  6:  V =  9.9536D-06     B =  5.0346D-05
     rms-error for type  7:  V =  1.1072D-05     B =  9.7685D-05
     rms-error for type  8:  V =  1.8209D-05     B =  5.7093D-04
     iter.  93     average:  V =  2.2359D-05     B =  5.7093D-04

     execution time for last iteration        14.168 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.224E-04 0.571E-03 EF  0.70087  0.00000 D  27.331 M   0.0245  -0.0008
     ETOT      -3090.30456282    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750437     2     4    core     -
          Al     1  13   2  p  1/2      -3.993497
          Al     1  13   2  p  3/2      -3.961177     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616415     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126763     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682642
          Ti     2  22   2  p  3/2     -31.259640     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026978     2     2    core     -
          V      3  23   2  s  1/2     -42.982265     2     4    core     -
          V      3  23   2  p  1/2     -36.106632
          V      3  23   2  p  3/2     -35.586340     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012001     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202491     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736234
          Cr     4  24   2  p  3/2     -40.102643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649972     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162921     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718513
          Ti     6  22   2  p  3/2     -31.295525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.057523     2     2    core     -
          V      7  23   2  s  1/2     -43.013521     2     4    core     -
          V      7  23   2  p  1/2     -36.137792
          V      7  23   2  p  3/2     -35.617503     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221059     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065304     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753611
          Cr     8  24   2  p  3/2     -40.120011     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503328     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472376
          Cr     8  24   3  p  3/2      -2.395585     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630693      -345271.207    -0.997
   1   1s1/2  1/2  -1   2    -109.38628334       345271.225     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045015       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042453        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119252        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118244        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99349238        -6003.874     0.332
   1   2p3/2  1/2  -2   3      -3.96117237         1180.292     0.334
   1   2p1/2  1/2   1   3      -3.99350246         6005.721    -0.334
   1   2p3/2  3/2  -2   3      -3.96116230         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61642012     -1761355.686    -0.992
   2   1s1/2  1/2  -1   2    -355.61640891      1761355.745     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695191      -154129.091    -0.999
   2   2s1/2  1/2  -1   3     -38.12657358       154131.106     0.999
                                                      2.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979162       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969054        -8620.687    -0.332
   2   2p1/2 -1/2   1   5     -31.68259255       -45063.209     0.331
   2   2p3/2  1/2  -2   3     -31.25958950         8610.344     0.333
   2   2p1/2  1/2   1   3     -31.68269169        45073.207    -0.333
   2   2p3/2  3/2  -2   3     -31.25948851        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36528493       -21218.391    -1.000
   2   3s1/2  1/2  -1   3      -3.36417731        21218.094     1.000
                                                     -0.296     0.000

   2   3p3/2 -3/2  -2  14      -1.63351277        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314217        -1008.136    -0.313
   2   3p1/2 -1/2   1   5      -1.68086806        -5166.234     0.313
   2   3p3/2  1/2  -2   3      -1.63277725          970.203     0.353
   2   3p1/2  1/2   1   3      -1.68123352         5204.236    -0.353
   2   3p3/2  3/2  -2   3      -1.63241775         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.764
                                      (S)             1.778
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000877

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698540     -2023733.170    -0.991
   3   1s1/2  1/2  -1   2    -392.02697011      2023733.395     0.991
                                                      0.225    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301760      -180153.917    -0.998
   3   2s1/2  1/2  -1   3     -42.98151277       180162.158     0.998
                                                      8.241    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693331       -30275.432    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653686       -10111.411    -0.331
   3   2p1/2 -1/2   1   5     -36.10643912       -52994.872     0.330
   3   2p3/2  1/2  -2   3     -35.58614100        10072.804     0.335
   3   2p1/2  1/2   1   3     -36.10682681        53032.067    -0.334
   3   2p3/2  3/2  -2   3     -35.58574573        30276.827     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93141008       -25386.802    -1.000
   3   3s1/2  1/2  -1   3      -3.92749375        25384.269     1.000
                                                     -2.533     0.000

   3   3p3/2 -3/2  -2  14      -2.01391873        -3598.894    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258613        -1268.514    -0.276
   3   3p1/2 -1/2   1   5      -2.07283049        -6251.780     0.276
   3   3p3/2  1/2  -2   4      -2.01131018         1142.026     0.387
   3   3p1/2  1/2   1   4      -2.07411020         6378.848    -0.387
   3   3p3/2  3/2  -2   3      -2.01008420         3598.300     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.901
                                      (S)             5.933
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001192

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20250495     -2312158.820    -0.990
   4   1s1/2  1/2  -1   2    -430.20247658      2312159.318     0.990
                                                      0.498    -0.000

   4   2s1/2 -1/2  -1   7     -48.04947257      -209100.853    -0.998
   4   2s1/2  1/2  -1   3     -48.04659038       209116.829     0.998
                                                     15.976    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377484       -35185.103    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301882       -11764.121    -0.330
   4   2p1/2 -1/2   1   5     -40.73586737       -61849.019     0.328
   4   2p3/2  1/2  -2   3     -40.10226455        11693.882     0.336
   4   2p1/2  1/2   1   3     -40.73660508        61916.521    -0.335
   4   2p3/2  3/2  -2   3     -40.10151204        35187.800     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49112148       -29942.051    -1.000
   4   3s1/2  1/2  -1   3      -4.48434039        29935.217     1.000
                                                     -6.835     0.000

   4   3p3/2 -3/2  -2  14      -2.38410019        -4284.844    -1.000
   4   3p3/2 -1/2  -2   4      -2.38177150        -1544.994    -0.253
   4   3p1/2 -1/2   1   5      -2.45652788        -7444.023     0.253
   4   3p3/2  1/2  -2   4      -2.37958011         1337.042     0.406
   4   3p1/2  1/2   1   4      -2.45872910         7653.511    -0.406
   4   3p3/2  3/2  -2   3      -2.37750431         4283.306     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.596
                                      (S)             9.640
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000815

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521056      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521742       345275.731     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170568       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170788        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266631        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266682        -1182.451    -0.333
   5   2p1/2 -1/2   1   5      -4.01502515        -6011.310     0.333
   5   2p3/2  1/2  -2   3      -3.98266734         1182.547     0.333
   5   2p1/2  1/2   1   3      -4.01502461         6011.208    -0.333
   5   2p3/2  3/2  -2   2      -3.98266786         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997865     -1761353.532    -0.992
   6   1s1/2  1/2  -1   2    -355.64996445      1761353.595     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294182      -154128.529    -0.999
   6   2s1/2  1/2  -1   2     -38.16289974       154128.690     0.999
                                                      0.161    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554420       -25845.813    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553114        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71850613       -45066.298     0.332
   6   2p3/2  1/2  -2   3     -31.29551808         8614.606     0.333
   6   2p1/2  1/2   1   3     -31.71851907        45067.612    -0.332
   6   2p3/2  3/2  -2   2     -31.29550502        25845.838     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338292       -21260.912    -1.000
   6   3s1/2  1/2  -1   3      -3.39324679        21260.994     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937846        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933018         -994.354    -0.331
   6   3p1/2 -1/2   1   5      -1.70756487        -5200.259     0.330
   6   3p3/2  1/2  -2   3      -1.65928200          989.358     0.336
   6   3p1/2  1/2   1   3      -1.70761286         5205.216    -0.336
   6   3p3/2  3/2  -2   3      -1.65923391         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000262

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752777     -2023733.687    -0.991
   7   1s1/2  1/2  -1   2    -392.05751888      2023733.663     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01327042      -180159.522    -0.998
   7   2s1/2  1/2  -1   3     -43.01377075       180156.716     0.998
                                                     -2.806     0.000

   7   2p3/2 -3/2  -2   9     -35.61730804       -30276.206    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743773       -10085.670    -0.333
   7   2p1/2 -1/2   1   5     -36.13785545       -53019.311     0.332
   7   2p3/2  1/2  -2   3     -35.61756749        10098.322     0.332
   7   2p1/2  1/2   1   3     -36.13772851        53007.142    -0.331
   7   2p3/2  3/2  -2   3     -35.61769731        30275.729     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95514351       -25416.898    -1.000
   7   3s1/2  1/2  -1   3      -3.95642633        25417.877     1.000
                                                      0.979    -0.000

   7   3p3/2 -3/2  -2  14      -2.03617244        -3606.264    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658250        -1182.205    -0.351
   7   3p1/2 -1/2   1   5      -2.09858613        -6354.336     0.351
   7   3p3/2  1/2  -2   3      -2.03699808         1223.264     0.315
   7   3p1/2  1/2   1   3      -2.09816903         6313.035    -0.315
   7   3p3/2  3/2  -2   3      -2.03741941         3606.509     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.841
                                      (S)            -1.851
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22103852     -2312163.396    -0.990
   8   1s1/2  1/2  -1   2    -430.22107898      2312162.056     0.990
                                                     -1.341     0.000

   8   2s1/2 -1/2  -1   7     -48.06120098      -209133.351    -0.998
   8   2s1/2  1/2  -1   3     -48.06940848       209087.667     0.998
                                                    -45.684     0.000

   8   2p3/2 -3/2  -2   9     -40.11679615       -35190.748    -0.998
   8   2p3/2 -1/2  -2   4     -40.11892519       -11630.664    -0.342
   8   2p1/2 -1/2   1   5     -40.75467310       -61978.112     0.340
   8   2p3/2  1/2  -2   3     -40.12106824        11830.240     0.324
   8   2p1/2  1/2   1   3     -40.75257747        61786.369    -0.323
   8   2p3/2  3/2  -2   3     -40.12322558        35183.032     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49370827       -29943.868    -1.000
   8   3s1/2  1/2  -1   3      -4.51294821        29963.750     1.000
                                                     19.882    -0.000

   8   3p3/2 -3/2  -2  14      -2.38623648        -4285.952    -1.000
   8   3p3/2 -1/2  -2   4      -2.39153987        -1230.480    -0.522
   8   3p1/2 -1/2   1   5      -2.47643599        -7769.893     0.522
   8   3p3/2  1/2  -2   4      -2.39761226         1831.023     0.094
   8   3p1/2  1/2   1   4      -2.47033495         7164.854    -0.094
   8   3p3/2  3/2  -2   3      -2.40493349         4290.449     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.024
                                      (S)           -27.142
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001720


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340571393
                  INT       -0.0340571393     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002415743
                  INT       -0.0002415743     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085769
                  INT        0.0000085769     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122785953
                  INT       -0.0122785953     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022767300
                  INT       -0.0022767300     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001079928
                  INT       -0.0001079928     RAT   1.0000000000
 IT   3  charge   DNS        0.0100555759
                  INT        0.0100555759     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053662456
                  INT       -0.0053662456     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000902057
                  INT        0.0000902057     RAT   1.0000000000
 IT   4  charge   DNS        0.0164297520
                  INT        0.0164297520     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046223401
                  INT       -0.0046223401     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000172894
                  INT       -0.0000172894     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338651814
                  INT       -0.0338651814     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004082608
                  INT       -0.0004082608     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019654
                  INT        0.0000019654     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560737306
                  INT       -0.0560737306     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013486585
                  INT       -0.0013486585     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070813
                  INT        0.0000070813     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556732848
                  INT       -0.0556732848     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003726528
                  INT       -0.0003726528     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001318693
                  INT       -0.0001318693     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440935448
                  INT       -0.0440935448     RAT   1.0000000000
 IT   8  spin     DNS        0.0070135161
                  INT        0.0070135161     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007186086
                  INT       -0.0007186086     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998451
 <SCF>:     TOTDOSEF    27.3305563942  TOTDOSEFX   27.3305563942

 <CHRDNS>:  TOTNOS       8.9999998451  DQ          -0.0000001549
 <CHRDNS>:  TOTDOS      27.3305563942  TOTDOSX     27.3305563942


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000015 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70087057


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.98 s      0.00
  p    1.3752   1.5323    0.0376  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0588   0.0012  -0.00131 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0129   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1121   0.0001  -0.00095 -0.00002    -2.01 v+c   -2.01
 E_band         1.28621262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.60 s      1.78
  p    2.3263   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5352   2.6100   -1.0624  -0.0189   0.05758 -0.00036    -0.02 cor    1.76
  f    0.3588   0.0666    0.0121   0.0007  -0.00008  0.00002   -0.01
 sum  20.3496   3.8943   -1.0551  -0.0201   0.05739 -0.00039    -3.69 v+c   -1.92
 E_band         2.23375887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.47 s      5.93
  p    2.1425   0.7211    0.0069  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9994   3.5947   -0.3345  -0.0621   0.01580  0.00089     0.46 cor    5.90
  f    0.3474   0.0633    0.0119   0.0007  -0.00009  0.00002   -0.01
 sum  18.6142   4.9860   -0.3131  -0.0647   0.01574  0.00087    -6.05 v+c   -0.15
 E_band         2.88156978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.57 s      9.64
  p    2.0732   0.7643    0.0126  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6302   4.5968    0.3233  -0.0982  -0.01220  0.00084     0.73 cor    9.60
  f    0.3356   0.0605    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  16.1632   6.0629    0.3502  -0.1015  -0.01220  0.00082    -7.86 v+c    1.73
 E_band         3.50838341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.45 s      0.05
  p    1.3075   1.5378    0.0360  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7666   0.3787   -0.0120  -0.0022   0.00134 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6139   3.0176    0.0372  -0.0027   0.00088 -0.00000     1.48 v+c    1.53
 E_band         1.25940672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6885   0.7342    0.0225  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6924   2.5892    0.3688  -0.0029  -0.01780  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9014   3.9425    0.4024  -0.0054  -0.01848  0.00004    -0.77 v+c   -0.47
 E_band         2.15487786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0102   0.0001  -0.00000 -0.00000     0.83 s     -1.85
  p    1.6165   0.7912    0.0251  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9087   3.5850    0.7006   0.0199  -0.02553 -0.00071    -0.27 cor   -1.84
  f    0.3111   0.0663    0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.0368   5.0325    0.7368   0.0182  -0.02620 -0.00071     0.58 v+c   -1.26
 E_band         2.79606720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.29 s    -27.14
  p    1.6089   0.8218    0.0230   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5529   4.6089    1.3535   0.2756   0.07761 -0.00438    -2.86 cor  -27.02
  f    0.2986   0.0633    0.0011  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6677   6.1123    1.3881   0.2803   0.07698 -0.00441    12.37 v+c  -14.65
 E_band         3.44800753 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3306   9.0000             0.0245           -0.00082
 E_band         4.87959830 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960412202900924     
 <SCF>:   QEL    21.894276521764780     
 <SCF>:   QEL    22.985989172707050     
 <SCF>:   QEL    24.062931509432733     
 <SCF>:   QEL    13.017575981618112     
 <SCF>:   QEL    21.942468972191104     
 <SCF>:   QEL    23.032508750879746     
 <SCF>:   QEL    24.112346749588781     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456282

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.1521D-06     B =  2.8409D-05
     rms-error for type  2:  V =  2.2628D-05     B =  7.5831D-05
     rms-error for type  3:  V =  2.4349D-06     B =  2.3116D-04
     rms-error for type  4:  V =  9.7084D-06     B =  2.7854D-04
     rms-error for type  5:  V =  1.5259D-05     B =  4.9479D-05
     rms-error for type  6:  V =  9.8952D-06     B =  5.0422D-05
     rms-error for type  7:  V =  1.1083D-05     B =  9.7487D-05
     rms-error for type  8:  V =  1.8167D-05     B =  5.7113D-04
     iter.  94     average:  V =  2.2628D-05     B =  5.7113D-04

     execution time for last iteration        14.176 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.226E-04 0.571E-03 EF  0.70087  0.00000 D  27.331 M   0.0245  -0.0008
     ETOT      -3090.30456282    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386295     2     2    core     -
          Al     1  13   2  s  1/2      -6.750437     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616415     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126763     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682642
          Ti     2  22   2  p  3/2     -31.259640     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681045
          Ti     2  22   3  p  3/2      -1.632965     6    18    core     -

          V      3  23   1  s  1/2    -392.026978     2     2    core     -
          V      3  23   2  s  1/2     -42.982266     2     4    core     -
          V      3  23   2  p  1/2     -36.106633
          V      3  23   2  p  3/2     -35.586340     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073417
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202492     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736235
          Cr     4  24   2  p  3/2     -40.102644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457502
          Cr     4  24   3  p  3/2      -2.380802     6    18    core     -

          Al     5  13   1  s  1/2    -109.415214     2     2    core     -
          Al     5  13   2  s  1/2      -6.771707     2     4    core     -
          Al     5  13   2  p  1/2      -4.015025
          Al     5  13   2  p  3/2      -3.982667     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649972     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162921     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718513
          Ti     6  22   2  p  3/2     -31.295525     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659306     6    18    core     -

          V      7  23   1  s  1/2    -392.057524     2     2    core     -
          V      7  23   2  s  1/2     -43.013521     2     4    core     -
          V      7  23   2  p  1/2     -36.137792
          V      7  23   2  p  3/2     -35.617503     6    10    core     -
          V      7  23   3  s  1/2      -3.955785     2    12    core     -
          V      7  23   3  p  1/2      -2.098372
          V      7  23   3  p  3/2      -2.036796     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221061     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065307     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753613
          Cr     8  24   2  p  3/2     -40.120013     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472377
          Cr     8  24   3  p  3/2      -2.395586     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630705      -345271.207    -0.997
   1   1s1/2  1/2  -1   2    -109.38628350       345271.225     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045026       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042468        23336.113     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119263        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118257        -1182.139    -0.332
   1   2p1/2 -1/2   1   5      -3.99349252        -6003.875     0.332
   1   2p3/2  1/2  -2   3      -3.96117251         1180.293     0.334
   1   2p1/2  1/2   1   3      -3.99350258         6005.719    -0.334
   1   2p3/2  3/2  -2   3      -3.96116246         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61642024     -1761355.686    -0.992
   2   1s1/2  1/2  -1   2    -355.61640905      1761355.745     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695140      -154129.094    -0.999
   2   2s1/2  1/2  -1   3     -38.12657394       154131.104     0.999
                                                      2.010    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979123       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969037        -8620.676    -0.332
   2   2p1/2 -1/2   1   5     -31.68259262       -45063.221     0.331
   2   2p3/2  1/2  -2   3     -31.25958957         8610.356     0.333
   2   2p1/2  1/2   1   3     -31.68269153        45073.196    -0.333
   2   2p3/2  3/2  -2   3     -31.25948881        25846.701     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36528345       -21218.390    -1.000
   2   3s1/2  1/2  -1   3      -3.36417835        21218.095     1.000
                                                     -0.296     0.000

   2   3p3/2 -3/2  -2  14      -1.63351130        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63314156        -1008.090    -0.313
   2   3p1/2 -1/2   1   5      -1.68086822        -5166.280     0.313
   2   3p3/2  1/2  -2   3      -1.63277746          970.243     0.353
   2   3p1/2  1/2   1   3      -1.68123285         5204.195    -0.353
   2   3p3/2  3/2  -2   3      -1.63241876         2965.585     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.760
                                      (S)             1.774
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000875

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02698598     -2023733.171    -0.991
   3   1s1/2  1/2  -1   2    -392.02697071      2023733.395     0.991
                                                      0.224    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301603      -180153.928    -0.998
   3   2s1/2  1/2  -1   3     -42.98151516       180162.148     0.998
                                                      8.220    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693218       -30275.434    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653677       -10111.360    -0.331
   3   2p1/2 -1/2   1   5     -36.10644006       -52994.922     0.330
   3   2p3/2  1/2  -2   3     -35.58614195        10072.854     0.335
   3   2p1/2  1/2   1   3     -36.10682673        53032.019    -0.334
   3   2p3/2  3/2  -2   3     -35.58574771        30276.825     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93140513       -25386.800    -1.000
   3   3s1/2  1/2  -1   3      -3.92749909        25384.274     1.000
                                                     -2.526     0.000

   3   3p3/2 -3/2  -2  14      -2.01391387        -3598.893    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258492        -1268.318    -0.276
   3   3p1/2 -1/2   1   5      -2.07283207        -6251.977     0.276
   3   3p3/2  1/2  -2   4      -2.01131231         1142.162     0.387
   3   3p1/2  1/2   1   4      -2.07410843         6378.711    -0.387
   3   3p3/2  3/2  -2   3      -2.01008942         3598.301     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.885
                                      (S)             5.918
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001188

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20250571     -2312158.821    -0.990
   4   1s1/2  1/2  -1   2    -430.20247740      2312159.318     0.990
                                                      0.497    -0.000

   4   2s1/2 -1/2  -1   7     -48.04946921      -209100.875    -0.998
   4   2s1/2  1/2  -1   3     -48.04659480       209116.808     0.998
                                                     15.933    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377235       -35185.107    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301837       -11764.025    -0.330
   4   2p1/2 -1/2   1   5     -40.73586892       -61849.112     0.328
   4   2p3/2  1/2  -2   3     -40.10226614        11693.976     0.336
   4   2p1/2  1/2   1   3     -40.73660464        61916.431    -0.335
   4   2p3/2  3/2  -2   3     -40.10151565        35187.797     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49111256       -29942.043    -1.000
   4   3s1/2  1/2  -1   3      -4.48434975        29935.227     1.000
                                                     -6.816     0.000

   4   3p3/2 -3/2  -2  14      -2.38409150        -4284.842    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176944        -1544.643    -0.254
   4   3p1/2 -1/2   1   5      -2.45653034        -7444.377     0.254
   4   3p3/2  1/2  -2   4      -2.37958392         1337.254     0.406
   4   3p1/2  1/2   1   4      -2.45872568         7653.297    -0.406
   4   3p3/2  3/2  -2   3      -2.37751339         4283.308     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.570
                                      (S)             9.614
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000813

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521070      -345275.708    -0.997
   5   1s1/2  1/2  -1   2    -109.41521752       345275.731     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170582       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170800        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266645        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266696        -1182.452    -0.333
   5   2p1/2 -1/2   1   5      -4.01502527        -6011.309     0.333
   5   2p3/2  1/2  -2   3      -3.98266747         1182.546     0.333
   5   2p1/2  1/2   1   3      -4.01502474         6011.209    -0.333
   5   2p3/2  3/2  -2   2      -3.98266797         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64997890     -1761353.532    -0.992
   6   1s1/2  1/2  -1   2    -355.64996474      1761353.595     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294206      -154128.529    -0.999
   6   2s1/2  1/2  -1   2     -38.16289992       154128.691     0.999
                                                      0.161    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554444       -25845.813    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553136        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71850634       -45066.298     0.332
   6   2p3/2  1/2  -2   3     -31.29551829         8614.605     0.333
   6   2p1/2  1/2   1   3     -31.71851929        45067.613    -0.332
   6   2p3/2  3/2  -2   2     -31.29550522        25845.838     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338317       -21260.912    -1.000
   6   3s1/2  1/2  -1   3      -3.39324687        21260.994     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937869        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933036         -994.357    -0.331
   6   3p1/2 -1/2   1   5      -1.70756501        -5200.256     0.330
   6   3p3/2  1/2  -2   3      -1.65928213          989.355     0.336
   6   3p1/2  1/2   1   3      -1.70761304         5205.219    -0.336
   6   3p3/2  3/2  -2   3      -1.65923400         2975.554     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000262

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05752818     -2023733.687    -0.991
   7   1s1/2  1/2  -1   2    -392.05751930      2023733.663     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01327185      -180159.516    -0.998
   7   2s1/2  1/2  -1   3     -43.01376998       180156.722     0.998
                                                     -2.794     0.000

   7   2p3/2 -3/2  -2   9     -35.61730924       -30276.205    -0.998
   7   2p3/2 -1/2  -2   3     -35.61743836       -10085.698    -0.333
   7   2p1/2 -1/2   1   5     -36.13785551       -53019.284     0.332
   7   2p3/2  1/2  -2   3     -35.61756755        10098.294     0.332
   7   2p1/2  1/2   1   3     -36.13772913        53007.169    -0.331
   7   2p3/2  3/2  -2   3     -35.61769679        30275.730     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95514660       -25416.900    -1.000
   7   3s1/2  1/2  -1   3      -3.95642375        25417.875     1.000
                                                      0.975    -0.000

   7   3p3/2 -3/2  -2  14      -2.03617545        -3606.265    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658373        -1182.291    -0.351
   7   3p1/2 -1/2   1   5      -2.09858541        -6354.250     0.351
   7   3p3/2  1/2  -2   3      -2.03699747         1223.168     0.315
   7   3p1/2  1/2   1   3      -2.09817016         6313.132    -0.315
   7   3p3/2  3/2  -2   3      -2.03741690         3606.509     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.833
                                      (S)            -1.843
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22104068     -2312163.395    -0.990
   8   1s1/2  1/2  -1   2    -430.22108106      2312162.057     0.990
                                                     -1.338     0.000

   8   2s1/2 -1/2  -1   7     -48.06121124      -209133.306    -0.998
   8   2s1/2  1/2  -1   3     -48.06940248       209087.713     0.998
                                                    -45.593     0.000

   8   2p3/2 -3/2  -2   9     -40.11680466       -35190.741    -0.998
   8   2p3/2 -1/2  -2   4     -40.11892950       -11630.856    -0.341
   8   2p1/2 -1/2   1   5     -40.75467311       -61977.928     0.340
   8   2p3/2  1/2  -2   3     -40.12106830        11830.036     0.324
   8   2p1/2  1/2   1   3     -40.75258163        61786.565    -0.323
   8   2p3/2  3/2  -2   3     -40.12322135        35183.040     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.49372872       -29943.891    -1.000
   8   3s1/2  1/2  -1   3      -4.51293050        29963.734     1.000
                                                     19.843    -0.000

   8   3p3/2 -3/2  -2  14      -2.38625630        -4285.957    -1.000
   8   3p3/2 -1/2  -2   4      -2.39155083        -1230.709    -0.522
   8   3p1/2 -1/2   1   5      -2.47642756        -7769.661     0.521
   8   3p3/2  1/2  -2   4      -2.39761179         1830.016     0.095
   8   3p1/2  1/2   1   4      -2.47033801         7165.867    -0.095
   8   3p3/2  3/2  -2   3      -2.40491623         4290.446     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.970
                                      (S)           -27.088
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001717


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340574397
                  INT       -0.0340574397     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002411256
                  INT       -0.0002411256     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085606
                  INT        0.0000085606     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122771459
                  INT       -0.0122771459     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022720758
                  INT       -0.0022720758     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001078031
                  INT       -0.0001078031     RAT   1.0000000000
 IT   3  charge   DNS        0.0100555686
                  INT        0.0100555686     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053546016
                  INT       -0.0053546016     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000899794
                  INT        0.0000899794     RAT   1.0000000000
 IT   4  charge   DNS        0.0164298116
                  INT        0.0164298116     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046126460
                  INT       -0.0046126460     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000172359
                  INT       -0.0000172359     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338652845
                  INT       -0.0338652845     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004074391
                  INT       -0.0004074391     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019589
                  INT        0.0000019589     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560742237
                  INT       -0.0560742237     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013460828
                  INT       -0.0013460828     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070471
                  INT        0.0000070471     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556745082
                  INT       -0.0556745082     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003728850
                  INT       -0.0003728850     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001315653
                  INT       -0.0001315653     RAT   1.0000000000
 IT   8  charge   DNS       -0.0440982210
                  INT       -0.0440982210     RAT   1.0000000000
 IT   8  spin     DNS        0.0069983881
                  INT        0.0069983881     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007172446
                  INT       -0.0007172446     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005387
 <SCF>:     TOTDOSEF    27.3303963914  TOTDOSEFX   27.3303963914

 <CHRDNS>:  TOTNOS       9.0000005387  DQ           0.0000005387
 <CHRDNS>:  TOTDOS      27.3303963914  TOTDOSX     27.3303963914


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000054 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70087055


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.98 s      0.00
  p    1.3752   1.5323    0.0375  -0.0012   0.00058 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0587   0.0012  -0.00130 -0.00001    -0.01 cor    0.00
  f    0.3600   0.0596    0.0129   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1119   0.0001  -0.00095 -0.00002    -2.01 v+c   -2.00
 E_band         1.28621200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.59 s      1.77
  p    2.3262   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5348   2.6100   -1.0602  -0.0188   0.05746 -0.00036    -0.02 cor    1.76
  f    0.3588   0.0666    0.0121   0.0007  -0.00008  0.00002   -0.01
 sum  20.3492   3.8943   -1.0528  -0.0200   0.05727 -0.00039    -3.68 v+c   -1.92
 E_band         2.23375948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.45 s      5.92
  p    2.1425   0.7211    0.0069  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9991   3.5947   -0.3338  -0.0620   0.01578  0.00089     0.46 cor    5.89
  f    0.3474   0.0633    0.0119   0.0007  -0.00009  0.00002   -0.01
 sum  18.6139   4.9860   -0.3125  -0.0645   0.01573  0.00087    -6.03 v+c   -0.15
 E_band         2.88156951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1242   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.55 s      9.61
  p    2.0732   0.7643    0.0126  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6300   4.5968    0.3224  -0.0980  -0.01216  0.00084     0.72 cor    9.57
  f    0.3356   0.0605    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  16.1630   6.0629    0.3493  -0.1013  -0.01216  0.00082    -7.84 v+c    1.73
 E_band         3.50838357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0129   0.0004  -0.00000 -0.00000     1.44 s      0.05
  p    1.3075   1.5378    0.0359  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0120  -0.0022   0.00134 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6138   3.0176    0.0371  -0.0027   0.00087 -0.00000     1.47 v+c    1.53
 E_band         1.25940641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0099  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6885   0.7342    0.0224  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6923   2.5892    0.3680  -0.0029  -0.01777  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9013   3.9425    0.4014  -0.0054  -0.01844  0.00004    -0.77 v+c   -0.47
 E_band         2.15487739 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.5901    0.0102   0.0001  -0.00000 -0.00000     0.82 s     -1.84
  p    1.6165   0.7912    0.0251  -0.0012  -0.00074  0.00001     0.02 ns     0.01
  d   15.9086   3.5850    0.6989   0.0198  -0.02547 -0.00071    -0.27 cor   -1.83
  f    0.3111   0.0663    0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.0367   5.0325    0.7351   0.0181  -0.02615 -0.00071     0.58 v+c   -1.26
 E_band         2.79606631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.26 s    -27.09
  p    1.6089   0.8218    0.0230   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5534   4.6089    1.3508   0.2751   0.07745 -0.00438    -2.85 cor  -26.97
  f    0.2986   0.0633    0.0011  -0.0004   0.00007 -0.00000   -0.00
 sum  23.6681   6.1123    1.3853   0.2798   0.07682 -0.00440    12.35 v+c  -14.62
 E_band         3.44801010 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3304   9.0000             0.0245           -0.00082
 E_band         4.87959812 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960411776937072     
 <SCF>:   QEL    21.894277163873312     
 <SCF>:   QEL    22.985989405328919     
 <SCF>:   QEL    24.062931427913774     
 <SCF>:   QEL    13.017575910487587     
 <SCF>:   QEL    21.942468895682460     
 <SCF>:   QEL    23.032508593495621     
 <SCF>:   QEL    24.112347763086113     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456279

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  1.2827D-06     B =  2.8771D-05
     rms-error for type  2:  V =  1.7856D-05     B =  7.6509D-05
     rms-error for type  3:  V =  5.1262D-06     B =  2.3296D-04
     rms-error for type  4:  V =  1.1736D-05     B =  2.7967D-04
     rms-error for type  5:  V =  1.5386D-05     B =  4.9442D-05
     rms-error for type  6:  V =  9.7944D-06     B =  4.9924D-05
     rms-error for type  7:  V =  1.0712D-05     B =  9.9170D-05
     rms-error for type  8:  V =  1.7769D-05     B =  5.6925D-04
     iter.  95     average:  V =  1.7856D-05     B =  5.6925D-04

     execution time for last iteration        14.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.179E-04 0.569E-03 EF  0.70087 -0.00000 D  27.330 M   0.0245  -0.0008
     ETOT      -3090.30456279    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386296     2     2    core     -
          Al     1  13   2  s  1/2      -6.750438     2     4    core     -
          Al     1  13   2  p  1/2      -3.993498
          Al     1  13   2  p  3/2      -3.961178     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616421     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126764     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682644
          Ti     2  22   2  p  3/2     -31.259642     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364730     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681044
          Ti     2  22   3  p  3/2      -1.632964     6    18    core     -

          V      3  23   1  s  1/2    -392.026986     2     2    core     -
          V      3  23   2  s  1/2     -42.982269     2     4    core     -
          V      3  23   2  p  1/2     -36.106637
          V      3  23   2  p  3/2     -35.586344     6    10    core     -
          V      3  23   3  s  1/2      -3.929452     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012002     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202505     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736242
          Cr     4  24   2  p  3/2     -40.102651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457503
          Cr     4  24   3  p  3/2      -2.380803     6    18    core     -

          Al     5  13   1  s  1/2    -109.415215     2     2    core     -
          Al     5  13   2  s  1/2      -6.771708     2     4    core     -
          Al     5  13   2  p  1/2      -4.015026
          Al     5  13   2  p  3/2      -3.982668     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649976     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162922     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718515
          Ti     6  22   2  p  3/2     -31.295527     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393315     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707589
          Ti     6  22   3  p  3/2      -1.659307     6    18    core     -

          V      7  23   1  s  1/2    -392.057529     2     2    core     -
          V      7  23   2  s  1/2     -43.013523     2     4    core     -
          V      7  23   2  p  1/2     -36.137795
          V      7  23   2  p  3/2     -35.617506     6    10    core     -
          V      7  23   3  s  1/2      -3.955786     2    12    core     -
          V      7  23   3  p  1/2      -2.098373
          V      7  23   3  p  3/2      -2.036797     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221078     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065317     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753624
          Cr     8  24   2  p  3/2     -40.120024     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503333     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472381
          Cr     8  24   3  p  3/2      -2.395590     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38630820      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38628477       345271.227     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045062       -23336.127    -1.000
   1   2s1/2  1/2  -1   3      -6.75042518        23336.114     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119299        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118298        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99349299        -6003.880     0.332
   1   2p3/2  1/2  -2   3      -3.96117298         1180.298     0.334
   1   2p1/2  1/2   1   3      -3.99350300         6005.715    -0.334
   1   2p3/2  3/2  -2   3      -3.96116298         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61642625     -1761355.692    -0.992
   2   1s1/2  1/2  -1   2    -355.61641512      1761355.751     0.992
                                                      0.059    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695202      -154129.108    -0.999
   2   2s1/2  1/2  -1   3     -38.12657675       154131.106     0.999
                                                      1.999    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979254       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969227        -8620.646    -0.332
   2   2p1/2 -1/2   1   5     -31.68259513       -45063.253     0.331
   2   2p3/2  1/2  -2   3     -31.25959205         8610.386     0.333
   2   2p1/2  1/2   1   3     -31.68269347        45073.171    -0.333
   2   2p3/2  3/2  -2   3     -31.25949188        25846.702     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36527929       -21218.391    -1.000
   2   3s1/2  1/2  -1   3      -3.36418058        21218.098     1.000
                                                     -0.294     0.000

   2   3p3/2 -3/2  -2  14      -1.63350717        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313960        -1007.973    -0.313
   2   3p1/2 -1/2   1   5      -1.68086824        -5166.397     0.313
   2   3p3/2  1/2  -2   3      -1.63277760          970.345     0.353
   2   3p1/2  1/2   1   3      -1.68123077         5204.093    -0.353
   2   3p3/2  3/2  -2   3      -1.63242095         2965.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.750
                                      (S)             1.764
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000870

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699386     -2023733.177    -0.991
   3   1s1/2  1/2  -1   2    -392.02697867      2023733.400     0.991
                                                      0.223    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301440      -180153.966    -0.998
   3   2s1/2  1/2  -1   3     -42.98152401       180162.128     0.998
                                                      8.162    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693216       -30275.441    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653951       -10111.226    -0.331
   3   2p1/2 -1/2   1   5     -36.10644554       -52995.055     0.330
   3   2p3/2  1/2  -2   3     -35.58614744        10072.989     0.335
   3   2p1/2  1/2   1   3     -36.10682952        53031.894    -0.334
   3   2p3/2  3/2  -2   3     -35.58575595        30276.822     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93139189       -25386.794    -1.000
   3   3s1/2  1/2  -1   3      -3.92751311        25384.286     1.000
                                                     -2.508     0.000

   3   3p3/2 -3/2  -2  14      -2.01390088        -3598.892    -1.000
   3   3p3/2 -1/2  -2   4      -2.01258158        -1267.797    -0.277
   3   3p1/2 -1/2   1   5      -2.07283612        -6252.501     0.276
   3   3p3/2  1/2  -2   4      -2.01131780         1142.524     0.386
   3   3p1/2  1/2   1   4      -2.07410361         6378.348    -0.386
   3   3p3/2  3/2  -2   3      -2.01010310         3598.304     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.844
                                      (S)             5.877
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001180

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20251873     -2312158.833    -0.990
   4   1s1/2  1/2  -1   2    -430.20249059      2312159.326     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.04946422      -209100.951    -0.998
   4   2s1/2  1/2  -1   3     -48.04661124       209116.764     0.998
                                                     15.813    -0.000

   4   2p3/2 -3/2  -2   9     -40.10377054       -35185.121    -0.998
   4   2p3/2 -1/2  -2   3     -40.10302219       -11763.763    -0.330
   4   2p1/2 -1/2   1   5     -40.73587831       -61849.371     0.328
   4   2p3/2  1/2  -2   3     -40.10227556        11694.235     0.336
   4   2p1/2  1/2   1   3     -40.73660855        61916.189    -0.335
   4   2p3/2  3/2  -2   3     -40.10153065        35187.790     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49108796       -29942.023    -1.000
   4   3s1/2  1/2  -1   3      -4.48437555        29935.258     1.000
                                                     -6.764     0.000

   4   3p3/2 -3/2  -2  14      -2.38406754        -4284.837    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176376        -1543.675    -0.254
   4   3p1/2 -1/2   1   5      -2.45653717        -7445.353     0.254
   4   3p3/2  1/2  -2   4      -2.37959442         1337.840     0.406
   4   3p1/2  1/2   1   4      -2.45871625         7652.707    -0.405
   4   3p3/2  3/2  -2   3      -2.37753843         4283.315     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.499
                                      (S)             9.543
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000807

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521204      -345275.709    -0.997
   5   1s1/2  1/2  -1   2    -109.41521879       345275.731     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77170716       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77170929        23352.238     1.000
                                                      0.030    -0.000

   5   2p3/2 -3/2  -2  18      -3.98266775        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98266824        -1182.454    -0.333
   5   2p1/2 -1/2   1   5      -4.01502654        -6011.308     0.333
   5   2p3/2  1/2  -2   3      -3.98266873         1182.544     0.333
   5   2p1/2  1/2   1   3      -4.01502603         6011.210    -0.333
   5   2p3/2  3/2  -2   2      -3.98266922         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64998339     -1761353.537    -0.992
   6   1s1/2  1/2  -1   2    -355.64996931      1761353.599     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294354      -154128.534    -0.999
   6   2s1/2  1/2  -1   2     -38.16290140       154128.696     0.999
                                                      0.162    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554622       -25845.814    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553316        -8615.945    -0.333
   6   2p1/2 -1/2   1   5     -31.71850817       -45066.301     0.332
   6   2p3/2  1/2  -2   3     -31.29552010         8614.606     0.333
   6   2p1/2  1/2   1   3     -31.71852111        45067.614    -0.332
   6   2p3/2  3/2  -2   2     -31.29550704        25845.839     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338344       -21260.913    -1.000
   6   3s1/2  1/2  -1   3      -3.39324726        21260.994     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937894        -2975.517    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933068         -994.354    -0.331
   6   3p1/2 -1/2   1   5      -1.70756538        -5200.259     0.330
   6   3p3/2  1/2  -2   3      -1.65928251          989.358     0.336
   6   3p1/2  1/2   1   3      -1.70761336         5205.216    -0.336
   6   3p3/2  3/2  -2   3      -1.65923443         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.303
                                      (S)             0.305
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000260

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05753381     -2023733.692    -0.991
   7   1s1/2  1/2  -1   2    -392.05752499      2023733.668     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01327699      -180159.507    -0.998
   7   2s1/2  1/2  -1   3     -43.01376940       180156.745     0.998
                                                     -2.762     0.000

   7   2p3/2 -3/2  -2   9     -35.61731412       -30276.203    -0.998
   7   2p3/2 -1/2  -2   3     -35.61744175       -10085.770    -0.333
   7   2p1/2 -1/2   1   5     -36.13785746       -53019.217     0.332
   7   2p3/2  1/2  -2   3     -35.61756945        10098.222     0.332
   7   2p1/2  1/2   1   3     -36.13773253        53007.241    -0.331
   7   2p3/2  3/2  -2   3     -35.61769721        30275.734     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95515458       -25416.906    -1.000
   7   3s1/2  1/2  -1   3      -3.95641702        25417.871     1.000
                                                      0.964    -0.000

   7   3p3/2 -3/2  -2  14      -2.03618325        -3606.266    -1.000
   7   3p3/2 -1/2  -2   4      -2.03658687        -1182.513    -0.351
   7   3p1/2 -1/2   1   5      -2.09858352        -6354.027     0.351
   7   3p3/2  1/2  -2   3      -2.03699583         1222.918     0.315
   7   3p1/2  1/2   1   3      -2.09817306         6313.383    -0.315
   7   3p3/2  3/2  -2   3      -2.03741036         3606.508     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.812
                                      (S)            -1.821
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000230

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22105783     -2312163.401    -0.990
   8   1s1/2  1/2  -1   2    -430.22109795      2312162.071     0.990
                                                     -1.330     0.000

   8   2s1/2 -1/2  -1   7     -48.06124560      -209133.187    -0.998
   8   2s1/2  1/2  -1   3     -48.06938823       209087.864     0.998
                                                    -45.323     0.000

   8   2p3/2 -3/2  -2   9     -40.11683458       -35190.721    -0.998
   8   2p3/2 -1/2  -2   4     -40.11894689       -11631.431    -0.341
   8   2p1/2 -1/2   1   5     -40.75467768       -61977.383     0.340
   8   2p3/2  1/2  -2   3     -40.12107300        11829.429     0.324
   8   2p1/2  1/2   1   3     -40.75259862        61787.156    -0.323
   8   2p3/2  3/2  -2   3     -40.12321319        35183.066     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.49378963       -29943.962    -1.000
   8   3s1/2  1/2  -1   3      -4.51287750        29963.687     1.000
                                                     19.726    -0.000

   8   3p3/2 -3/2  -2  14      -2.38631535        -4285.973    -1.000
   8   3p3/2 -1/2  -2   4      -2.39158341        -1231.399    -0.521
   8   3p1/2 -1/2   1   5      -2.47640235        -7768.963     0.521
   8   3p3/2  1/2  -2   4      -2.39761023         1827.015     0.096
   8   3p1/2  1/2   1   4      -2.47034711         7168.886    -0.096
   8   3p3/2  3/2  -2   3      -2.40486459         4290.435     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.810
                                      (S)           -26.928
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001707


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340582659
                  INT       -0.0340582659     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002397685
                  INT       -0.0002397685     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085122
                  INT        0.0000085122     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122731289
                  INT       -0.0122731289     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022586792
                  INT       -0.0022586792     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001072045
                  INT       -0.0001072045     RAT   1.0000000000
 IT   3  charge   DNS        0.0100556456
                  INT        0.0100556456     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053210010
                  INT       -0.0053210010     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000893515
                  INT        0.0000893515     RAT   1.0000000000
 IT   4  charge   DNS        0.0164301580
                  INT        0.0164301580     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045843161
                  INT       -0.0045843161     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000170899
                  INT       -0.0000170899     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338655550
                  INT       -0.0338655550     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004050199
                  INT       -0.0004050199     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000019419
                  INT        0.0000019419     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560755496
                  INT       -0.0560755496     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013383670
                  INT       -0.0013383670     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069644
                  INT        0.0000069644     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556778670
                  INT       -0.0556778670     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003728113
                  INT       -0.0003728113     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001306920
                  INT       -0.0001306920     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441116599
                  INT       -0.0441116599     RAT   1.0000000000
 IT   8  spin     DNS        0.0069544820
                  INT        0.0069544820     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007131999
                  INT       -0.0007131999     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999976926
 <SCF>:     TOTDOSEF    27.3299588097  TOTDOSEFX   27.3299588097

 <CHRDNS>:  TOTNOS       8.9999976926  DQ          -0.0000023074
 <CHRDNS>:  TOTDOS      27.3299588097  TOTDOSX     27.3299588097


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000231 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70087063


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0028  -0.0007  -0.00000  0.00000    -1.97 s      0.00
  p    1.3752   1.5323    0.0373  -0.0012   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0583   0.0012  -0.00130 -0.00001    -0.01 cor    0.00
  f    0.3601   0.0596    0.0128   0.0008  -0.00022  0.00002   -0.01
 sum   3.1791   2.9604    0.1112   0.0001  -0.00094 -0.00002    -1.99 v+c   -1.99
 E_band         1.28621053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.57 s      1.76
  p    2.3261   0.6544   -0.0072  -0.0013  -0.00011 -0.00006    -0.06 ns    -0.01
  d   17.5339   2.6100   -1.0535  -0.0187   0.05711 -0.00036    -0.02 cor    1.75
  f    0.3588   0.0666    0.0120   0.0007  -0.00008  0.00002   -0.01
 sum  20.3481   3.8943   -1.0462  -0.0199   0.05693 -0.00039    -3.66 v+c   -1.91
 E_band         2.23376040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0026  -0.0012  -0.00000  0.00000    -6.41 s      5.88
  p    2.1424   0.7211    0.0068  -0.0021   0.00004 -0.00005    -0.03 ns    -0.03
  d   15.9984   3.5947   -0.3318  -0.0616   0.01571  0.00088     0.46 cor    5.84
  f    0.3474   0.0633    0.0118   0.0007  -0.00009  0.00002   -0.01
 sum  18.6131   4.9860   -0.3107  -0.0641   0.01566  0.00086    -5.99 v+c   -0.15
 E_band         2.88156858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0027  -0.0015  -0.00000  0.00000    -8.49 s      9.54
  p    2.0731   0.7643    0.0125  -0.0025   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6296   4.5968    0.3201  -0.0973  -0.01204  0.00083     0.72 cor    9.50
  f    0.3356   0.0605    0.0115   0.0007  -0.00009  0.00002   -0.01
 sum  16.1625   6.0629    0.3467  -0.1006  -0.01204  0.00081    -7.79 v+c    1.71
 E_band         3.50838458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0128   0.0004  -0.00000 -0.00000     1.43 s      0.05
  p    1.3075   1.5378    0.0357  -0.0004  -0.00053  0.00001     0.01 ns     0.00
  d    1.7665   0.3787   -0.0119  -0.0021   0.00133 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6137   3.0176    0.0369  -0.0027   0.00086 -0.00000     1.46 v+c    1.52
 E_band         1.25940616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0098  -0.0002  -0.00000  0.00000    -0.82 s      0.31
  p    1.6884   0.7342    0.0223  -0.0017  -0.00074  0.00001     0.03 ns    -0.00
  d   10.6920   2.5892    0.3655  -0.0029  -0.01765  0.00003     0.02 cor    0.30
  f    0.3241   0.0693    0.0011  -0.0006   0.00007 -0.00001    0.01
 sum  12.9009   3.9425    0.3987  -0.0054  -0.01832  0.00004    -0.77 v+c   -0.47
 E_band         2.15487646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0101   0.0001  -0.00000 -0.00000     0.81 s     -1.82
  p    1.6164   0.7912    0.0249  -0.0012  -0.00073  0.00001     0.02 ns     0.01
  d   15.9082   3.5850    0.6943   0.0196  -0.02532 -0.00071    -0.27 cor   -1.81
  f    0.3111   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0363   5.0325    0.7302   0.0179  -0.02599 -0.00070     0.57 v+c   -1.25
 E_band         2.79606440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0104   0.0026  -0.00000 -0.00000    15.17 s    -26.93
  p    1.6089   0.8218    0.0228   0.0025  -0.00069 -0.00002    -0.06 ns     0.12
  d   21.5545   4.6089    1.3428   0.2734   0.07697 -0.00435    -2.84 cor  -26.81
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6692   6.1124    1.3771   0.2781   0.07635 -0.00438    12.27 v+c  -14.54
 E_band         3.44801898 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3300   9.0000             0.0243           -0.00081
 E_band         4.87959857 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960410406216736     
 <SCF>:   QEL    21.894276800606445     
 <SCF>:   QEL    22.985988875655504     
 <SCF>:   QEL    24.062931472645126     
 <SCF>:   QEL    13.017576799361017     
 <SCF>:   QEL    21.942468681860472     
 <SCF>:   QEL    23.032508298369063     
 <SCF>:   QEL    24.112351855457888     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11235   0.11235  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456269

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  4.6369D-06     B =  2.8901D-05
     rms-error for type  2:  V =  2.8066D-05     B =  7.5656D-05
     rms-error for type  3:  V =  5.5327D-06     B =  2.3505D-04
     rms-error for type  4:  V =  1.0451D-05     B =  2.8269D-04
     rms-error for type  5:  V =  9.4595D-06     B =  5.0063D-05
     rms-error for type  6:  V =  5.4354D-06     B =  4.9648D-05
     rms-error for type  7:  V =  7.5467D-06     B =  1.0301D-04
     rms-error for type  8:  V =  2.0137D-05     B =  5.6375D-04
     iter.  96     average:  V =  2.8066D-05     B =  5.6375D-04

     execution time for last iteration        14.172 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.281E-04 0.564E-03 EF  0.70087  0.00000 D  27.330 M   0.0243  -0.0008
     ETOT      -3090.30456269    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386300     2     2    core     -
          Al     1  13   2  s  1/2      -6.750439     2     4    core     -
          Al     1  13   2  p  1/2      -3.993499
          Al     1  13   2  p  3/2      -3.961179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616442     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126771     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682652
          Ti     2  22   2  p  3/2     -31.259650     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364727     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681041
          Ti     2  22   3  p  3/2      -1.632961     6    18    core     -

          V      3  23   1  s  1/2    -392.027013     2     2    core     -
          V      3  23   2  s  1/2     -42.982281     2     4    core     -
          V      3  23   2  p  1/2     -36.106651
          V      3  23   2  p  3/2     -35.586358     6    10    core     -
          V      3  23   3  s  1/2      -3.929453     2    12    core     -
          V      3  23   3  p  1/2      -2.073418
          V      3  23   3  p  3/2      -2.012003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202549     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048056     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736264
          Cr     4  24   2  p  3/2     -40.102672     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487733     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457504
          Cr     4  24   3  p  3/2      -2.380804     6    18    core     -

          Al     5  13   1  s  1/2    -109.415220     2     2    core     -
          Al     5  13   2  s  1/2      -6.771713     2     4    core     -
          Al     5  13   2  p  1/2      -4.015031
          Al     5  13   2  p  3/2      -3.982673     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162927     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718521
          Ti     6  22   2  p  3/2     -31.295532     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707590
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057548     2     2    core     -
          V      7  23   2  s  1/2     -43.013530     2     4    core     -
          V      7  23   2  p  1/2     -36.137803
          V      7  23   2  p  3/2     -35.617514     6    10    core     -
          V      7  23   3  s  1/2      -3.955787     2    12    core     -
          V      7  23   3  p  1/2      -2.098374
          V      7  23   3  p  3/2      -2.036798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221136     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065350     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753660
          Cr     8  24   2  p  3/2     -40.120060     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472392
          Cr     8  24   3  p  3/2      -2.395600     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631158      -345271.214    -0.997
   1   1s1/2  1/2  -1   2    -109.38628854       345271.232     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045132       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75042630        23336.115     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119366        -3543.644    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118381        -1182.119    -0.332
   1   2p1/2 -1/2   1   5      -3.99349399        -6003.896     0.332
   1   2p3/2  1/2  -2   3      -3.96117397         1180.314     0.334
   1   2p1/2  1/2   1   3      -3.99350383         6005.700    -0.334
   1   2p3/2  3/2  -2   3      -3.96116414         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61644745     -1761355.712    -0.992
   2   1s1/2  1/2  -1   2    -355.61643652      1761355.770     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695552      -154129.152    -0.999
   2   2s1/2  1/2  -1   3     -38.12658607       154131.119     0.999
                                                      1.968    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979827       -25846.372    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969956        -8620.568    -0.332
   2   2p1/2 -1/2   1   5     -31.68260408       -45063.342     0.331
   2   2p3/2  1/2  -2   3     -31.25960090         8610.468     0.333
   2   2p1/2  1/2   1   3     -31.68270089        45073.105    -0.333
   2   2p3/2  3/2  -2   3     -31.25950228        25846.706     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36526798       -21218.395    -1.000
   2   3s1/2  1/2  -1   3      -3.36418622        21218.107     1.000
                                                     -0.288     0.000

   2   3p3/2 -3/2  -2  14      -1.63349596        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313412        -1007.665    -0.313
   2   3p1/2 -1/2   1   5      -1.68086803        -5166.708     0.313
   2   3p3/2  1/2  -2   3      -1.63277770          970.616     0.353
   2   3p1/2  1/2   1   3      -1.68122498         5203.824    -0.353
   2   3p3/2  3/2  -2   3      -1.63242645         2965.588     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.724
                                      (S)             1.737
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000857

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702025     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02700531      2023733.419     0.991
                                                      0.219    -0.000

   3   2s1/2 -1/2  -1   7     -42.98301200      -180154.075    -0.998
   3   2s1/2  1/2  -1   3     -42.98154995       180162.081     0.998
                                                      8.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.58693445       -30275.461    -0.998
   3   2p3/2 -1/2  -2   3     -35.58654928       -10110.863    -0.331
   3   2p1/2 -1/2   1   5     -36.10646277       -52995.420     0.330
   3   2p3/2  1/2  -2   3     -35.58616466        10073.352     0.335
   3   2p1/2  1/2   1   3     -36.10683945        53031.558    -0.334
   3   2p3/2  3/2  -2   3     -35.58578060        30276.816     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93135594       -25386.781    -1.000
   3   3s1/2  1/2  -1   3      -3.92755086        25384.322     1.000
                                                     -2.460     0.000

   3   3p3/2 -3/2  -2  14      -2.01386558        -3598.888    -1.000
   3   3p3/2 -1/2  -2   4      -2.01257235        -1266.393    -0.278
   3   3p1/2 -1/2   1   5      -2.07284696        -6253.915     0.277
   3   3p3/2  1/2  -2   4      -2.01133250         1143.507     0.386
   3   3p1/2  1/2   1   4      -2.07409045         6377.364    -0.385
   3   3p3/2  3/2  -2   3      -2.01013993         3598.312     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.734
                                      (S)             5.765
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001158

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20256294     -2312158.874    -0.990
   4   1s1/2  1/2  -1   2    -430.20253526      2312159.358     0.990
                                                      0.484    -0.000

   4   2s1/2 -1/2  -1   7     -48.04945340      -209101.171    -0.998
   4   2s1/2  1/2  -1   3     -48.04665963       209116.655     0.998
                                                     15.484    -0.000

   4   2p3/2 -3/2  -2   9     -40.10376914       -35185.161    -0.998
   4   2p3/2 -1/2  -2   3     -40.10303634       -11763.039    -0.330
   4   2p1/2 -1/2   1   5     -40.73590787       -61850.093     0.329
   4   2p3/2  1/2  -2   3     -40.10230519        11694.953     0.336
   4   2p1/2  1/2   1   3     -40.73662298        61915.526    -0.335
   4   2p3/2  3/2  -2   3     -40.10157569        35187.775     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49101984       -29941.969    -1.000
   4   3s1/2  1/2  -1   3      -4.48444680        29935.345     1.000
                                                     -6.624     0.000

   4   3p3/2 -3/2  -2  14      -2.38400122        -4284.825    -1.000
   4   3p3/2 -1/2  -2   4      -2.38174792        -1541.006    -0.256
   4   3p1/2 -1/2   1   5      -2.45655607        -7448.044     0.256
   4   3p3/2  1/2  -2   4      -2.37962333         1339.469     0.404
   4   3p1/2  1/2   1   4      -2.45869020         7651.069    -0.404
   4   3p3/2  3/2  -2   3      -2.37760766         4283.334     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.302
                                      (S)             9.344
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000790

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521661      -345275.712    -0.997
   5   1s1/2  1/2  -1   2    -109.41522318       345275.734     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77171175       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77171378        23352.237     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98267213        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98267259        -1182.457    -0.333
   5   2p1/2 -1/2   1   5      -4.01503085        -6011.304     0.333
   5   2p3/2  1/2  -2   3      -3.98267304         1182.541     0.333
   5   2p1/2  1/2   1   3      -4.01503037         6011.213    -0.333
   5   2p3/2  3/2  -2   2      -3.98267350         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999888     -1761353.553    -0.992
   6   1s1/2  1/2  -1   2    -355.64998505      1761353.615     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294807      -154128.553    -0.999
   6   2s1/2  1/2  -1   2     -38.16290627       154128.714     0.999
                                                      0.161    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555187       -25845.818    -0.998
   6   2p3/2 -1/2  -2   4     -31.29553894        -8615.940    -0.333
   6   2p1/2 -1/2   1   5     -31.71851416       -45066.315     0.332
   6   2p3/2  1/2  -2   3     -31.29552600         8614.614     0.333
   6   2p1/2  1/2   1   3     -31.71852697        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29551307        25845.844     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338364       -21260.913    -1.000
   6   3s1/2  1/2  -1   3      -3.39324868        21260.992     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937912        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933133         -994.329    -0.331
   6   3p1/2 -1/2   1   5      -1.70756649        -5200.283     0.330
   6   3p3/2  1/2  -2   3      -1.65928362          989.383     0.336
   6   3p1/2  1/2   1   3      -1.70761400         5205.192    -0.336
   6   3p3/2  3/2  -2   3      -1.65923601         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.299
                                      (S)             0.302
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000256

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755263     -2023733.709    -0.991
   7   1s1/2  1/2  -1   2    -392.05754396      2023733.687     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01329152      -180159.487    -0.998
   7   2s1/2  1/2  -1   3     -43.01376873       180156.810     0.998
                                                     -2.677     0.000

   7   2p3/2 -3/2  -2   9     -35.61732829       -30276.201    -0.998
   7   2p3/2 -1/2  -2   3     -35.61745198       -10085.965    -0.333
   7   2p1/2 -1/2   1   5     -36.13786386       -53019.041     0.332
   7   2p3/2  1/2  -2   3     -35.61757572        10098.030     0.332
   7   2p1/2  1/2   1   3     -36.13774281        53007.437    -0.331
   7   2p3/2  3/2  -2   3     -35.61769951        30275.746     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95517563       -25416.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95639899        25417.857     1.000
                                                      0.935    -0.000

   7   3p3/2 -3/2  -2  14      -2.03620385        -3606.270    -1.000
   7   3p3/2 -1/2  -2   4      -2.03659511        -1183.104    -0.350
   7   3p1/2 -1/2   1   5      -2.09857839        -6353.433     0.350
   7   3p3/2  1/2  -2   3      -2.03699139         1222.256     0.316
   7   3p1/2  1/2   1   3      -2.09818066         6314.050    -0.316
   7   3p3/2  3/2  -2   3      -2.03739289         3606.504     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.755
                                      (S)            -1.764
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000222

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22111672     -2312163.426    -0.990
   8   1s1/2  1/2  -1   2    -430.22115609      2312162.119     0.990
                                                     -1.307     0.000

   8   2s1/2 -1/2  -1   7     -48.06134884      -209132.852    -0.998
   8   2s1/2  1/2  -1   3     -48.06935076       209088.312     0.998
                                                    -44.540     0.000

   8   2p3/2 -3/2  -2   9     -40.11692564       -35190.668    -0.998
   8   2p3/2 -1/2  -2   4     -40.11900168       -11633.096    -0.341
   8   2p1/2 -1/2   1   5     -40.75469543       -61975.811     0.340
   8   2p3/2  1/2  -2   3     -40.12109104        11827.671     0.324
   8   2p1/2  1/2   1   3     -40.75265230        61788.873    -0.323
   8   2p3/2  3/2  -2   3     -40.12319400        35183.145     0.998
                                                      0.114     0.000

   8   3s1/2 -1/2  -1  11      -4.49396587       -29944.171    -1.000
   8   3s1/2  1/2  -1   3      -4.51272411        29963.555     1.000
                                                     19.384    -0.000

   8   3p3/2 -3/2  -2  14      -2.38648619        -4286.020    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167737        -1233.422    -0.518
   8   3p1/2 -1/2   1   5      -2.47632967        -7766.919     0.518
   8   3p3/2  1/2  -2   4      -2.39760521         1818.373     0.101
   8   3p1/2  1/2   1   4      -2.47037390         7177.584    -0.100
   8   3p3/2  3/2  -2   3      -2.40471511         4290.405     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.348
                                      (S)           -26.463
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001680


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340606240
                  INT       -0.0340606240     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002358046
                  INT       -0.0002358046     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083728
                  INT        0.0000083728     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122614550
                  INT       -0.0122614550     RAT   1.0000000000
 IT   2  spin     DNS       -0.0022207327
                  INT       -0.0022207327     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001054164
                  INT       -0.0001054164     RAT   1.0000000000
 IT   3  charge   DNS        0.0100560190
                  INT        0.0100560190     RAT   1.0000000000
 IT   3  spin     DNS       -0.0052255453
                  INT       -0.0052255453     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000876087
                  INT        0.0000876087     RAT   1.0000000000
 IT   4  charge   DNS        0.0164310255
                  INT        0.0164310255     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045032374
                  INT       -0.0045032374     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000166887
                  INT       -0.0000166887     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338663247
                  INT       -0.0338663247     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003980691
                  INT       -0.0003980691     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018964
                  INT        0.0000018964     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560793640
                  INT       -0.0560793640     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013159714
                  INT       -0.0013159714     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067525
                  INT        0.0000067525     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556874439
                  INT       -0.0556874439     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003713511
                  INT       -0.0003713511     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001282229
                  INT       -0.0001282229     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441499350
                  INT       -0.0441499350     RAT   1.0000000000
 IT   8  spin     DNS        0.0068294258
                  INT        0.0068294258     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007015280
                  INT       -0.0007015280     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999907447
 <SCF>:     TOTDOSEF    27.3286539163  TOTDOSEFX   27.3286539163

 <CHRDNS>:  TOTNOS       8.9999907447  DQ          -0.0000092553
 <CHRDNS>:  TOTDOS      27.3286539163  TOTDOSX     27.3286539163


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000926 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.70087097


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.93 s      0.00
  p    1.3750   1.5323    0.0366  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3445   0.3159    0.0573   0.0011  -0.00128 -0.00001    -0.01 cor    0.00
  f    0.3601   0.0596    0.0125   0.0008  -0.00021  0.00002   -0.01
 sum   3.1789   2.9604    0.1092   0.0001  -0.00092 -0.00002    -1.96 v+c   -1.95
 E_band         1.28620634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.5633    0.0024  -0.0007  -0.00000  0.00000    -3.52 s      1.74
  p    2.3258   0.6544   -0.0071  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5311   2.6100   -1.0344  -0.0184   0.05611 -0.00035    -0.02 cor    1.72
  f    0.3588   0.0666    0.0118   0.0007  -0.00008  0.00002   -0.01
 sum  20.3450   3.8943   -1.0274  -0.0196   0.05593 -0.00038    -3.60 v+c   -1.88
 E_band         2.23376394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.29 s      5.77
  p    2.1421   0.7211    0.0066  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9964   3.5947   -0.3259  -0.0604   0.01549  0.00087     0.45 cor    5.73
  f    0.3474   0.0633    0.0116   0.0007  -0.00009  0.00002   -0.01
 sum  18.6108   4.9860   -0.3052  -0.0629   0.01543  0.00084    -5.89 v+c   -0.15
 E_band         2.88156632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.32 s      9.34
  p    2.0728   0.7644    0.0122  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6283   4.5968    0.3135  -0.0953  -0.01173  0.00082     0.71 cor    9.30
  f    0.3357   0.0605    0.0113   0.0007  -0.00009  0.00002   -0.01
 sum  16.1609   6.0629    0.3396  -0.0986  -0.01173  0.00080    -7.64 v+c    1.67
 E_band         3.50838832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0126   0.0004  -0.00000 -0.00000     1.40 s      0.05
  p    1.3074   1.5378    0.0350  -0.0004  -0.00052  0.00001     0.01 ns     0.00
  d    1.7663   0.3787   -0.0118  -0.0021   0.00130 -0.00001     0.02 cor    0.05
  f    0.2964   0.0634    0.0003  -0.0005   0.00007 -0.00000    0.01
 sum   3.6134   3.0176    0.0362  -0.0027   0.00084 -0.00000     1.43 v+c    1.49
 E_band         1.25940591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0096  -0.0002  -0.00000  0.00000    -0.81 s      0.30
  p    1.6882   0.7342    0.0218  -0.0017  -0.00072  0.00001     0.02 ns    -0.00
  d   10.6912   2.5892    0.3587  -0.0029  -0.01734  0.00003     0.02 cor    0.30
  f    0.3240   0.0693    0.0011  -0.0006   0.00006 -0.00001    0.01
 sum  12.8998   3.9425    0.3913  -0.0053  -0.01800  0.00004    -0.76 v+c   -0.46
 E_band         2.15487443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0099   0.0001  -0.00000 -0.00000     0.78 s     -1.76
  p    1.6162   0.7912    0.0244  -0.0012  -0.00072  0.00001     0.02 ns     0.01
  d   15.9073   3.5850    0.6812   0.0191  -0.02488 -0.00069    -0.26 cor   -1.76
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0350   5.0325    0.7164   0.0174  -0.02554 -0.00069     0.54 v+c   -1.21
 E_band         2.79605919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2072   0.6183    0.0102   0.0025  -0.00000 -0.00000    14.90 s    -26.46
  p    1.6087   0.8218    0.0223   0.0024  -0.00067 -0.00002    -0.06 ns     0.12
  d   21.5578   4.6089    1.3200   0.2687   0.07560 -0.00428    -2.79 cor  -26.35
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6722   6.1124    1.3536   0.2733   0.07499 -0.00430    12.06 v+c  -14.29
 E_band         3.44804478 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3287   9.0000             0.0239           -0.00080
 E_band         4.87960069 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960405289411932     
 <SCF>:   QEL    21.894276725654887     
 <SCF>:   QEL    22.985987415096570     
 <SCF>:   QEL    24.062933312017865     
 <SCF>:   QEL    13.017579865778337     
 <SCF>:   QEL    21.942468595227783     
 <SCF>:   QEL    23.032507331232079     
 <SCF>:   QEL    24.112362801300332     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96041  -0.03959   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11236   0.11236  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456241

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751035
 *******************************************************************************

     rms-error for type  1:  V =  3.3564D-05     B =  2.7986D-05
     rms-error for type  2:  V =  4.6377D-05     B =  6.9212D-05
     rms-error for type  3:  V =  1.5070D-05     B =  2.3620D-04
     rms-error for type  4:  V =  3.1081D-05     B =  2.9049D-04
     rms-error for type  5:  V =  2.5152D-05     B =  5.2678D-05
     rms-error for type  6:  V =  5.2635D-06     B =  5.0458D-05
     rms-error for type  7:  V =  4.9790D-06     B =  1.1227D-04
     rms-error for type  8:  V =  4.8263D-05     B =  5.4838D-04
     iter.  97     average:  V =  4.8263D-05     B =  5.4838D-04

     execution time for last iteration        14.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.483E-04 0.548E-03 EF  0.70087  0.00000 D  27.329 M   0.0239  -0.0008
     ETOT      -3090.30456241    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386301     2     2    core     -
          Al     1  13   2  s  1/2      -6.750440     2     4    core     -
          Al     1  13   2  p  1/2      -3.993500
          Al     1  13   2  p  3/2      -3.961180     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616445     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126771     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682653
          Ti     2  22   2  p  3/2     -31.259651     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681040
          Ti     2  22   3  p  3/2      -1.632960     6    18    core     -

          V      3  23   1  s  1/2    -392.027018     2     2    core     -
          V      3  23   2  s  1/2     -42.982284     2     4    core     -
          V      3  23   2  p  1/2     -36.106654
          V      3  23   2  p  3/2     -35.586361     6    10    core     -
          V      3  23   3  s  1/2      -3.929454     2    12    core     -
          V      3  23   3  p  1/2      -2.073419
          V      3  23   3  p  3/2      -2.012004     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202558     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736269
          Cr     4  24   2  p  3/2     -40.102677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487734     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380805     6    18    core     -

          Al     5  13   1  s  1/2    -109.415221     2     2    core     -
          Al     5  13   2  s  1/2      -6.771714     2     4    core     -
          Al     5  13   2  p  1/2      -4.015032
          Al     5  13   2  p  3/2      -3.982674     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162929     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718522
          Ti     6  22   2  p  3/2     -31.295534     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707591
          Ti     6  22   3  p  3/2      -1.659308     6    18    core     -

          V      7  23   1  s  1/2    -392.057552     2     2    core     -
          V      7  23   2  s  1/2     -43.013532     2     4    core     -
          V      7  23   2  p  1/2     -36.137806
          V      7  23   2  p  3/2     -35.617516     6    10    core     -
          V      7  23   3  s  1/2      -3.955789     2    12    core     -
          V      7  23   3  p  1/2      -2.098376
          V      7  23   3  p  3/2      -2.036800     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221156     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065366     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753677
          Cr     8  24   2  p  3/2     -40.120076     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503353     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472400
          Cr     8  24   3  p  3/2      -2.395608     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631253      -345271.215    -0.997
   1   1s1/2  1/2  -1   2    -109.38628976       345271.232     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045193       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75042719        23336.116     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119424        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118450        -1182.109    -0.332
   1   2p1/2 -1/2   1   5      -3.99349479        -6003.906     0.332
   1   2p3/2  1/2  -2   3      -3.96117477         1180.324     0.334
   1   2p1/2  1/2   1   3      -3.99350452         6005.690    -0.334
   1   2p3/2  3/2  -2   3      -3.96116504         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61645008     -1761355.716    -0.992
   2   1s1/2  1/2  -1   2    -355.61643926      1761355.773     0.992
                                                      0.057    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695319      -154129.170    -0.999
   2   2s1/2  1/2  -1   3     -38.12658871       154131.111     0.999
                                                      1.941    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979672       -25846.376    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969933        -8620.501    -0.332
   2   2p1/2 -1/2   1   5     -31.68260518       -45063.409     0.331
   2   2p3/2  1/2  -2   3     -31.25960199         8610.536     0.333
   2   2p1/2  1/2   1   3     -31.68270069        45073.041    -0.333
   2   2p3/2  3/2  -2   3     -31.25950469        25846.705     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36525908       -21218.395    -1.000
   2   3s1/2  1/2  -1   3      -3.36419183        21218.111     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63348714        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63313022        -1007.401    -0.314
   2   3p1/2 -1/2   1   5      -1.68086862        -5166.973     0.313
   2   3p3/2  1/2  -2   3      -1.63277856          970.849     0.353
   2   3p1/2  1/2   1   3      -1.68122079         5203.592    -0.352
   2   3p3/2  3/2  -2   3      -1.63243194         2965.589     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.701
                                      (S)             1.714
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000846

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702553     -2023733.205    -0.991
   3   1s1/2  1/2  -1   2    -392.02701075      2023733.420     0.991
                                                      0.215    -0.000

   3   2s1/2 -1/2  -1   7     -42.98300352      -180154.143    -0.998
   3   2s1/2  1/2  -1   3     -42.98156458       180162.023     0.998
                                                      7.879    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692869       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58654960       -10110.565    -0.331
   3   2p1/2 -1/2   1   5     -36.10646909       -52995.709     0.330
   3   2p3/2  1/2  -2   3     -35.58617105        10073.646     0.335
   3   2p1/2  1/2   1   3     -36.10683983        53031.277    -0.334
   3   2p3/2  3/2  -2   3     -35.58579304        30276.806     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93132683       -25386.765    -1.000
   3   3s1/2  1/2  -1   3      -3.92758185        25384.345     1.000
                                                     -2.420     0.000

   3   3p3/2 -3/2  -2  14      -2.01383703        -3598.885    -1.000
   3   3p3/2 -1/2  -2   4      -2.01256502        -1265.252    -0.279
   3   3p1/2 -1/2   1   5      -2.07285603        -6255.063     0.278
   3   3p3/2  1/2  -2   4      -2.01134468         1144.311     0.385
   3   3p1/2  1/2   1   4      -2.07407996         6376.557    -0.385
   3   3p3/2  3/2  -2   3      -2.01017018         3598.317     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.644
                                      (S)             5.675
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001140

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20257120     -2312158.884    -0.990
   4   1s1/2  1/2  -1   2    -430.20254389      2312159.360     0.990
                                                      0.476    -0.000

   4   2s1/2 -1/2  -1   7     -48.04943456      -209101.309    -0.998
   4   2s1/2  1/2  -1   3     -48.04668736       209116.535     0.998
                                                     15.226    -0.000

   4   2p3/2 -3/2  -2   9     -40.10375579       -35185.185    -0.998
   4   2p3/2 -1/2  -2   3     -40.10303522       -11762.467    -0.330
   4   2p1/2 -1/2   1   5     -40.73591873       -61850.647     0.329
   4   2p3/2  1/2  -2   3     -40.10231626        11695.515     0.336
   4   2p1/2  1/2   1   3     -40.73662193        61914.990    -0.335
   4   2p3/2  3/2  -2   3     -40.10159887        35187.755     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49096630       -29941.918    -1.000
   4   3s1/2  1/2  -1   3      -4.48450271        29935.407     1.000
                                                     -6.512     0.000

   4   3p3/2 -3/2  -2  14      -2.38394910        -4284.813    -1.000
   4   3p3/2 -1/2  -2   4      -2.38173535        -1538.918    -0.257
   4   3p1/2 -1/2   1   5      -2.45657092        -7450.147     0.257
   4   3p3/2  1/2  -2   4      -2.37964591         1340.754     0.403
   4   3p1/2  1/2   1   4      -2.45866973         7649.774    -0.403
   4   3p3/2  3/2  -2   3      -2.37766195         4283.348     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.148
                                      (S)             9.190
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000777

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41521798      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41522437       345275.735     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.77171313       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77171504        23352.237     1.000
                                                      0.029    -0.000

   5   2p3/2 -3/2  -2  18      -3.98267348        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98267390        -1182.461    -0.333
   5   2p1/2 -1/2   1   5      -4.01503212        -6011.300     0.333
   5   2p3/2  1/2  -2   3      -3.98267431         1182.537     0.333
   5   2p1/2  1/2   1   3      -4.01503168         6011.217    -0.333
   5   2p3/2  3/2  -2   2      -3.98267472         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000187     -1761353.556    -0.992
   6   1s1/2  1/2  -1   2    -355.64998824      1761353.617     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16294949      -154128.555    -0.999
   6   2s1/2  1/2  -1   2     -38.16290758       154128.718     0.999
                                                      0.163    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555341       -25845.819    -0.998
   6   2p3/2 -1/2  -2   4     -31.29554048        -8615.940    -0.333
   6   2p1/2 -1/2   1   5     -31.71851571       -45066.316     0.332
   6   2p3/2  1/2  -2   3     -31.29552754         8614.614     0.333
   6   2p1/2  1/2   1   3     -31.71852852        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29551461        25845.845     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338452       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39324943        21260.991     1.000
                                                      0.077    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937994        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933215         -994.329    -0.331
   6   3p1/2 -1/2   1   5      -1.70756732        -5200.283     0.330
   6   3p3/2  1/2  -2   3      -1.65928445          989.383     0.336
   6   3p1/2  1/2   1   3      -1.70761483         5205.192    -0.336
   6   3p3/2  3/2  -2   3      -1.65923684         2975.553     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.298
                                      (S)             0.301
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000254

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755645     -2023733.711    -0.991
   7   1s1/2  1/2  -1   2    -392.05754790      2023733.690     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01329982      -180159.455    -0.998
   7   2s1/2  1/2  -1   3     -43.01376451       180156.848     0.998
                                                     -2.608     0.000

   7   2p3/2 -3/2  -2   9     -35.61733542       -30276.196    -0.998
   7   2p3/2 -1/2  -2   3     -35.61745585       -10086.124    -0.333
   7   2p1/2 -1/2   1   5     -36.13786452       -53018.890     0.332
   7   2p3/2  1/2  -2   3     -35.61757633        10097.871     0.332
   7   2p1/2  1/2   1   3     -36.13774665        53007.591    -0.331
   7   2p3/2  3/2  -2   3     -35.61769686        30275.753     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95519308       -25416.934    -1.000
   7   3s1/2  1/2  -1   3      -3.95638421        25417.845     1.000
                                                      0.911    -0.000

   7   3p3/2 -3/2  -2  14      -2.03622089        -3606.273    -1.000
   7   3p3/2 -1/2  -2   4      -2.03660195        -1183.593    -0.350
   7   3p1/2 -1/2   1   5      -2.09857422        -6352.942     0.350
   7   3p3/2  1/2  -2   3      -2.03698777         1221.710     0.316
   7   3p1/2  1/2   1   3      -2.09818699         6314.598    -0.316
   7   3p3/2  3/2  -2   3      -2.03737854         3606.501     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.708
                                      (S)            -1.717
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000215

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22113631     -2312163.422    -0.990
   8   1s1/2  1/2  -1   2    -430.22117515      2312162.132     0.990
                                                     -1.290     0.000

   8   2s1/2 -1/2  -1   7     -48.06141659      -209132.573    -0.998
   8   2s1/2  1/2  -1   3     -48.06931489       209088.610     0.998
                                                    -43.964     0.000

   8   2p3/2 -3/2  -2   9     -40.11698261       -35190.621    -0.998
   8   2p3/2 -1/2  -2   4     -40.11903194       -11634.320    -0.341
   8   2p1/2 -1/2   1   5     -40.75469828       -61974.641     0.340
   8   2p3/2  1/2  -2   3     -40.12109425        11826.376     0.324
   8   2p1/2  1/2   1   3     -40.75268160        61790.123    -0.323
   8   2p3/2  3/2  -2   3     -40.12316980        35183.196     0.998
                                                      0.112     0.000

   8   3s1/2 -1/2  -1  11      -4.49409588       -29944.321    -1.000
   8   3s1/2  1/2  -1   3      -4.51261118        29963.455     1.000
                                                     19.134    -0.000

   8   3p3/2 -3/2  -2  14      -2.38661214        -4286.054    -1.000
   8   3p3/2 -1/2  -2   4      -2.39174637        -1234.940    -0.516
   8   3p1/2 -1/2   1   5      -2.47627640        -7765.384     0.516
   8   3p3/2  1/2  -2   4      -2.39760109         1812.040     0.104
   8   3p1/2  1/2   1   4      -2.47039411         7183.956    -0.104
   8   3p3/2  3/2  -2   3      -2.40460497         4290.382     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.006
                                      (S)           -26.120
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001660


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340625420
                  INT       -0.0340625420     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002329009
                  INT       -0.0002329009     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000082693
                  INT        0.0000082693     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122521873
                  INT       -0.0122521873     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021919248
                  INT       -0.0021919248     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001041471
                  INT       -0.0001041471     RAT   1.0000000000
 IT   3  charge   DNS        0.0100560627
                  INT        0.0100560627     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051532643
                  INT       -0.0051532643     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000862477
                  INT        0.0000862477     RAT   1.0000000000
 IT   4  charge   DNS        0.0164310241
                  INT        0.0164310241     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044424366
                  INT       -0.0044424366     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000163706
                  INT       -0.0000163706     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338669968
                  INT       -0.0338669968     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003928833
                  INT       -0.0003928833     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000018590
                  INT        0.0000018590     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560825952
                  INT       -0.0560825952     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012994721
                  INT       -0.0012994721     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000065634
                  INT        0.0000065634     RAT   1.0000000000
 IT   7  charge   DNS       -0.0556951798
                  INT       -0.0556951798     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003714459
                  INT       -0.0003714459     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001263505
                  INT       -0.0001263505     RAT   1.0000000000
 IT   8  charge   DNS       -0.0441788881
                  INT       -0.0441788881     RAT   1.0000000000
 IT   8  spin     DNS        0.0067352574
                  INT        0.0067352574     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006928561
                  INT       -0.0006928561     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003214
 <SCF>:     TOTDOSEF    27.3275708171  TOTDOSEFX   27.3275708171

 <CHRDNS>:  TOTNOS       9.0000003214  DQ           0.0000003214
 <CHRDNS>:  TOTDOS      27.3275708171  TOTDOSX     27.3275708171


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000032 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70087096


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0027  -0.0006  -0.00000  0.00000    -1.91 s      0.00
  p    1.3749   1.5323    0.0361  -0.0012   0.00056 -0.00002    -0.00 ns     0.00
  d    1.3444   0.3159    0.0565   0.0011  -0.00126 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0124   0.0008  -0.00021  0.00002   -0.01
 sum   3.1787   2.9604    0.1077   0.0001  -0.00091 -0.00002    -1.93 v+c   -1.93
 E_band         1.28620274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0023  -0.0006  -0.00000  0.00000    -3.47 s      1.71
  p    2.3255   0.6544   -0.0071  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5289   2.6100   -1.0201  -0.0182   0.05536 -0.00034    -0.02 cor    1.70
  f    0.3588   0.0666    0.0116   0.0007  -0.00007  0.00002   -0.01
 sum  20.3425   3.8943   -1.0132  -0.0193   0.05519 -0.00038    -3.56 v+c   -1.86
 E_band         2.23376740 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1249   0.6070    0.0025  -0.0011  -0.00000  0.00000    -6.20 s      5.67
  p    2.1419   0.7211    0.0064  -0.0020   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9947   3.5947   -0.3217  -0.0595   0.01534  0.00085     0.44 cor    5.64
  f    0.3474   0.0633    0.0114   0.0007  -0.00009  0.00002   -0.01
 sum  18.6088   4.9860   -0.3014  -0.0620   0.01529  0.00083    -5.80 v+c   -0.16
 E_band         2.88156466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0026  -0.0014  -0.00000  0.00000    -8.19 s      9.19
  p    2.0726   0.7644    0.0119  -0.0024   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6273   4.5968    0.3084  -0.0938  -0.01147  0.00080     0.69 cor    9.15
  f    0.3357   0.0605    0.0112   0.0007  -0.00009  0.00002   -0.01
 sum  16.1596   6.0629    0.3341  -0.0970  -0.01147  0.00078    -7.52 v+c    1.63
 E_band         3.50838996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0124   0.0004  -0.00000 -0.00000     1.38 s      0.05
  p    1.3073   1.5378    0.0345  -0.0004  -0.00051  0.00001     0.01 ns     0.00
  d    1.7662   0.3787   -0.0117  -0.0021   0.00127 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6131   3.0176    0.0356  -0.0026   0.00082 -0.00000     1.41 v+c    1.46
 E_band         1.25940441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.5497    0.0095  -0.0002  -0.00000  0.00000    -0.80 s      0.30
  p    1.6880   0.7342    0.0215  -0.0017  -0.00071  0.00001     0.02 ns    -0.00
  d   10.6905   2.5892    0.3535  -0.0028  -0.01709  0.00003     0.02 cor    0.30
  f    0.3240   0.0693    0.0011  -0.0005   0.00006 -0.00001    0.01
 sum  12.8990   3.9425    0.3855  -0.0053  -0.01775  0.00003    -0.75 v+c   -0.46
 E_band         2.15487188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0098   0.0001  -0.00000 -0.00000     0.75 s     -1.72
  p    1.6160   0.7912    0.0240  -0.0012  -0.00071  0.00001     0.02 ns     0.01
  d   15.9065   3.5850    0.6711   0.0186  -0.02454 -0.00068    -0.26 cor   -1.71
  f    0.3110   0.0663    0.0009  -0.0005   0.00006 -0.00001    0.01
 sum  18.0341   5.0325    0.7058   0.0170  -0.02519 -0.00068     0.52 v+c   -1.19
 E_band         2.79605429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0100   0.0025  -0.00000 -0.00000    14.71 s    -26.12
  p    1.6085   0.8218    0.0220   0.0024  -0.00067 -0.00002    -0.05 ns     0.11
  d   21.5603   4.6089    1.3029   0.2652   0.07459 -0.00422    -2.75 cor  -26.01
  f    0.2986   0.0633    0.0011  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6745   6.1124    1.3360   0.2697   0.07398 -0.00425    11.90 v+c  -14.11
 E_band         3.44806096 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3276   9.0000             0.0237           -0.00079
 E_band         4.87960028 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960402372176793     
 <SCF>:   QEL    21.894279424482637     
 <SCF>:   QEL    22.985988032305272     
 <SCF>:   QEL    24.062934103809859     
 <SCF>:   QEL    13.017579955985964     
 <SCF>:   QEL    21.942468321294974     
 <SCF>:   QEL    23.032506888757805     
 <SCF>:   QEL    24.112367950419735     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96040  -0.03960   0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06293   0.06293  -0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251   0.00000    2   0.00959  -0.00672
       8   721  24  24.11237   0.11237   0.00000    2   0.00959  -0.00672

     total energy       -3090.30456222

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  4.5503D-05     B =  2.9046D-05
     rms-error for type  2:  V =  3.4162D-05     B =  6.9568D-05
     rms-error for type  3:  V =  2.0073D-05     B =  2.4249D-04
     rms-error for type  4:  V =  3.7824D-05     B =  2.9641D-04
     rms-error for type  5:  V =  2.8838D-05     B =  5.3116D-05
     rms-error for type  6:  V =  4.9286D-06     B =  4.8945D-05
     rms-error for type  7:  V =  4.5561D-06     B =  1.2100D-04
     rms-error for type  8:  V =  3.8844D-05     B =  5.3709D-04
     iter.  98     average:  V =  4.5503D-05     B =  5.3709D-04

     execution time for last iteration        14.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.455E-04 0.537E-03 EF  0.70087 -0.00000 D  27.328 M   0.0237  -0.0008
     ETOT      -3090.30456222    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386305     2     2    core     -
          Al     1  13   2  s  1/2      -6.750441     2     4    core     -
          Al     1  13   2  p  1/2      -3.993502
          Al     1  13   2  p  3/2      -3.961182     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616457     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126774     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682657
          Ti     2  22   2  p  3/2     -31.259655     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364722     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681036
          Ti     2  22   3  p  3/2      -1.632956     6    18    core     -

          V      3  23   1  s  1/2    -392.027037     2     2    core     -
          V      3  23   2  s  1/2     -42.982293     2     4    core     -
          V      3  23   2  p  1/2     -36.106664
          V      3  23   2  p  3/2     -35.586371     6    10    core     -
          V      3  23   3  s  1/2      -3.929456     2    12    core     -
          V      3  23   3  p  1/2      -2.073421
          V      3  23   3  p  3/2      -2.012005     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202589     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736285
          Cr     4  24   2  p  3/2     -40.102694     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487737     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380808     6    18    core     -

          Al     5  13   1  s  1/2    -109.415225     2     2    core     -
          Al     5  13   2  s  1/2      -6.771718     2     4    core     -
          Al     5  13   2  p  1/2      -4.015036
          Al     5  13   2  p  3/2      -3.982678     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650006     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162932     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718527
          Ti     6  22   2  p  3/2     -31.295539     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393318     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707593
          Ti     6  22   3  p  3/2      -1.659310     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013538     2     4    core     -
          V      7  23   2  p  1/2     -36.137812
          V      7  23   2  p  3/2     -35.617523     6    10    core     -
          V      7  23   3  s  1/2      -3.955791     2    12    core     -
          V      7  23   3  p  1/2      -2.098378
          V      7  23   3  p  3/2      -2.036802     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221211     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065405     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753718
          Cr     8  24   2  p  3/2     -40.120117     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503371     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472417
          Cr     8  24   3  p  3/2      -2.395625     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631589      -345271.219    -0.997
   1   1s1/2  1/2  -1   2    -109.38629374       345271.236     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045353       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75042945        23336.116     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96119576        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118628        -1182.085    -0.332
   1   2p1/2 -1/2   1   5      -3.99349682        -6003.930     0.332
   1   2p3/2  1/2  -2   3      -3.96117680         1180.347     0.334
   1   2p1/2  1/2   1   3      -3.99350630         6005.667    -0.334
   1   2p3/2  3/2  -2   3      -3.96116734         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61646267     -1761355.730    -0.992
   2   1s1/2  1/2  -1   2    -355.61645214      1761355.786     0.992
                                                      0.056    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695114      -154129.215    -0.999
   2   2s1/2  1/2  -1   3     -38.12659647       154131.104     0.999
                                                      1.889    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979674       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970198        -8620.368    -0.332
   2   2p1/2 -1/2   1   5     -31.68261050       -45063.547     0.331
   2   2p3/2  1/2  -2   3     -31.25960726         8610.671     0.333
   2   2p1/2  1/2   1   3     -31.68270344        45072.920    -0.333
   2   2p3/2  3/2  -2   3     -31.25951258        25846.705     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36524094       -21218.396    -1.000
   2   3s1/2  1/2  -1   3      -3.36420230        21218.121     1.000
                                                     -0.276     0.000

   2   3p3/2 -3/2  -2  14      -1.63346914        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63312191        -1006.882    -0.314
   2   3p1/2 -1/2   1   5      -1.68086919        -5167.496     0.314
   2   3p3/2  1/2  -2   3      -1.63277965          971.307     0.352
   2   3p1/2  1/2   1   3      -1.68121194         5203.134    -0.352
   2   3p3/2  3/2  -2   3      -1.63244218         2965.591     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.656
                                      (S)             1.669
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000824

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02704401     -2023733.221    -0.991
   3   1s1/2  1/2  -1   2    -392.02702961      2023733.430     0.991
                                                      0.209    -0.000

   3   2s1/2 -1/2  -1   7     -42.98298975      -180154.291    -0.998
   3   2s1/2  1/2  -1   3     -42.98159706       180161.916     0.998
                                                      7.626    -0.000

   3   2p3/2 -3/2  -2   9     -35.58692090       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655400       -10109.970    -0.331
   3   2p1/2 -1/2   1   5     -36.10648554       -52996.291     0.330
   3   2p3/2  1/2  -2   3     -35.58618761        10074.237     0.335
   3   2p1/2  1/2   1   3     -36.10684437        53030.717    -0.334
   3   2p3/2  3/2  -2   3     -35.58582172        30276.789     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93126827       -25386.736    -1.000
   3   3s1/2  1/2  -1   3      -3.92764361        25384.395     1.000
                                                     -2.341     0.000

   3   3p3/2 -3/2  -2  14      -2.01377957        -3598.877    -1.000
   3   3p3/2 -1/2  -2   4      -2.01254999        -1262.974    -0.280
   3   3p1/2 -1/2   1   5      -2.07287400        -6257.354     0.280
   3   3p3/2  1/2  -2   4      -2.01136871         1145.928     0.383
   3   3p1/2  1/2   1   4      -2.07405874         6374.936    -0.383
   3   3p3/2  3/2  -2   3      -2.01023048         3598.329     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.463
                                      (S)             5.493
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001104

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20260218     -2312158.916    -0.990
   4   1s1/2  1/2  -1   2    -430.20257565      2312159.376     0.990
                                                      0.460    -0.000

   4   2s1/2 -1/2  -1   7     -48.04940145      -209101.611    -0.998
   4   2s1/2  1/2  -1   3     -48.04674971       209116.306     0.998
                                                     14.695    -0.000

   4   2p3/2 -3/2  -2   9     -40.10373497       -35185.238    -0.998
   4   2p3/2 -1/2  -2   3     -40.10303947       -11761.296    -0.330
   4   2p1/2 -1/2   1   5     -40.73594761       -61851.789     0.329
   4   2p3/2  1/2  -2   3     -40.10234546        11696.668     0.336
   4   2p1/2  1/2   1   3     -40.73662639        61913.900    -0.334
   4   2p3/2  3/2  -2   3     -40.10165293        35187.719     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49085644       -29941.819    -1.000
   4   3s1/2  1/2  -1   3      -4.48461740        29935.535     1.000
                                                     -6.284     0.000

   4   3p3/2 -3/2  -2  14      -2.38384214        -4284.791    -1.000
   4   3p3/2 -1/2  -2   4      -2.38170933        -1534.657    -0.260
   4   3p1/2 -1/2   1   5      -2.45660160        -7454.441     0.260
   4   3p3/2  1/2  -2   4      -2.37969205         1343.411     0.401
   4   3p1/2  1/2   1   4      -2.45862793         7647.098    -0.401
   4   3p3/2  3/2  -2   3      -2.37777335         4283.377     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.831
                                      (S)             8.871
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000751

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41522182      -345275.716    -0.997
   5   1s1/2  1/2  -1   2    -109.41522791       345275.737     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77171700       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77171872        23352.235     1.000
                                                      0.028    -0.000

   5   2p3/2 -3/2  -2  18      -3.98267718        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98267753        -1182.466    -0.333
   5   2p1/2 -1/2   1   5      -4.01503569        -6011.294     0.333
   5   2p3/2  1/2  -2   3      -3.98267789         1182.532     0.333
   5   2p1/2  1/2   1   3      -4.01503532         6011.223    -0.333
   5   2p3/2  3/2  -2   2      -3.98267824         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001306     -1761353.568    -0.992
   6   1s1/2  1/2  -1   2    -355.64999984      1761353.627     0.992
                                                      0.059    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295315      -154128.568    -0.999
   6   2s1/2  1/2  -1   2     -38.16291161       154128.731     0.999
                                                      0.163    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555781       -25845.822    -0.998
   6   2p3/2 -1/2  -2   4     -31.29554503        -8615.933    -0.333
   6   2p1/2 -1/2   1   5     -31.71852048       -45066.329     0.332
   6   2p3/2  1/2  -2   3     -31.29553225         8614.623     0.333
   6   2p1/2  1/2   1   3     -31.71853313        45067.614    -0.332
   6   2p3/2  3/2  -2   2     -31.29551947        25845.848     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338524       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39325163        21260.988     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938060        -2975.518    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933339         -994.298    -0.331
   6   3p1/2 -1/2   1   5      -1.70756913        -5200.313     0.330
   6   3p3/2  1/2  -2   3      -1.65928628          989.413     0.336
   6   3p1/2  1/2   1   3      -1.70761607         5205.163    -0.336
   6   3p3/2  3/2  -2   3      -1.65923925         2975.552     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.296
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000248

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757005     -2023733.723    -0.991
   7   1s1/2  1/2  -1   2    -392.05756175      2023733.704     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01331768      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01375800       180156.931     0.998
                                                     -2.472     0.000

   7   2p3/2 -3/2  -2   9     -35.61735149       -30276.188    -0.998
   7   2p3/2 -1/2  -2   3     -35.61746558       -10086.434    -0.333
   7   2p1/2 -1/2   1   5     -36.13786802       -53018.599     0.332
   7   2p3/2  1/2  -2   3     -35.61757971        10097.563     0.332
   7   2p1/2  1/2   1   3     -36.13775637        53007.896    -0.331
   7   2p3/2  3/2  -2   3     -35.61769389        30275.768     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95522689       -25416.956    -1.000
   7   3s1/2  1/2  -1   3      -3.95635531        25417.821     1.000
                                                      0.865    -0.000

   7   3p3/2 -3/2  -2  14      -2.03625395        -3606.278    -1.000
   7   3p3/2 -1/2  -2   4      -2.03661514        -1184.545    -0.349
   7   3p1/2 -1/2   1   5      -2.09856603        -6351.984     0.349
   7   3p3/2  1/2  -2   3      -2.03698062         1220.650     0.317
   7   3p1/2  1/2   1   3      -2.09819922         6315.663    -0.317
   7   3p3/2  3/2  -2   3      -2.03735052         3606.496     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.618
                                      (S)            -1.626
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000202

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22119247     -2312163.426    -0.990
   8   1s1/2  1/2  -1   2    -430.22123015      2312162.173     0.990
                                                     -1.253     0.000

   8   2s1/2 -1/2  -1   7     -48.06156825      -209131.988    -0.998
   8   2s1/2  1/2  -1   3     -48.06924151       209089.276     0.998
                                                    -42.712     0.000

   8   2p3/2 -3/2  -2   9     -40.11711194       -35190.524    -0.998
   8   2p3/2 -1/2  -2   4     -40.11910323       -11636.982    -0.341
   8   2p1/2 -1/2   1   5     -40.75471016       -61972.104     0.340
   8   2p3/2  1/2  -2   3     -40.12110678        11823.564     0.324
   8   2p1/2  1/2   1   3     -40.75275095        61792.845    -0.323
   8   2p3/2  3/2  -2   3     -40.12312282        35183.310     0.998
                                                      0.109     0.000

   8   3s1/2 -1/2  -1  11      -4.49437742       -29944.650    -1.000
   8   3s1/2  1/2  -1   3      -4.51236528        29963.239     1.000
                                                     18.589    -0.000

   8   3p3/2 -3/2  -2  14      -2.38688492        -4286.127    -1.000
   8   3p3/2 -1/2  -2   4      -2.39189466        -1238.314    -0.511
   8   3p1/2 -1/2   1   5      -2.47616094        -7761.972     0.511
   8   3p3/2  1/2  -2   4      -2.39759018         1798.403     0.111
   8   3p1/2  1/2   1   4      -2.47043864         7197.680    -0.111
   8   3p3/2  3/2  -2   3      -2.40436520         4290.332     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -25.266
                                      (S)           -25.376
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001616


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340662545
                  INT       -0.0340662545     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002265433
                  INT       -0.0002265433     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000080442
                  INT        0.0000080442     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122337479
                  INT       -0.0122337479     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021304581
                  INT       -0.0021304581     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001013080
                  INT       -0.0001013080     RAT   1.0000000000
 IT   3  charge   DNS        0.0100567304
                  INT        0.0100567304     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049997410
                  INT       -0.0049997410     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000834378
                  INT        0.0000834378     RAT   1.0000000000
 IT   4  charge   DNS        0.0164322193
                  INT        0.0164322193     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043122396
                  INT       -0.0043122396     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157256
                  INT       -0.0000157256     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338682004
                  INT       -0.0338682004     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003817082
                  INT       -0.0003817082     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017849
                  INT        0.0000017849     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560886497
                  INT       -0.0560886497     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012635368
                  INT       -0.0012635368     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000062173
                  INT        0.0000062173     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557102156
                  INT       -0.0557102156     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003692280
                  INT       -0.0003692280     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001223837
                  INT       -0.0001223837     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442386690
                  INT       -0.0442386690     RAT   1.0000000000
 IT   8  spin     DNS        0.0065344545
                  INT        0.0065344545     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006740282
                  INT       -0.0006740282     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999945055
 <SCF>:     TOTDOSEF    27.3255127912  TOTDOSEFX   27.3255127912

 <CHRDNS>:  TOTNOS       8.9999945055  DQ          -0.0000054945
 <CHRDNS>:  TOTDOS      27.3255127912  TOTDOSX     27.3255127912


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000549 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.70087116


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0026  -0.0006  -0.00000  0.00000    -1.85 s      0.00
  p    1.3747   1.5323    0.0350  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.3444   0.3159    0.0549   0.0011  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0120   0.0008  -0.00020  0.00001   -0.01
 sum   3.1785   2.9604    0.1045   0.0001  -0.00089 -0.00002    -1.87 v+c   -1.87
 E_band         1.28619590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0023  -0.0006  -0.00000  0.00000    -3.38 s      1.67
  p    2.3250   0.6544   -0.0070  -0.0012  -0.00010 -0.00005    -0.06 ns    -0.01
  d   17.5246   2.6100   -0.9895  -0.0177   0.05376 -0.00033    -0.02 cor    1.66
  f    0.3588   0.0666    0.0113   0.0007  -0.00007  0.00002   -0.01
 sum  20.3377   3.8943   -0.9830  -0.0188   0.05359 -0.00037    -3.46 v+c   -1.80
 E_band         2.23377440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0024  -0.0011  -0.00000  0.00000    -6.02 s      5.49
  p    2.1414   0.7211    0.0061  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9915   3.5947   -0.3124  -0.0577   0.01499  0.00083     0.43 cor    5.46
  f    0.3474   0.0633    0.0111   0.0007  -0.00009  0.00002   -0.01
 sum  18.6051   4.9860   -0.2927  -0.0601   0.01494  0.00080    -5.63 v+c   -0.16
 E_band         2.88156160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0025  -0.0014  -0.00000  0.00000    -7.93 s      8.87
  p    2.0721   0.7644    0.0115  -0.0023   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6252   4.5968    0.2978  -0.0907  -0.01097  0.00078     0.67 cor    8.83
  f    0.3357   0.0605    0.0108   0.0006  -0.00008  0.00002   -0.01
 sum  16.1571   6.0629    0.3226  -0.0938  -0.01096  0.00076    -7.28 v+c    1.55
 E_band         3.50839543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0121   0.0004  -0.00000 -0.00000     1.33 s      0.05
  p    1.3071   1.5378    0.0335  -0.0004  -0.00050  0.00001     0.01 ns     0.00
  d    1.7659   0.3787   -0.0114  -0.0020   0.00123 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6126   3.0176    0.0344  -0.0026   0.00079 -0.00000     1.36 v+c    1.41
 E_band         1.25940198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0092  -0.0002  -0.00000  0.00000    -0.79 s      0.30
  p    1.6877   0.7342    0.0207  -0.0016  -0.00069  0.00001     0.02 ns    -0.00
  d   10.6893   2.5892    0.3425  -0.0028  -0.01658  0.00003     0.02 cor    0.29
  f    0.3240   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8973   3.9425    0.3734  -0.0052  -0.01722  0.00003    -0.74 v+c   -0.44
 E_band         2.15486754 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0095   0.0001  -0.00000 -0.00000     0.70 s     -1.63
  p    1.6157   0.7912    0.0232  -0.0012  -0.00069  0.00001     0.02 ns     0.01
  d   15.9050   3.5850    0.6500   0.0178  -0.02383 -0.00065    -0.25 cor   -1.62
  f    0.3110   0.0663    0.0008  -0.0005   0.00006 -0.00001    0.01
 sum  18.0322   5.0325    0.6836   0.0162  -0.02446 -0.00065     0.47 v+c   -1.14
 E_band         2.79604487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0097   0.0024  -0.00000 -0.00000    14.28 s    -25.38
  p    1.6082   0.8218    0.0212   0.0023  -0.00065 -0.00002    -0.05 ns     0.11
  d   21.5654   4.6089    1.2662   0.2576   0.07240 -0.00410    -2.67 cor  -25.27
  f    0.2986   0.0633    0.0010  -0.0004   0.00006 -0.00000   -0.00
 sum  23.6793   6.1124    1.2982   0.2620   0.07181 -0.00413    11.55 v+c  -13.71
 E_band         3.44809425 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3255   9.0000             0.0230           -0.00077
 E_band         4.87960095 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960396580471777     
 <SCF>:   QEL    21.894283242822357     
 <SCF>:   QEL    22.985988307999975     
 <SCF>:   QEL    24.062938525633129     
 <SCF>:   QEL    13.017580490381828     
 <SCF>:   QEL    21.942468428718374     
 <SCF>:   QEL    23.032506014993359     
 <SCF>:   QEL    24.112374563317008     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96040  -0.03960  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03251   0.03251  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11237   0.11237  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456180

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751036
 *******************************************************************************

     rms-error for type  1:  V =  7.6649D-05     B =  2.8958D-05
     rms-error for type  2:  V =  3.8023D-05     B =  6.2914D-05
     rms-error for type  3:  V =  2.6837D-05     B =  2.4648D-04
     rms-error for type  4:  V =  7.9704D-05     B =  3.0694D-04
     rms-error for type  5:  V =  4.2786D-05     B =  5.5391D-05
     rms-error for type  6:  V =  1.9429D-05     B =  4.8563D-05
     rms-error for type  7:  V =  2.2775D-05     B =  1.3602D-04
     rms-error for type  8:  V =  3.1457D-05     B =  5.1395D-04
     iter.  99     average:  V =  7.9704D-05     B =  5.1395D-04

     execution time for last iteration        14.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.797E-04 0.514E-03 EF  0.70087  0.00000 D  27.326 M   0.0230  -0.0008
     ETOT      -3090.30456180    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386309     2     2    core     -
          Al     1  13   2  s  1/2      -6.750443     2     4    core     -
          Al     1  13   2  p  1/2      -3.993503
          Al     1  13   2  p  3/2      -3.961183     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616473     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126778     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682663
          Ti     2  22   2  p  3/2     -31.259660     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364719     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681033
          Ti     2  22   3  p  3/2      -1.632953     6    18    core     -

          V      3  23   1  s  1/2    -392.027057     2     2    core     -
          V      3  23   2  s  1/2     -42.982303     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929457     2    12    core     -
          V      3  23   3  p  1/2      -2.073422
          V      3  23   3  p  3/2      -2.012006     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202623     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736303
          Cr     4  24   2  p  3/2     -40.102712     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487739     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Al     5  13   1  s  1/2    -109.415228     2     2    core     -
          Al     5  13   2  s  1/2      -6.771721     2     4    core     -
          Al     5  13   2  p  1/2      -4.015038
          Al     5  13   2  p  3/2      -3.982681     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650019     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162936     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718532
          Ti     6  22   2  p  3/2     -31.295544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393319     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707594
          Ti     6  22   3  p  3/2      -1.659311     6    18    core     -

          V      7  23   1  s  1/2    -392.057581     2     2    core     -
          V      7  23   2  s  1/2     -43.013544     2     4    core     -
          V      7  23   2  p  1/2     -36.137819
          V      7  23   2  p  3/2     -35.617530     6    10    core     -
          V      7  23   3  s  1/2      -3.955793     2    12    core     -
          V      7  23   3  p  1/2      -2.098380
          V      7  23   3  p  3/2      -2.036804     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065433     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753749
          Cr     8  24   2  p  3/2     -40.120148     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503383     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472428
          Cr     8  24   3  p  3/2      -2.395636     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38631951      -345271.223    -0.997
   1   1s1/2  1/2  -1   2    -109.38629777       345271.240     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045502       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75043139        23336.118     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119722        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118791        -1182.069    -0.332
   1   2p1/2 -1/2   1   5      -3.99349864        -6003.947     0.332
   1   2p3/2  1/2  -2   3      -3.96117861         1180.363     0.334
   1   2p1/2  1/2   1   3      -3.99350794         6005.652    -0.334
   1   2p3/2  3/2  -2   3      -3.96116932         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647814     -1761355.746    -0.992
   2   1s1/2  1/2  -1   2    -355.61646782      1761355.800     0.992
                                                      0.055    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695249      -154129.254    -0.999
   2   2s1/2  1/2  -1   3     -38.12660430       154131.108     0.999
                                                      1.854    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979995       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970693        -8620.281    -0.332
   2   2p1/2 -1/2   1   5     -31.68261724       -45063.641     0.331
   2   2p3/2  1/2  -2   3     -31.25961394         8610.762     0.333
   2   2p1/2  1/2   1   3     -31.68270848        45072.842    -0.333
   2   2p3/2  3/2  -2   3     -31.25952099        25846.707     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36522900       -21218.399    -1.000
   2   3s1/2  1/2  -1   3      -3.36420922        21218.129     1.000
                                                     -0.270     0.000

   2   3p3/2 -3/2  -2  14      -1.63345728        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311643        -1006.539    -0.314
   2   3p1/2 -1/2   1   5      -1.68086959        -5167.841     0.314
   2   3p3/2  1/2  -2   3      -1.63278038          971.611     0.352
   2   3p1/2  1/2   1   3      -1.68120613         5202.832    -0.352
   2   3p3/2  3/2  -2   3      -1.63244894         2965.592     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.627
                                      (S)             1.639
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000810

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02706439     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02705025      2023733.443     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98298406      -180154.398    -0.998
   3   2s1/2  1/2  -1   3     -42.98162210       180161.855     0.998
                                                      7.457    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691972       -30275.519    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656092       -10109.575    -0.331
   3   2p1/2 -1/2   1   5     -36.10650050       -52996.682     0.330
   3   2p3/2  1/2  -2   3     -35.58620260        10074.630     0.335
   3   2p1/2  1/2   1   3     -36.10685143        53030.349    -0.334
   3   2p3/2  3/2  -2   3     -35.58584477        30276.780     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93122952       -25386.720    -1.000
   3   3s1/2  1/2  -1   3      -3.92768478        25384.431     1.000
                                                     -2.289     0.000

   3   3p3/2 -3/2  -2  14      -2.01374151        -3598.873    -1.000
   3   3p3/2 -1/2  -2   4      -2.01254005        -1261.467    -0.282
   3   3p1/2 -1/2   1   5      -2.07288612        -6258.871     0.281
   3   3p3/2  1/2  -2   4      -2.01138474         1147.008     0.382
   3   3p1/2  1/2   1   4      -2.07404482         6373.854    -0.382
   3   3p3/2  3/2  -2   3      -2.01027064         3598.337     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.343
                                      (S)             5.372
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001080

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20263621     -2312158.948    -0.990
   4   1s1/2  1/2  -1   2    -430.20261020      2312159.397     0.990
                                                      0.449    -0.000

   4   2s1/2 -1/2  -1   7     -48.04938504      -209101.829    -0.998
   4   2s1/2  1/2  -1   3     -48.04679691       209116.171     0.998
                                                     14.342    -0.000

   4   2p3/2 -3/2  -2   9     -40.10372766       -35185.277    -0.998
   4   2p3/2 -1/2  -2   3     -40.10304886       -11760.518    -0.330
   4   2p1/2 -1/2   1   5     -40.73597350       -61852.557     0.329
   4   2p3/2  1/2  -2   3     -40.10237148        11697.438     0.335
   4   2p1/2  1/2   1   3     -40.73663602        61913.179    -0.334
   4   2p3/2  3/2  -2   3     -40.10169552        35187.698     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49078345       -29941.759    -1.000
   4   3s1/2  1/2  -1   3      -4.48469406        29935.627     1.000
                                                     -6.132     0.000

   4   3p3/2 -3/2  -2  14      -2.38377103        -4284.777    -1.000
   4   3p3/2 -1/2  -2   4      -2.38169201        -1531.833    -0.262
   4   3p1/2 -1/2   1   5      -2.45662242        -7457.287     0.262
   4   3p3/2  1/2  -2   4      -2.37972284         1345.197     0.399
   4   3p1/2  1/2   1   4      -2.45860042         7645.302    -0.399
   4   3p3/2  3/2  -2   3      -2.37784778         4283.397     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.620
                                      (S)             8.659
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000733

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41522478      -345275.718    -0.997
   5   1s1/2  1/2  -1   2    -109.41523067       345275.739     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77172001       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77172162        23352.234     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98268004        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98268035        -1182.470    -0.333
   5   2p1/2 -1/2   1   6      -4.01503847        -6011.291     0.333
   5   2p3/2  1/2  -2   3      -3.98268066         1182.528     0.333
   5   2p1/2  1/2   1   3      -4.01503813         6011.226    -0.333
   5   2p3/2  3/2  -2   2      -3.98268098         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65002499     -1761353.581    -0.992
   6   1s1/2  1/2  -1   2    -355.65001204      1761353.638     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295703      -154128.582    -0.999
   6   2s1/2  1/2  -1   2     -38.16291578       154128.745     0.999
                                                      0.162    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556251       -25845.825    -0.998
   6   2p3/2 -1/2  -2   4     -31.29554984        -8615.929    -0.333
   6   2p1/2 -1/2   1   5     -31.71852546       -45066.341     0.332
   6   2p3/2  1/2  -2   3     -31.29553718         8614.630     0.333
   6   2p1/2  1/2   1   3     -31.71853800        45067.614    -0.332
   6   2p3/2  3/2  -2   2     -31.29552451        25845.851     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338571       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39325321        21260.987     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938101        -2975.519    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933424         -994.276    -0.331
   6   3p1/2 -1/2   1   5      -1.70757040        -5200.335     0.331
   6   3p3/2  1/2  -2   3      -1.65928755          989.435     0.336
   6   3p1/2  1/2   1   3      -1.70761691         5205.141    -0.336
   6   3p3/2  3/2  -2   3      -1.65924096         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.290
                                      (S)             0.292
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758505     -2023733.735    -0.991
   7   1s1/2  1/2  -1   2    -392.05757693      2023733.717     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01333199      -180159.374    -0.998
   7   2s1/2  1/2  -1   3     -43.01375610       180156.993     0.998
                                                     -2.381     0.000

   7   2p3/2 -3/2  -2   9     -35.61736500       -30276.184    -0.998
   7   2p3/2 -1/2  -2   3     -35.61747487       -10086.640    -0.333
   7   2p1/2 -1/2   1   5     -36.13787322       -53018.408     0.332
   7   2p3/2  1/2  -2   3     -35.61758479        10097.358     0.332
   7   2p1/2  1/2   1   3     -36.13776569        53008.101    -0.331
   7   2p3/2  3/2  -2   3     -35.61769475        30275.780     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95524955       -25416.973    -1.000
   7   3s1/2  1/2  -1   3      -3.95633629        25417.807     1.000
                                                      0.834    -0.000

   7   3p3/2 -3/2  -2  14      -2.03627608        -3606.282    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662406        -1185.179    -0.348
   7   3p1/2 -1/2   1   5      -2.09856077        -6351.346     0.348
   7   3p3/2  1/2  -2   3      -2.03697600         1219.948     0.318
   7   3p1/2  1/2   1   3      -2.09820753         6316.370    -0.318
   7   3p3/2  3/2  -2   3      -2.03733205         3606.492     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.557
                                      (S)            -1.565
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000194

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22123919     -2312163.439    -0.990
   8   1s1/2  1/2  -1   2    -430.22127608      2312162.210     0.990
                                                     -1.228     0.000

   8   2s1/2 -1/2  -1   7     -48.06167222      -209131.609    -0.998
   8   2s1/2  1/2  -1   3     -48.06919480       209089.735     0.998
                                                    -41.873     0.000

   8   2p3/2 -3/2  -2   9     -40.11720172       -35190.462    -0.998
   8   2p3/2 -1/2  -2   4     -40.11915414       -11638.767    -0.341
   8   2p1/2 -1/2   1   5     -40.75472137       -61970.409     0.340
   8   2p3/2  1/2  -2   3     -40.12111834        11821.684     0.324
   8   2p1/2  1/2   1   3     -40.75280063        61794.672    -0.323
   8   2p3/2  3/2  -2   3     -40.12309454        35183.390     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49456581       -29944.868    -1.000
   8   3s1/2  1/2  -1   3      -4.51220057        29963.092     1.000
                                                     18.224    -0.000

   8   3p3/2 -3/2  -2  14      -2.38706755        -4286.177    -1.000
   8   3p3/2 -1/2  -2   4      -2.39199331        -1240.635    -0.508
   8   3p1/2 -1/2   1   5      -2.47608431        -7759.626     0.508
   8   3p3/2  1/2  -2   4      -2.39758190         1789.359     0.116
   8   3p1/2  1/2   1   4      -2.47046946         7206.781    -0.115
   8   3p3/2  3/2  -2   3      -2.40420470         4290.299     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.770
                                      (S)           -24.878
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001586


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340687618
                  INT       -0.0340687618     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002222686
                  INT       -0.0002222686     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078928
                  INT        0.0000078928     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122215936
                  INT       -0.0122215936     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020894006
                  INT       -0.0020894006     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000993884
                  INT       -0.0000993884     RAT   1.0000000000
 IT   3  charge   DNS        0.0100569172
                  INT        0.0100569172     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048971104
                  INT       -0.0048971104     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000815712
                  INT        0.0000815712     RAT   1.0000000000
 IT   4  charge   DNS        0.0164325657
                  INT        0.0164325657     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042251286
                  INT       -0.0042251286     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000152893
                  INT       -0.0000152893     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338690457
                  INT       -0.0338690457     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003742210
                  INT       -0.0003742210     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017350
                  INT        0.0000017350     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560928403
                  INT       -0.0560928403     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012394237
                  INT       -0.0012394237     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059868
                  INT        0.0000059868     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557203225
                  INT       -0.0557203225     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003675367
                  INT       -0.0003675367     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001197316
                  INT       -0.0001197316     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442776834
                  INT       -0.0442776834     RAT   1.0000000000
 IT   8  spin     DNS        0.0064003609
                  INT        0.0064003609     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006613721
                  INT       -0.0006613721     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999964436
 <SCF>:     TOTDOSEF    27.3241334902  TOTDOSEFX   27.3241334902

 <CHRDNS>:  TOTNOS       8.9999964436  DQ          -0.0000035564
 <CHRDNS>:  TOTDOS      27.3241334902  TOTDOSX     27.3241334902


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000356 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.70087129


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0026  -0.0006  -0.00000  0.00000    -1.81 s      0.00
  p    1.3746   1.5323    0.0342  -0.0011   0.00053 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0537   0.0011  -0.00120 -0.00001    -0.01 cor    0.01
  f    0.3601   0.0596    0.0118   0.0008  -0.00020  0.00001   -0.01
 sum   3.1783   2.9604    0.1023   0.0001  -0.00087 -0.00002    -1.83 v+c   -1.83
 E_band         1.28619145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.32 s      1.64
  p    2.3247   0.6544   -0.0069  -0.0012  -0.00010 -0.00005    -0.05 ns    -0.01
  d   17.5218   2.6100   -0.9691  -0.0173   0.05268 -0.00033    -0.02 cor    1.63
  f    0.3588   0.0666    0.0111   0.0007  -0.00007  0.00002   -0.01
 sum  20.3345   3.8943   -0.9627  -0.0185   0.05252 -0.00036    -3.40 v+c   -1.77
 E_band         2.23377732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0024  -0.0011  -0.00000  0.00000    -5.89 s      5.37
  p    2.1411   0.7211    0.0059  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9893   3.5947   -0.3061  -0.0565   0.01475  0.00081     0.42 cor    5.34
  f    0.3474   0.0633    0.0109   0.0006  -0.00009  0.00002   -0.01
 sum  18.6026   4.9860   -0.2869  -0.0588   0.01470  0.00079    -5.51 v+c   -0.17
 E_band         2.88155803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0025  -0.0013  -0.00000  0.00000    -7.75 s      8.66
  p    2.0718   0.7644    0.0112  -0.0023   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6238   4.5968    0.2907  -0.0886  -0.01063  0.00076     0.66 cor    8.62
  f    0.3357   0.0605    0.0106   0.0006  -0.00008  0.00002   -0.01
 sum  16.1554   6.0629    0.3150  -0.0916  -0.01063  0.00074    -7.11 v+c    1.51
 E_band         3.50839654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0118   0.0004  -0.00000 -0.00000     1.30 s      0.05
  p    1.3070   1.5378    0.0328  -0.0004  -0.00049  0.00001     0.01 ns     0.00
  d    1.7657   0.3787   -0.0112  -0.0020   0.00120 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6123   3.0176    0.0337  -0.0025   0.00077 -0.00000     1.33 v+c    1.38
 E_band         1.25940018 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0002  -0.00000  0.00000    -0.77 s      0.29
  p    1.6875   0.7343    0.0202  -0.0016  -0.00068  0.00001     0.02 ns    -0.00
  d   10.6884   2.5892    0.3351  -0.0027  -0.01624  0.00003     0.02 cor    0.29
  f    0.3240   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8962   3.9425    0.3654  -0.0051  -0.01686  0.00003    -0.73 v+c   -0.44
 E_band         2.15486375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093   0.0000  -0.00000 -0.00000     0.66 s     -1.57
  p    1.6155   0.7912    0.0227  -0.0011  -0.00068  0.00001     0.01 ns     0.01
  d   15.9040   3.5850    0.6359   0.0172  -0.02335 -0.00064    -0.24 cor   -1.56
  f    0.3110   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0310   5.0325    0.6687   0.0156  -0.02397 -0.00063     0.45 v+c   -1.11
 E_band         2.79603821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0024  -0.00000 -0.00000    14.00 s    -24.88
  p    1.6080   0.8218    0.0207   0.0023  -0.00063 -0.00002    -0.05 ns     0.11
  d   21.5688   4.6089    1.2416   0.2525   0.07094 -0.00403    -2.62 cor  -24.77
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6824   6.1124    1.2728   0.2568   0.07036 -0.00405    11.32 v+c  -13.45
 E_band         3.44812295 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3241   9.0000             0.0226           -0.00075
 E_band         4.87960132 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960393103311182     
 <SCF>:   QEL    21.894283128412322     
 <SCF>:   QEL    22.985985944885662     
 <SCF>:   QEL    24.062936912689825     
 <SCF>:   QEL    13.017580083586742     
 <SCF>:   QEL    21.942466648559005     
 <SCF>:   QEL    23.032504003709438     
 <SCF>:   QEL    24.112392193598886     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961   0.00000    1  -0.00960   0.00672
       2   721  22  21.89428  -0.10572  -0.00000    1  -0.00960   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00960   0.00672
       4   721  24  24.06294   0.06294   0.00000    1  -0.00960   0.00672
       5   721  13  13.01758   0.01758   0.00000    2   0.00960  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00960  -0.00672
       7   721  23  23.03250   0.03250   0.00000    2   0.00960  -0.00672
       8   721  24  24.11239   0.11239  -0.00000    2   0.00960  -0.00672

     total energy       -3090.30456153

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  7.5706D-05     B =  2.8598D-05
     rms-error for type  2:  V =  5.3446D-05     B =  5.7697D-05
     rms-error for type  3:  V =  3.0828D-05     B =  2.4853D-04
     rms-error for type  4:  V =  7.5263D-05     B =  3.1418D-04
     rms-error for type  5:  V =  3.5299D-05     B =  5.7246D-05
     rms-error for type  6:  V =  1.3788D-05     B =  4.8648D-05
     rms-error for type  7:  V =  7.2976D-06     B =  1.4593D-04
     rms-error for type  8:  V =  8.3001D-05     B =  4.9792D-04
     iter. 100     average:  V =  8.3001D-05     B =  4.9792D-04

     execution time for last iteration        14.162 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.830E-04 0.498E-03 EF  0.70087  0.00000 D  27.324 M   0.0226  -0.0008
     ETOT      -3090.30456153    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386309     2     2    core     -
          Al     1  13   2  s  1/2      -6.750444     2     4    core     -
          Al     1  13   2  p  1/2      -3.993504
          Al     1  13   2  p  3/2      -3.961184     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616471     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126778     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682662
          Ti     2  22   2  p  3/2     -31.259660     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364719     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681033
          Ti     2  22   3  p  3/2      -1.632953     6    18    core     -

          V      3  23   1  s  1/2    -392.027055     2     2    core     -
          V      3  23   2  s  1/2     -42.982302     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586381     6    10    core     -
          V      3  23   3  s  1/2      -3.929457     2    12    core     -
          V      3  23   3  p  1/2      -2.073422
          V      3  23   3  p  3/2      -2.012006     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202620     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487739     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Al     5  13   1  s  1/2    -109.415227     2     2    core     -
          Al     5  13   2  s  1/2      -6.771721     2     4    core     -
          Al     5  13   2  p  1/2      -4.015038
          Al     5  13   2  p  3/2      -3.982680     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650018     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162936     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718531
          Ti     6  22   2  p  3/2     -31.295543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393319     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707594
          Ti     6  22   3  p  3/2      -1.659311     6    18    core     -

          V      7  23   1  s  1/2    -392.057580     2     2    core     -
          V      7  23   2  s  1/2     -43.013544     2     4    core     -
          V      7  23   2  p  1/2     -36.137819
          V      7  23   2  p  3/2     -35.617529     6    10    core     -
          V      7  23   3  s  1/2      -3.955793     2    12    core     -
          V      7  23   3  p  1/2      -2.098380
          V      7  23   3  p  3/2      -2.036804     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221257     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065434     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753750
          Cr     8  24   2  p  3/2     -40.120149     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503384     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472429
          Cr     8  24   3  p  3/2      -2.395637     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38632009      -345271.223    -0.997
   1   1s1/2  1/2  -1   2    -109.38629844       345271.240     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045567       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75043213        23336.118     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119783        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118856        -1182.066    -0.332
   1   2p1/2 -1/2   1   5      -3.99349932        -6003.950     0.332
   1   2p3/2  1/2  -2   3      -3.96117930         1180.366     0.334
   1   2p1/2  1/2   1   3      -3.99350859         6005.649    -0.334
   1   2p3/2  3/2  -2   3      -3.96117004         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647604     -1761355.744    -0.992
   2   1s1/2  1/2  -1   2    -355.61646577      1761355.798     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695156      -154129.253    -0.999
   2   2s1/2  1/2  -1   3     -38.12660380       154131.105     0.999
                                                      1.852    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979891       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970600        -8620.274    -0.332
   2   2p1/2 -1/2   1   5     -31.68261643       -45063.646     0.331
   2   2p3/2  1/2  -2   3     -31.25961314         8610.768     0.333
   2   2p1/2  1/2   1   3     -31.68270755        45072.835    -0.333
   2   2p3/2  3/2  -2   3     -31.25952031        25846.706     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36522818       -21218.399    -1.000
   2   3s1/2  1/2  -1   3      -3.36420965        21218.129     1.000
                                                     -0.270     0.000

   2   3p3/2 -3/2  -2  14      -1.63345645        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311602        -1006.517    -0.314
   2   3p1/2 -1/2   1   5      -1.68086958        -5167.864     0.314
   2   3p3/2  1/2  -2   3      -1.63278039          971.631     0.352
   2   3p1/2  1/2   1   3      -1.68120570         5202.812    -0.352
   2   3p3/2  3/2  -2   3      -1.63244935         2965.593     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.625
                                      (S)             1.637
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000809

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02706211     -2023733.236    -0.991
   3   1s1/2  1/2  -1   2    -392.02704801      2023733.440     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98298239      -180154.400    -0.998
   3   2s1/2  1/2  -1   3     -42.98162229       180161.847     0.998
                                                      7.447    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691807       -30275.519    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655976       -10109.551    -0.331
   3   2p1/2 -1/2   1   5     -36.10649982       -52996.704     0.330
   3   2p3/2  1/2  -2   3     -35.58620194        10074.653     0.335
   3   2p1/2  1/2   1   3     -36.10685026        53030.325    -0.334
   3   2p3/2  3/2  -2   3     -35.58584460        30276.778     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93122707       -25386.718    -1.000
   3   3s1/2  1/2  -1   3      -3.92768718        25384.432     1.000
                                                     -2.286     0.000

   3   3p3/2 -3/2  -2  14      -2.01373910        -3598.873    -1.000
   3   3p3/2 -1/2  -2   4      -2.01253935        -1261.376    -0.282
   3   3p1/2 -1/2   1   5      -2.07288676        -6258.963     0.281
   3   3p3/2  1/2  -2   4      -2.01138562         1147.074     0.382
   3   3p1/2  1/2   1   4      -2.07404388         6373.788    -0.382
   3   3p3/2  3/2  -2   3      -2.01027299         3598.337     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.335
                                      (S)             5.365
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001079

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20263312     -2312158.945    -0.990
   4   1s1/2  1/2  -1   2    -430.20260716      2312159.393     0.990
                                                      0.448    -0.000

   4   2s1/2 -1/2  -1   7     -48.04938157      -209101.839    -0.998
   4   2s1/2  1/2  -1   3     -48.04679842       209116.154     0.998
                                                     14.315    -0.000

   4   2p3/2 -3/2  -2   9     -40.10372449       -35185.278    -0.998
   4   2p3/2 -1/2  -2   3     -40.10304701       -11760.456    -0.330
   4   2p1/2 -1/2   1   5     -40.73597290       -61852.614     0.329
   4   2p3/2  1/2  -2   3     -40.10237093        11697.498     0.335
   4   2p1/2  1/2   1   3     -40.73663414        61913.120    -0.334
   4   2p3/2  3/2  -2   3     -40.10169626        35187.695     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49077761       -29941.753    -1.000
   4   3s1/2  1/2  -1   3      -4.48470003        29935.632     1.000
                                                     -6.121     0.000

   4   3p3/2 -3/2  -2  14      -2.38376533        -4284.775    -1.000
   4   3p3/2 -1/2  -2   4      -2.38169055        -1531.611    -0.262
   4   3p1/2 -1/2   1   5      -2.45662398        -7457.511     0.262
   4   3p3/2  1/2  -2   4      -2.37972519         1345.338     0.399
   4   3p1/2  1/2   1   4      -2.45859816         7645.158    -0.399
   4   3p3/2  3/2  -2   3      -2.37785359         4283.398     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.602
                                      (S)             8.641
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000731

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41522452      -345275.719    -0.997
   5   1s1/2  1/2  -1   2    -109.41523041       345275.740     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77171972       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77172135        23352.234     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98267972        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98268005        -1182.469    -0.333
   5   2p1/2 -1/2   1   6      -4.01503818        -6011.291     0.333
   5   2p3/2  1/2  -2   3      -3.98268038         1182.529     0.333
   5   2p1/2  1/2   1   3      -4.01503783         6011.225    -0.333
   5   2p3/2  3/2  -2   2      -3.98268070         3547.500     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65002409     -1761353.580    -0.992
   6   1s1/2  1/2  -1   2    -355.65001117      1761353.638     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295646      -154128.582    -0.999
   6   2s1/2  1/2  -1   2     -38.16291559       154128.743     0.999
                                                      0.160    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556192       -25845.825    -0.998
   6   2p3/2 -1/2  -2   4     -31.29554935        -8615.923    -0.333
   6   2p1/2 -1/2   1   5     -31.71852507       -45066.346     0.332
   6   2p3/2  1/2  -2   3     -31.29553679         8614.635     0.333
   6   2p1/2  1/2   1   3     -31.71853751        45067.608    -0.332
   6   2p3/2  3/2  -2   2     -31.29552423        25845.850     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338511       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39325376        21260.986     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938042        -2975.519    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933404         -994.255    -0.331
   6   3p1/2 -1/2   1   5      -1.70757058        -5200.355     0.331
   6   3p3/2  1/2  -2   3      -1.65928774          989.455     0.336
   6   3p1/2  1/2   1   3      -1.70761671         5205.121    -0.336
   6   3p3/2  3/2  -2   3      -1.65924153         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758391     -2023733.734    -0.991
   7   1s1/2  1/2  -1   2    -392.05757580      2023733.717     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01333164      -180159.372    -0.998
   7   2s1/2  1/2  -1   3     -43.01375551       180156.993     0.998
                                                     -2.380     0.000

   7   2p3/2 -3/2  -2   9     -35.61736455       -30276.184    -0.998
   7   2p3/2 -1/2  -2   3     -35.61747436       -10086.643    -0.333
   7   2p1/2 -1/2   1   5     -36.13787263       -53018.405     0.332
   7   2p3/2  1/2  -2   3     -35.61758421        10097.355     0.332
   7   2p1/2  1/2   1   3     -36.13776517        53008.103    -0.331
   7   2p3/2  3/2  -2   3     -35.61769411        30275.780     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95524983       -25416.973    -1.000
   7   3s1/2  1/2  -1   3      -3.95633598        25417.806     1.000
                                                      0.833    -0.000

   7   3p3/2 -3/2  -2  14      -2.03627637        -3606.282    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662416        -1185.188    -0.348
   7   3p1/2 -1/2   1   5      -2.09856067        -6351.337     0.348
   7   3p3/2  1/2  -2   3      -2.03697591         1219.938     0.318
   7   3p1/2  1/2   1   3      -2.09820762         6316.380    -0.318
   7   3p3/2  3/2  -2   3      -2.03733177         3606.492     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.557
                                      (S)            -1.565
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000194

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22123841     -2312163.434    -0.990
   8   1s1/2  1/2  -1   2    -430.22127519      2312162.209     0.990
                                                     -1.225     0.000

   8   2s1/2 -1/2  -1   7     -48.06168344      -209131.549    -0.998
   8   2s1/2  1/2  -1   3     -48.06918554       209089.790     0.998
                                                    -41.759     0.000

   8   2p3/2 -3/2  -2   9     -40.11721054       -35190.452    -0.998
   8   2p3/2 -1/2  -2   4     -40.11915767       -11639.009    -0.341
   8   2p1/2 -1/2   1   5     -40.75471947       -61970.175     0.340
   8   2p3/2  1/2  -2   3     -40.12111653        11821.428     0.324
   8   2p1/2  1/2   1   3     -40.75280396        61794.916    -0.323
   8   2p3/2  3/2  -2   3     -40.12308731        35183.399     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49459064       -29944.897    -1.000
   8   3s1/2  1/2  -1   3      -4.51217744        29963.070     1.000
                                                     18.173    -0.000

   8   3p3/2 -3/2  -2  14      -2.38709159        -4286.183    -1.000
   8   3p3/2 -1/2  -2   4      -2.39200591        -1240.954    -0.508
   8   3p1/2 -1/2   1   5      -2.47607318        -7759.303     0.508
   8   3p3/2  1/2  -2   4      -2.39757996         1788.136     0.116
   8   3p1/2  1/2   1   4      -2.47047295         7208.011    -0.116
   8   3p3/2  3/2  -2   3      -2.40418215         4290.294     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.703
                                      (S)           -24.811
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001582


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340690901
                  INT       -0.0340690901     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002216477
                  INT       -0.0002216477     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078735
                  INT        0.0000078735     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122196260
                  INT       -0.0122196260     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020847106
                  INT       -0.0020847106     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000990770
                  INT       -0.0000990770     RAT   1.0000000000
 IT   3  charge   DNS        0.0100573496
                  INT        0.0100573496     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048854143
                  INT       -0.0048854143     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000814032
                  INT        0.0000814032     RAT   1.0000000000
 IT   4  charge   DNS        0.0164327409
                  INT        0.0164327409     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042144683
                  INT       -0.0042144683     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000152692
                  INT       -0.0000152692     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338691309
                  INT       -0.0338691309     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003732706
                  INT       -0.0003732706     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017340
                  INT        0.0000017340     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560933589
                  INT       -0.0560933589     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012360844
                  INT       -0.0012360844     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059922
                  INT        0.0000059922     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557215713
                  INT       -0.0557215713     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003656921
                  INT       -0.0003656921     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001194567
                  INT       -0.0001194567     RAT   1.0000000000
 IT   8  charge   DNS       -0.0442829862
                  INT       -0.0442829862     RAT   1.0000000000
 IT   8  spin     DNS        0.0063845459
                  INT        0.0063845459     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006597318
                  INT       -0.0006597318     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999961688
 <SCF>:     TOTDOSEF    27.3238879945  TOTDOSEFX   27.3238879945

 <CHRDNS>:  TOTNOS       8.9999961688  DQ          -0.0000038312
 <CHRDNS>:  TOTDOS      27.3238879945  TOTDOSX     27.3238879945


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000383 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.70087143


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0026  -0.0006  -0.00000  0.00000    -1.81 s      0.00
  p    1.3746   1.5323    0.0342  -0.0011   0.00053 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0536   0.0011  -0.00120 -0.00001    -0.01 cor    0.00
  f    0.3601   0.0596    0.0117   0.0008  -0.00020  0.00001   -0.01
 sum   3.1783   2.9604    0.1021   0.0001  -0.00087 -0.00002    -1.83 v+c   -1.82
 E_band         1.28619154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.31 s      1.64
  p    2.3246   0.6544   -0.0069  -0.0012  -0.00010 -0.00005    -0.05 ns    -0.01
  d   17.5215   2.6100   -0.9667  -0.0173   0.05255 -0.00033    -0.02 cor    1.62
  f    0.3588   0.0666    0.0110   0.0007  -0.00007  0.00002   -0.01
 sum  20.3341   3.8943   -0.9603  -0.0184   0.05238 -0.00036    -3.39 v+c   -1.76
 E_band         2.23378171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0024  -0.0011  -0.00000  0.00000    -5.88 s      5.36
  p    2.1411   0.7211    0.0060  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9890   3.5947   -0.3051  -0.0564   0.01469  0.00081     0.42 cor    5.34
  f    0.3474   0.0633    0.0108   0.0006  -0.00009  0.00002   -0.01
 sum  18.6022   4.9860   -0.2860  -0.0587   0.01464  0.00079    -5.50 v+c   -0.16
 E_band         2.88156029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1241   0.6414    0.0025  -0.0013  -0.00000  0.00000    -7.73 s      8.64
  p    2.0718   0.7644    0.0112  -0.0023   0.00009 -0.00004    -0.01 ns    -0.04
  d   13.6236   4.5968    0.2902  -0.0884  -0.01062  0.00076     0.65 cor    8.60
  f    0.3357   0.0605    0.0106   0.0006  -0.00008  0.00002   -0.01
 sum  16.1551   6.0629    0.3144  -0.0915  -0.01062  0.00074    -7.10 v+c    1.51
 E_band         3.50839903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0118   0.0004  -0.00000 -0.00000     1.30 s      0.05
  p    1.3069   1.5378    0.0327  -0.0004  -0.00048  0.00001     0.01 ns     0.00
  d    1.7657   0.3787   -0.0112  -0.0020   0.00119 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6123   3.0176    0.0336  -0.0025   0.00077 -0.00000     1.33 v+c    1.38
 E_band         1.25940001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0090  -0.0002  -0.00000  0.00000    -0.77 s      0.29
  p    1.6875   0.7343    0.0202  -0.0016  -0.00068  0.00001     0.02 ns    -0.00
  d   10.6883   2.5892    0.3344  -0.0027  -0.01620  0.00003     0.02 cor    0.29
  f    0.3240   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8960   3.9425    0.3646  -0.0051  -0.01682  0.00003    -0.72 v+c   -0.44
 E_band         2.15486407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0093   0.0000  -0.00000 -0.00000     0.67 s     -1.56
  p    1.6155   0.7912    0.0227  -0.0011  -0.00067  0.00001     0.01 ns     0.01
  d   15.9039   3.5850    0.6346   0.0172  -0.02330 -0.00063    -0.24 cor   -1.56
  f    0.3110   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0308   5.0325    0.6673   0.0156  -0.02392 -0.00063     0.45 v+c   -1.11
 E_band         2.79603790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0095   0.0024  -0.00000 -0.00000    13.96 s    -24.81
  p    1.6079   0.8218    0.0207   0.0023  -0.00063 -0.00002    -0.05 ns     0.11
  d   21.5692   4.6089    1.2386   0.2519   0.07074 -0.00402    -2.62 cor  -24.70
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6827   6.1124    1.2698   0.2562   0.07017 -0.00404    11.29 v+c  -13.41
 E_band         3.44811891 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3239   9.0000             0.0225           -0.00075
 E_band         4.87960186 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960394252680683     
 <SCF>:   QEL    21.894288924193848     
 <SCF>:   QEL    22.985989095697828     
 <SCF>:   QEL    24.062940154549661     
 <SCF>:   QEL    13.017579321464698     
 <SCF>:   QEL    21.942467619085690     
 <SCF>:   QEL    23.032504346388215     
 <SCF>:   QEL    24.112379484503315     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961   0.00000    1  -0.00959   0.00672
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03250   0.03250  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11238   0.11238  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456150

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  8.1819D-05     B =  2.7542D-05
     rms-error for type  2:  V =  2.4779D-05     B =  5.3754D-05
     rms-error for type  3:  V =  2.9999D-05     B =  2.4317D-04
     rms-error for type  4:  V =  8.3243D-05     B =  3.1271D-04
     rms-error for type  5:  V =  4.0667D-05     B =  5.7593D-05
     rms-error for type  6:  V =  2.8717D-05     B =  4.9766D-05
     rms-error for type  7:  V =  2.9247D-05     B =  1.4445D-04
     rms-error for type  8:  V =  6.5854D-05     B =  4.9785D-04
     iter. 101     average:  V =  8.3243D-05     B =  4.9785D-04

     execution time for last iteration        14.154 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.832E-04 0.498E-03 EF  0.70087  0.00000 D  27.324 M   0.0225  -0.0008
     ETOT      -3090.30456150    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386311     2     2    core     -
          Al     1  13   2  s  1/2      -6.750445     2     4    core     -
          Al     1  13   2  p  1/2      -3.993505
          Al     1  13   2  p  3/2      -3.961185     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126779     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682664
          Ti     2  22   2  p  3/2     -31.259661     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364718     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681032
          Ti     2  22   3  p  3/2      -1.632952     6    18    core     -

          V      3  23   1  s  1/2    -392.027062     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106679
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929458     2    12    core     -
          V      3  23   3  p  1/2      -2.073422
          V      3  23   3  p  3/2      -2.012006     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202632     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736309
          Cr     4  24   2  p  3/2     -40.102717     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487740     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Al     5  13   1  s  1/2    -109.415228     2     2    core     -
          Al     5  13   2  s  1/2      -6.771721     2     4    core     -
          Al     5  13   2  p  1/2      -4.015039
          Al     5  13   2  p  3/2      -3.982681     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650022     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162937     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718533
          Ti     6  22   2  p  3/2     -31.295545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393320     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707594
          Ti     6  22   3  p  3/2      -1.659311     6    18    core     -

          V      7  23   1  s  1/2    -392.057586     2     2    core     -
          V      7  23   2  s  1/2     -43.013546     2     4    core     -
          V      7  23   2  p  1/2     -36.137822
          V      7  23   2  p  3/2     -35.617532     6    10    core     -
          V      7  23   3  s  1/2      -3.955794     2    12    core     -
          V      7  23   3  p  1/2      -2.098381
          V      7  23   3  p  3/2      -2.036805     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221274     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065446     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753762
          Cr     8  24   2  p  3/2     -40.120161     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503389     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472434
          Cr     8  24   3  p  3/2      -2.395642     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38632220      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38630077       345271.242     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75045691       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75043361        23336.118     1.000
                                                     -0.012     0.000

   1   2p3/2 -3/2  -2  18      -3.96119904        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96118986        -1182.057    -0.332
   1   2p1/2 -1/2   1   5      -3.99350072        -6003.959     0.332
   1   2p3/2  1/2  -2   3      -3.96118070         1180.375     0.334
   1   2p1/2  1/2   1   3      -3.99350989         6005.640    -0.334
   1   2p3/2  3/2  -2   3      -3.96117153         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61648087     -1761355.749    -0.992
   2   1s1/2  1/2  -1   2    -355.61647072      1761355.803     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695143      -154129.267    -0.999
   2   2s1/2  1/2  -1   3     -38.12660659       154131.104     0.999
                                                      1.837    -0.000

   2   2p3/2 -3/2  -2  10     -31.25979946       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970734        -8620.234    -0.332
   2   2p1/2 -1/2   1   5     -31.68261858       -45063.688     0.331
   2   2p3/2  1/2  -2   3     -31.25961526         8610.808     0.333
   2   2p1/2  1/2   1   3     -31.68270893        45072.799    -0.332
   2   2p3/2  3/2  -2   3     -31.25952322        25846.706     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36522272       -21218.400    -1.000
   2   3s1/2  1/2  -1   3      -3.36421270        21218.133     1.000
                                                     -0.267     0.000

   2   3p3/2 -3/2  -2  14      -1.63345102        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63311347        -1006.363    -0.315
   2   3p1/2 -1/2   1   5      -1.68086968        -5168.019     0.314
   2   3p3/2  1/2  -2   3      -1.63278064          971.768     0.352
   2   3p1/2  1/2   1   3      -1.68120300         5202.676    -0.351
   2   3p3/2  3/2  -2   3      -1.63245232         2965.593     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.611
                                      (S)             1.624
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000802

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02706900     -2023733.242    -0.991
   3   1s1/2  1/2  -1   2    -392.02705504      2023733.444     0.991
                                                      0.202    -0.000

   3   2s1/2 -1/2  -1   7     -42.98297912      -180154.445    -0.998
   3   2s1/2  1/2  -1   3     -42.98163263       180161.818     0.998
                                                      7.372    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691663       -30275.527    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656192       -10109.376    -0.331
   3   2p1/2 -1/2   1   5     -36.10650553       -52996.876     0.330
   3   2p3/2  1/2  -2   3     -35.58620768        10074.828     0.335
   3   2p1/2  1/2   1   3     -36.10685246        53030.161    -0.334
   3   2p3/2  3/2  -2   3     -35.58585391        30276.774     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93120986       -25386.711    -1.000
   3   3s1/2  1/2  -1   3      -3.92770539        25384.448     1.000
                                                     -2.263     0.000

   3   3p3/2 -3/2  -2  14      -2.01372218        -3598.871    -1.000
   3   3p3/2 -1/2  -2   4      -2.01253488        -1260.710    -0.282
   3   3p1/2 -1/2   1   5      -2.07289210        -6259.633     0.282
   3   3p3/2  1/2  -2   4      -2.01139266         1147.554     0.382
   3   3p1/2  1/2   1   4      -2.07403767         6373.306    -0.381
   3   3p3/2  3/2  -2   3      -2.01029075         3598.341     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.282
                                      (S)             5.311
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20264515     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20261944      2312159.400     0.990
                                                      0.443    -0.000

   4   2s1/2 -1/2  -1   7     -48.04937288      -209101.934    -0.998
   4   2s1/2  1/2  -1   3     -48.04681876       209116.087     0.998
                                                     14.153    -0.000

   4   2p3/2 -3/2  -2   9     -40.10371970       -35185.295    -0.998
   4   2p3/2 -1/2  -2   3     -40.10304984       -11760.100    -0.330
   4   2p1/2 -1/2   1   5     -40.73598324       -61852.963     0.329
   4   2p3/2  1/2  -2   3     -40.10238135        11697.849     0.335
   4   2p1/2  1/2   1   3     -40.73663706        61912.789    -0.334
   4   2p3/2  3/2  -2   3     -40.10171424        35187.684     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49074426       -29941.725    -1.000
   4   3s1/2  1/2  -1   3      -4.48473502        29935.672     1.000
                                                     -6.053     0.000

   4   3p3/2 -3/2  -2  14      -2.38373282        -4284.769    -1.000
   4   3p3/2 -1/2  -2   4      -2.38168256        -1530.326    -0.263
   4   3p1/2 -1/2   1   5      -2.45663351        -7458.806     0.263
   4   3p3/2  1/2  -2   4      -2.37973918         1346.158     0.398
   4   3p1/2  1/2   1   4      -2.45858560         7644.334    -0.398
   4   3p3/2  3/2  -2   3      -2.37788755         4283.407     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.505
                                      (S)             8.544
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000723

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41522545      -345275.720    -0.997
   5   1s1/2  1/2  -1   2    -109.41523128       345275.741     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.77172064       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77172225        23352.233     1.000
                                                      0.027    -0.000

   5   2p3/2 -3/2  -2  18      -3.98268057        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98268089        -1182.469    -0.333
   5   2p1/2 -1/2   1   6      -4.01503901        -6011.291     0.333
   5   2p3/2  1/2  -2   3      -3.98268121         1182.528     0.333
   5   2p1/2  1/2   1   3      -4.01503867         6011.226    -0.333
   5   2p3/2  3/2  -2   2      -3.98268153         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65002842     -1761353.585    -0.992
   6   1s1/2  1/2  -1   2    -355.65001562      1761353.642     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295772      -154128.588    -0.999
   6   2s1/2  1/2  -1   2     -38.16291726       154128.747     0.999
                                                      0.159    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556350       -25845.827    -0.998
   6   2p3/2 -1/2  -2   4     -31.29555106        -8615.917    -0.333
   6   2p1/2 -1/2   1   5     -31.71852693       -45066.354     0.332
   6   2p3/2  1/2  -2   3     -31.29553863         8614.642     0.333
   6   2p1/2  1/2   1   3     -31.71853924        45067.604    -0.332
   6   2p3/2  3/2  -2   2     -31.29552620        25845.852     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338484       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39325484        21260.985     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65938013        -2975.519    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933423         -994.231    -0.331
   6   3p1/2 -1/2   1   5      -1.70757125        -5200.379     0.331
   6   3p3/2  1/2  -2   3      -1.65928841          989.479     0.336
   6   3p1/2  1/2   1   3      -1.70761689         5205.096    -0.336
   6   3p3/2  3/2  -2   3      -1.65924267         2975.551     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000240

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758952     -2023733.739    -0.991
   7   1s1/2  1/2  -1   2    -392.05758150      2023733.722     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.01333736      -180159.360    -0.998
   7   2s1/2  1/2  -1   3     -43.01375469       180157.017     0.998
                                                     -2.343     0.000

   7   2p3/2 -3/2  -2   9     -35.61736991       -30276.182    -0.998
   7   2p3/2 -1/2  -2   3     -35.61747802       -10086.726    -0.333
   7   2p1/2 -1/2   1   5     -36.13787463       -53018.328     0.332
   7   2p3/2  1/2  -2   3     -35.61758617        10097.272     0.332
   7   2p1/2  1/2   1   3     -36.13776883        53008.186    -0.331
   7   2p3/2  3/2  -2   3     -35.61769437        30275.784     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95525902       -25416.980    -1.000
   7   3s1/2  1/2  -1   3      -3.95632837        25417.800     1.000
                                                      0.820    -0.000

   7   3p3/2 -3/2  -2  14      -2.03628534        -3606.284    -1.000
   7   3p3/2 -1/2  -2   4      -2.03662780        -1185.444    -0.348
   7   3p1/2 -1/2   1   5      -2.09855860        -6351.080     0.348
   7   3p3/2  1/2  -2   3      -2.03697411         1219.656     0.318
   7   3p1/2  1/2   1   3      -2.09821102         6316.664    -0.318
   7   3p3/2  3/2  -2   3      -2.03732439         3606.490     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.532
                                      (S)            -1.540
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000191

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22125624     -2312163.435    -0.990
   8   1s1/2  1/2  -1   2    -430.22129263      2312162.223     0.990
                                                     -1.212     0.000

   8   2s1/2 -1/2  -1   7     -48.06173326      -209131.352    -0.998
   8   2s1/2  1/2  -1   3     -48.06915957       209090.014     0.998
                                                    -41.338     0.000

   8   2p3/2 -3/2  -2   9     -40.11725286       -35190.419    -0.998
   8   2p3/2 -1/2  -2   4     -40.11918043       -11639.907    -0.341
   8   2p1/2 -1/2   1   5     -40.75472224       -61969.320     0.340
   8   2p3/2  1/2  -2   3     -40.12111949        11820.483     0.325
   8   2p1/2  1/2   1   3     -40.75282609        61795.832    -0.323
   8   2p3/2  3/2  -2   3     -40.12307025        35183.437     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49468485       -29945.004    -1.000
   8   3s1/2  1/2  -1   3      -4.51209408        29962.994     1.000
                                                     17.989    -0.000

   8   3p3/2 -3/2  -2  14      -2.38718292        -4286.207    -1.000
   8   3p3/2 -1/2  -2   4      -2.39205477        -1242.143    -0.506
   8   3p1/2 -1/2   1   5      -2.47603436        -7758.100     0.506
   8   3p3/2  1/2  -2   4      -2.39757493         1783.619     0.118
   8   3p1/2  1/2   1   4      -2.47048829         7212.556    -0.118
   8   3p3/2  3/2  -2   3      -2.40410095         4290.276     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.454
                                      (S)           -24.561
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001567


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340703210
                  INT       -0.0340703210     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002194613
                  INT       -0.0002194613     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077982
                  INT        0.0000077982     RAT   1.0000000000
 IT   2  charge   DNS       -0.0122135045
                  INT       -0.0122135045     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020647211
                  INT       -0.0020647211     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000980708
                  INT       -0.0000980708     RAT   1.0000000000
 IT   3  charge   DNS        0.0100576594
                  INT        0.0100576594     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048355893
                  INT       -0.0048355893     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000805349
                  INT        0.0000805349     RAT   1.0000000000
 IT   4  charge   DNS        0.0164329465
                  INT        0.0164329465     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041715954
                  INT       -0.0041715954     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000150804
                  INT       -0.0000150804     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338695307
                  INT       -0.0338695307     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003695542
                  INT       -0.0003695542     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000017134
                  INT        0.0000017134     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560954179
                  INT       -0.0560954179     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012238914
                  INT       -0.0012238914     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059058
                  INT        0.0000059058     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557264730
                  INT       -0.0557264730     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003635063
                  INT       -0.0003635063     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001181918
                  INT       -0.0001181918     RAT   1.0000000000
 IT   8  charge   DNS       -0.0443021317
                  INT       -0.0443021317     RAT   1.0000000000
 IT   8  spin     DNS        0.0063190800
                  INT        0.0063190800     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006534110
                  INT       -0.0006534110     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999965574
 <SCF>:     TOTDOSEF    27.3231834302  TOTDOSEFX   27.3231834302

 <CHRDNS>:  TOTNOS       8.9999965574  DQ          -0.0000034426
 <CHRDNS>:  TOTDOS      27.3231834302  TOTDOSX     27.3231834302


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000344 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.70087156


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0993   1.0526    0.0025  -0.0006  -0.00000  0.00000    -1.79 s      0.00
  p    1.3745   1.5323    0.0338  -0.0011   0.00052 -0.00002    -0.00 ns     0.00
  d    1.3443   0.3159    0.0531   0.0010  -0.00119 -0.00001    -0.01 cor    0.00
  f    0.3601   0.0596    0.0116   0.0007  -0.00020  0.00001   -0.01
 sum   3.1782   2.9604    0.1011   0.0001  -0.00086 -0.00001    -1.81 v+c   -1.81
 E_band         1.28618984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   0.5633    0.0022  -0.0006  -0.00000  0.00000    -3.28 s      1.62
  p    2.3245   0.6544   -0.0068  -0.0012  -0.00009 -0.00005    -0.05 ns    -0.01
  d   17.5201   2.6100   -0.9567  -0.0172   0.05202 -0.00032    -0.02 cor    1.61
  f    0.3588   0.0666    0.0109   0.0007  -0.00007  0.00002   -0.01
 sum  20.3326   3.8943   -0.9504  -0.0183   0.05186 -0.00035    -3.36 v+c   -1.75
 E_band         2.23378471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1248   0.6070    0.0023  -0.0011  -0.00000  0.00000    -5.82 s      5.31
  p    2.1409   0.7211    0.0059  -0.0019   0.00004 -0.00004    -0.03 ns    -0.03
  d   15.9879   3.5947   -0.3019  -0.0558   0.01455  0.00080     0.41 cor    5.28
  f    0.3474   0.0633    0.0107   0.0006  -0.00008  0.00002   -0.01
 sum  18.6009   4.9860   -0.2829  -0.0581   0.01450  0.00078    -5.44 v+c   -0.16
 E_band         2.88155971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0024  -0.0013  -0.00000  0.00000    -7.65 s      8.54
  p    2.0717   0.7644    0.0110  -0.0023   0.00008 -0.00004    -0.01 ns    -0.04
  d   13.6229   4.5968    0.2869  -0.0875  -0.01048  0.00075     0.65 cor    8.51
  f    0.3357   0.0605    0.0105   0.0006  -0.00008  0.00002   -0.01
 sum  16.1543   6.0629    0.3109  -0.0904  -0.01048  0.00073    -7.02 v+c    1.49
 E_band         3.50840021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0117   0.0004  -0.00000 -0.00000     1.29 s      0.05
  p    1.3069   1.5378    0.0324  -0.0004  -0.00048  0.00001     0.01 ns     0.00
  d    1.7656   0.3787   -0.0111  -0.0019   0.00118 -0.00001     0.02 cor    0.05
  f    0.2963   0.0634    0.0003  -0.0005   0.00006 -0.00000    0.01
 sum   3.6121   3.0176    0.0333  -0.0025   0.00076 -0.00000     1.32 v+c    1.36
 E_band         1.25939899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.5497    0.0089  -0.0002  -0.00000  0.00000    -0.76 s      0.29
  p    1.6873   0.7343    0.0200  -0.0016  -0.00067  0.00001     0.02 ns    -0.00
  d   10.6879   2.5892    0.3310  -0.0027  -0.01604  0.00003     0.02 cor    0.28
  f    0.3239   0.0693    0.0010  -0.0005   0.00006 -0.00001    0.01
 sum  12.8955   3.9425    0.3609  -0.0050  -0.01665  0.00003    -0.72 v+c   -0.43
 E_band         2.15486224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.5901    0.0092   0.0000  -0.00000 -0.00000     0.65 s     -1.54
  p    1.6154   0.7912    0.0224  -0.0011  -0.00067  0.00001     0.01 ns     0.01
  d   15.9034   3.5850    0.6279   0.0169  -0.02307 -0.00063    -0.24 cor   -1.53
  f    0.3109   0.0663    0.0008  -0.0005   0.00005 -0.00001    0.01
 sum  18.0302   5.0325    0.6603   0.0154  -0.02368 -0.00063     0.44 v+c   -1.09
 E_band         2.79603479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6183    0.0094   0.0024  -0.00000 -0.00000    13.82 s    -24.56
  p    1.6078   0.8218    0.0205   0.0023  -0.00062 -0.00002    -0.05 ns     0.11
  d   21.5708   4.6089    1.2265   0.2493   0.07001 -0.00398    -2.59 cor  -24.45
  f    0.2985   0.0633    0.0010  -0.0004   0.00005 -0.00000   -0.00
 sum  23.6842   6.1124    1.2574   0.2536   0.06944 -0.00400    11.18 v+c  -13.27
 E_band         3.44813018 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3232   9.0000             0.0223           -0.00074
 E_band         4.87960217 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960393998723548     
 <SCF>:   QEL    21.894291001417930     
 <SCF>:   QEL    22.985989299597229     
 <SCF>:   QEL    24.062940122133803     
 <SCF>:   QEL    13.017578197998521     
 <SCF>:   QEL    21.942466724270766     
 <SCF>:   QEL    23.032503359579973     
 <SCF>:   QEL    24.112382631599509     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00959   0.00672
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00959   0.00672
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00959   0.00672
       4   721  24  24.06294   0.06294   0.00000    1  -0.00959   0.00672
       5   721  13  13.01758   0.01758  -0.00000    2   0.00959  -0.00672
       6   721  22  21.94247  -0.05753   0.00000    2   0.00959  -0.00672
       7   721  23  23.03250   0.03250  -0.00000    2   0.00959  -0.00672
       8   721  24  24.11238   0.11238  -0.00000    2   0.00959  -0.00672

     total energy       -3090.30456138

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751037
 *******************************************************************************

     rms-error for type  1:  V =  7.4801D-05     B =  2.6614D-05
     rms-error for type  2:  V =  2.4582D-05     B =  4.8710D-05
     rms-error for type  3:  V =  2.9756D-05     B =  2.3973D-04
     rms-error for type  4:  V =  7.4593D-05     B =  3.1426D-04
     rms-error for type  5:  V =  3.7025D-05     B =  5.8533D-05
     rms-error for type  6:  V =  2.7089D-05     B =  5.0634D-05
     rms-error for type  7:  V =  2.9275D-05     B =  1.4710D-04
     rms-error for type  8:  V =  6.6338D-05     B =  4.9151D-04
     iter. 102     average:  V =  7.4801D-05     B =  4.9151D-04

     execution time for last iteration        14.156 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.748E-04 0.492E-03 EF  0.70087  0.00000 D  27.323 M   0.0223  -0.0007
     ETOT      -3090.30456138    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386335     2     2    core     -
          Al     1  13   2  s  1/2      -6.750460     2     4    core     -
          Al     1  13   2  p  1/2      -3.993520
          Al     1  13   2  p  3/2      -3.961200     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616526     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126791     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682681
          Ti     2  22   2  p  3/2     -31.259678     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364703     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681017
          Ti     2  22   3  p  3/2      -1.632936     6    18    core     -

          V      3  23   1  s  1/2    -392.027137     2     2    core     -
          V      3  23   2  s  1/2     -42.982344     2     4    core     -
          V      3  23   2  p  1/2     -36.106721
          V      3  23   2  p  3/2     -35.586428     6    10    core     -
          V      3  23   3  s  1/2      -3.929463     2    12    core     -
          V      3  23   3  p  1/2      -2.073427
          V      3  23   3  p  3/2      -2.012011     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202763     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048159     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736381
          Cr     4  24   2  p  3/2     -40.102788     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487749     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457519
          Cr     4  24   3  p  3/2      -2.380819     6    18    core     -

          Al     5  13   1  s  1/2    -109.415240     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015049
          Al     5  13   2  p  3/2      -3.982692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650070     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393325     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707599
          Ti     6  22   3  p  3/2      -1.659317     6    18    core     -

          V      7  23   1  s  1/2    -392.057647     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617563     6    10    core     -
          V      7  23   3  s  1/2      -3.955803     2    12    core     -
          V      7  23   3  p  1/2      -2.098390
          V      7  23   3  p  3/2      -2.036814     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221478     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065588     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753913
          Cr     8  24   2  p  3/2     -40.120311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503456     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472497
          Cr     8  24   3  p  3/2      -2.395703     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634449      -345271.245    -0.997
   1   1s1/2  1/2  -1   2    -109.38632572       345271.260     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75046998       -23336.134    -1.000
   1   2s1/2  1/2  -1   3      -6.75044957        23336.123     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96121172        -3543.647    -1.000
   1   2p3/2 -1/2  -2   3      -3.96120368        -1181.953    -0.333
   1   2p1/2 -1/2   1   5      -3.99351569        -6004.066     0.332
   1   2p3/2  1/2  -2   3      -3.96119566         1180.480     0.334
   1   2p1/2  1/2   1   3      -3.99352372         6005.538    -0.334
   1   2p3/2  3/2  -2   3      -3.96118763         3543.648     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61653050     -1761355.803    -0.992
   2   1s1/2  1/2  -1   2    -355.61652173      1761355.851     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694616      -154129.436    -0.999
   2   2s1/2  1/2  -1   3     -38.12663639       154131.088     0.999
                                                      1.653    -0.000

   2   2p3/2 -3/2  -2  10     -31.25980189       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971919        -8619.758    -0.332
   2   2p1/2 -1/2   1   5     -31.68264004       -45064.184     0.331
   2   2p3/2  1/2  -2   3     -31.25963651         8611.295     0.333
   2   2p1/2  1/2   1   3     -31.68272115        45072.364    -0.332
   2   2p3/2  3/2  -2   3     -31.25955387        25846.708     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36515677       -21218.409    -1.000
   2   3s1/2  1/2  -1   3      -3.36424870        21218.172     1.000
                                                     -0.237     0.000

   2   3p3/2 -3/2  -2  14      -1.63338544        -2965.665    -1.000
   2   3p3/2 -1/2  -2   4      -1.63308234        -1004.520    -0.316
   2   3p1/2 -1/2   1   5      -1.68087041        -5169.874     0.316
   2   3p3/2  1/2  -2   3      -1.63278303          973.413     0.350
   2   3p1/2  1/2   1   3      -1.68117015         5201.036    -0.350
   2   3p3/2  3/2  -2   3      -1.63248739         2965.602     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.452
                                      (S)             1.463
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000723

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02714279     -2023733.305    -0.991
   3   1s1/2  1/2  -1   2    -392.02713051      2023733.482     0.991
                                                      0.177    -0.000

   3   2s1/2 -1/2  -1   7     -42.98293615      -180154.972    -0.998
   3   2s1/2  1/2  -1   3     -42.98175220       180161.454     0.998
                                                      6.483    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689507       -30275.620    -0.998
   3   2p3/2 -1/2  -2   3     -35.58658323       -10107.285    -0.331
   3   2p1/2 -1/2   1   5     -36.10656929       -52998.928     0.330
   3   2p3/2  1/2  -2   3     -35.58627175        10076.907     0.334
   3   2p1/2  1/2   1   3     -36.10687434        53028.194    -0.333
   3   2p3/2  3/2  -2   3     -35.58596063        30276.716     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93100405       -25386.619    -1.000
   3   3s1/2  1/2  -1   3      -3.92792257        25384.629     1.000
                                                     -1.990     0.000

   3   3p3/2 -3/2  -2  14      -2.01351995        -3598.848    -1.000
   3   3p3/2 -1/2  -2   4      -2.01248063        -1252.828    -0.288
   3   3p1/2 -1/2   1   5      -2.07295640        -6267.565     0.288
   3   3p3/2  1/2  -2   4      -2.01147595         1153.359     0.376
   3   3p1/2  1/2   1   4      -2.07396402         6367.489    -0.376
   3   3p3/2  3/2  -2   3      -2.01050267         3598.382     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.644
                                      (S)             4.670
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000940

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20277437     -2312159.079    -0.990
   4   1s1/2  1/2  -1   2    -430.20275162      2312159.464     0.990
                                                      0.385    -0.000

   4   2s1/2 -1/2  -1   7     -48.04926326      -209103.047    -0.998
   4   2s1/2  1/2  -1   3     -48.04705471       209115.282     0.998
                                                     12.235    -0.000

   4   2p3/2 -3/2  -2   9     -40.10365548       -35185.491    -0.998
   4   2p3/2 -1/2  -2   3     -40.10307634       -11755.867    -0.330
   4   2p1/2 -1/2   1   5     -40.73609912       -61857.102     0.329
   4   2p3/2  1/2  -2   3     -40.10249824        11702.032     0.335
   4   2p1/2  1/2   1   3     -40.73666455        61908.841    -0.334
   4   2p3/2  3/2  -2   3     -40.10192116        35187.556     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49034695       -29941.386    -1.000
   4   3s1/2  1/2  -1   3      -4.48515141        29936.151     1.000
                                                     -5.236     0.000

   4   3p3/2 -3/2  -2  14      -2.38334557        -4284.692    -1.000
   4   3p3/2 -1/2  -2   4      -2.38158511        -1515.240    -0.273
   4   3p1/2 -1/2   1   5      -2.45674886        -7474.014     0.272
   4   3p3/2  1/2  -2   4      -2.37990381         1356.108     0.390
   4   3p1/2  1/2   1   4      -2.45843771         7634.322    -0.390
   4   3p3/2  3/2  -2   3      -2.37829186         4283.513     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.351
                                      (S)             7.384
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000626

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523726      -345275.735    -0.997
   5   1s1/2  1/2  -1   2    -109.41524225       345275.754     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173212       -23352.204    -1.000
   5   2s1/2  1/2  -1   2      -6.77173341        23352.227     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269121        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269145        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01504948        -6011.282     0.333
   5   2p3/2  1/2  -2   3      -3.98269168         1182.521     0.333
   5   2p1/2  1/2   1   3      -4.01504922         6011.232    -0.333
   5   2p3/2  3/2  -2   2      -3.98269192         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007558     -1761353.635    -0.992
   6   1s1/2  1/2  -1   2    -355.65006430      1761353.685     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297162      -154128.653    -0.999
   6   2s1/2  1/2  -1   2     -38.16293594       154128.793     0.999
                                                      0.140    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558089       -25845.841    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556993        -8615.846    -0.333
   6   2p1/2 -1/2   1   5     -31.71854750       -45066.451     0.332
   6   2p3/2  1/2  -2   3     -31.29555896         8614.722     0.333
   6   2p1/2  1/2   1   3     -31.71855835        45067.553    -0.332
   6   2p3/2  3/2  -2   2     -31.29554800        25845.863     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338206       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39326763        21260.977     1.000
                                                      0.062    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937710        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933672         -993.943    -0.331
   6   3p1/2 -1/2   1   5      -1.70757919        -5200.664     0.331
   6   3p3/2  1/2  -2   3      -1.65929641          989.762     0.335
   6   3p1/2  1/2   1   3      -1.70761935         5204.815    -0.335
   6   3p3/2  3/2  -2   3      -1.65925616         2975.548     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.250
                                      (S)             0.252
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000210

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765043     -2023733.788    -0.991
   7   1s1/2  1/2  -1   2    -392.05764339      2023733.776     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01340336      -180159.210    -0.998
   7   2s1/2  1/2  -1   3     -43.01374261       180157.303     0.998
                                                     -1.907     0.000

   7   2p3/2 -3/2  -2   9     -35.61743113       -30276.161    -0.998
   7   2p3/2 -1/2  -2   3     -35.61751895       -10087.720    -0.333
   7   2p1/2 -1/2   1   5     -36.13789575       -53017.404     0.332
   7   2p3/2  1/2  -2   3     -35.61760680        10096.286     0.332
   7   2p1/2  1/2   1   3     -36.13780982        53009.166    -0.331
   7   2p3/2  3/2  -2   3     -35.61769468        30275.837     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95536880       -25417.061    -1.000
   7   3s1/2  1/2  -1   3      -3.95623756        25417.730     1.000
                                                      0.669    -0.000

   7   3p3/2 -3/2  -2  14      -2.03639250        -3606.304    -1.000
   7   3p3/2 -1/2  -2   4      -2.03667120        -1188.516    -0.345
   7   3p1/2 -1/2   1   5      -2.09853420        -6347.992     0.345
   7   3p3/2  1/2  -2   3      -2.03695245         1216.298     0.321
   7   3p1/2  1/2   1   3      -2.09825191         6320.043    -0.321
   7   3p3/2  3/2  -2   3      -2.03723631         3606.473     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.243
                                      (S)            -1.249
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000151

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146191     -2312163.445    -0.990
   8   1s1/2  1/2  -1   2    -430.22149362      2312162.381     0.990
                                                     -1.065     0.000

   8   2s1/2 -1/2  -1   7     -48.06232491      -209129.000    -0.998
   8   2s1/2  1/2  -1   3     -48.06885174       209092.667     0.998
                                                    -36.333     0.000

   8   2p3/2 -3/2  -2   9     -40.11775475       -35190.029    -0.998
   8   2p3/2 -1/2  -2   4     -40.11945004       -11650.578    -0.340
   8   2p1/2 -1/2   1   5     -40.75475493       -61959.145     0.339
   8   2p3/2  1/2  -2   3     -40.12115422        11809.278     0.326
   8   2p1/2  1/2   1   3     -40.75308847        61806.675    -0.324
   8   2p3/2  3/2  -2   3     -40.12286742        35183.892     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49580496       -29946.289    -1.000
   8   3s1/2  1/2  -1   3      -4.51110660        29962.094     1.000
                                                     15.805    -0.000

   8   3p3/2 -3/2  -2  14      -2.38826868        -4286.496    -1.000
   8   3p3/2 -1/2  -2   4      -2.39262632        -1257.243    -0.488
   8   3p1/2 -1/2   1   5      -2.47558559        -7742.838     0.488
   8   3p3/2  1/2  -2   4      -2.39750159         1731.352     0.146
   8   3p1/2  1/2   1   4      -2.47068755         7265.155    -0.146
   8   3p3/2  3/2  -2   3      -2.40313877         4290.071     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.498
                                      (S)           -21.592
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001387


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340837910
                  INT       -0.0340837910     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001933885
                  INT       -0.0001933885     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000068892
                  INT        0.0000068892     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121486445
                  INT       -0.0121486445     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018251059
                  INT       -0.0018251059     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000860894
                  INT       -0.0000860894     RAT   1.0000000000
 IT   3  charge   DNS        0.0100594151
                  INT        0.0100594151     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042422259
                  INT       -0.0042422259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000702579
                  INT        0.0000702579     RAT   1.0000000000
 IT   4  charge   DNS        0.0164343533
                  INT        0.0164343533     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036614319
                  INT       -0.0036614319     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000127657
                  INT       -0.0000127657     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338739549
                  INT       -0.0338739549     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003252103
                  INT       -0.0003252103     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000014586
                  INT        0.0000014586     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561183316
                  INT       -0.0561183316     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010785655
                  INT       -0.0010785655     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000048753
                  INT        0.0000048753     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557803028
                  INT       -0.0557803028     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003372820
                  INT       -0.0003372820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001030650
                  INT       -0.0001030650     RAT   1.0000000000
 IT   8  charge   DNS       -0.0445118841
                  INT       -0.0445118841     RAT   1.0000000000
 IT   8  spin     DNS        0.0055415029
                  INT        0.0055415029     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005774437
                  INT       -0.0005774437     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999894912
 <SCF>:     TOTDOSEF    27.3158725088  TOTDOSEFX   27.3158725088

 <CHRDNS>:  TOTNOS       8.9999894912  DQ          -0.0000105088
 <CHRDNS>:  TOTDOS      27.3158725088  TOTDOSX     27.3158725088


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001051 els.
 E_F CORRECTION      0.00000038
 NEW FERMI ENERGY    0.70087194


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0022  -0.0005  -0.00000  0.00000    -1.56 s      0.00
  p    1.3738   1.5323    0.0297  -0.0010   0.00046 -0.00002    -0.00 ns     0.00
  d    1.3441   0.3159    0.0466   0.0009  -0.00104 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0102   0.0007  -0.00017  0.00001   -0.01
 sum   3.1772   2.9604    0.0887   0.0001  -0.00076 -0.00001    -1.58 v+c   -1.58
 E_band         1.28616734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0019  -0.0005  -0.00000  0.00000    -2.91 s      1.46
  p    2.3227   0.6544   -0.0061  -0.0010  -0.00008 -0.00004    -0.05 ns    -0.01
  d   17.5050   2.6100   -0.8378  -0.0152   0.04571 -0.00028    -0.01 cor    1.45
  f    0.3588   0.0666    0.0096   0.0006  -0.00006  0.00002   -0.01
 sum  20.3155   3.8943   -0.8323  -0.0162   0.04556 -0.00031    -2.98 v+c   -1.53
 E_band         2.23378447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0021  -0.0009  -0.00000  0.00000    -5.12 s      4.67
  p    2.1393   0.7211    0.0051  -0.0017   0.00003 -0.00004    -0.02 ns    -0.03
  d   15.9759   3.5947   -0.2634  -0.0490   0.01287  0.00070     0.36 cor    4.64
  f    0.3474   0.0633    0.0094   0.0006  -0.00007  0.00002   -0.01
 sum  18.5873   4.9860   -0.2469  -0.0510   0.01283  0.00068    -4.79 v+c   -0.14
 E_band         2.88153200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1239   0.6414    0.0021  -0.0012  -0.00000  0.00000    -6.64 s      7.38
  p    2.0701   0.7644    0.0096  -0.0020   0.00008 -0.00003    -0.01 ns    -0.03
  d   13.6154   4.5968    0.2485  -0.0759  -0.00883  0.00065     0.56 cor    7.35
  f    0.3357   0.0605    0.0092   0.0005  -0.00007  0.00002   -0.01
 sum  16.1451   6.0629    0.2694  -0.0785  -0.00883  0.00063    -6.10 v+c    1.25
 E_band         3.50839499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0103   0.0003  -0.00000 -0.00000     1.12 s      0.04
  p    1.3062   1.5378    0.0284  -0.0004  -0.00042  0.00001     0.01 ns     0.00
  d    1.7646   0.3787   -0.0098  -0.0017   0.00102 -0.00000     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6103   3.0176    0.0291  -0.0022   0.00064 -0.00000     1.15 v+c    1.19
 E_band         1.25938467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0078  -0.0002  -0.00000  0.00000    -0.67 s      0.25
  p    1.6862   0.7343    0.0174  -0.0014  -0.00059  0.00001     0.02 ns    -0.00
  d   10.6834   2.5892    0.2898  -0.0024  -0.01407  0.00002     0.01 cor    0.25
  f    0.3238   0.0693    0.0009  -0.0004   0.00005 -0.00000    0.01
 sum  12.8896   3.9424    0.3159  -0.0044  -0.01461  0.00003    -0.63 v+c   -0.38
 E_band         2.15483324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0081   0.0000  -0.00000 -0.00000     0.50 s     -1.25
  p    1.6143   0.7912    0.0196  -0.0010  -0.00059  0.00001     0.01 ns     0.01
  d   15.8984   3.5849    0.5486   0.0141  -0.02028 -0.00054    -0.20 cor   -1.24
  f    0.3108   0.0663    0.0007  -0.0004   0.00004 -0.00000    0.01
 sum  18.0239   5.0325    0.5769   0.0127  -0.02082 -0.00054     0.32 v+c   -0.92
 E_band         2.79599568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0083   0.0021  -0.00000 -0.00000    12.15 s    -21.59
  p    1.6067   0.8218    0.0179   0.0020  -0.00055 -0.00002    -0.05 ns     0.09
  d   21.5890   4.6091    1.0812   0.2192   0.06138 -0.00350    -2.28 cor  -21.50
  f    0.2984   0.0633    0.0009  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7012   6.1125    1.1082   0.2229   0.06088 -0.00352     9.82 v+c  -11.68
 E_band         3.44830934 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3159   9.0000             0.0196           -0.00065
 E_band         4.87959989 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960386169386378     
 <SCF>:   QEL    21.894263380599309     
 <SCF>:   QEL    22.985963012383873     
 <SCF>:   QEL    24.062917783478809     
 <SCF>:   QEL    13.017563926429011     
 <SCF>:   QEL    21.942446162713075     
 <SCF>:   QEL    23.032490169522294     
 <SCF>:   QEL    24.112515507110377     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89426  -0.10574  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98596  -0.01404   0.00000    1  -0.00961   0.00673
       4   721  24  24.06292   0.06292  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00961  -0.00673
       8   721  24  24.11252   0.11252  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455996

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751038
 *******************************************************************************

     rms-error for type  1:  V =  1.1723D-04     B =  1.7553D-05
     rms-error for type  2:  V =  3.9204D-04     B =  1.2393D-05
     rms-error for type  3:  V =  2.0747D-04     B =  2.0051D-04
     rms-error for type  4:  V =  1.5866D-04     B =  3.3225D-04
     rms-error for type  5:  V =  3.1717D-04     B =  6.8779D-05
     rms-error for type  6:  V =  2.9275D-04     B =  5.9895D-05
     rms-error for type  7:  V =  1.6754D-04     B =  1.7944D-04
     rms-error for type  8:  V =  9.5920D-04     B =  4.1338D-04
     iter. 103     average:  V =  9.5920D-04     B =  4.1338D-04

     execution time for last iteration        13.427 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.959E-03 0.413E-03 EF  0.70087  0.00000 D  27.316 M   0.0196  -0.0007
     ETOT      -3090.30455996    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750461     2     4    core     -
          Al     1  13   2  p  1/2      -3.993521
          Al     1  13   2  p  3/2      -3.961201     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616528     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126792     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682681
          Ti     2  22   2  p  3/2     -31.259678     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364701     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681015
          Ti     2  22   3  p  3/2      -1.632935     6    18    core     -

          V      3  23   1  s  1/2    -392.027141     2     2    core     -
          V      3  23   2  s  1/2     -42.982346     2     4    core     -
          V      3  23   2  p  1/2     -36.106724
          V      3  23   2  p  3/2     -35.586430     6    10    core     -
          V      3  23   3  s  1/2      -3.929464     2    12    core     -
          V      3  23   3  p  1/2      -2.073428
          V      3  23   3  p  3/2      -2.012012     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048163     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736385
          Cr     4  24   2  p  3/2     -40.102792     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487750     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457520
          Cr     4  24   3  p  3/2      -2.380819     6    18    core     -

          Al     5  13   1  s  1/2    -109.415241     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015050
          Al     5  13   2  p  3/2      -3.982692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650073     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295566     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393325     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707600
          Ti     6  22   3  p  3/2      -1.659317     6    18    core     -

          V      7  23   1  s  1/2    -392.057650     2     2    core     -
          V      7  23   2  s  1/2     -43.013575     2     4    core     -
          V      7  23   2  p  1/2     -36.137855
          V      7  23   2  p  3/2     -35.617565     6    10    core     -
          V      7  23   3  s  1/2      -3.955804     2    12    core     -
          V      7  23   3  p  1/2      -2.098391
          V      7  23   3  p  3/2      -2.036815     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221493     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065600     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753925
          Cr     8  24   2  p  3/2     -40.120323     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503462     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472502
          Cr     8  24   3  p  3/2      -2.395709     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634596      -345271.246    -0.997
   1   1s1/2  1/2  -1   2    -109.38632743       345271.261     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047096       -23336.134    -1.000
   1   2s1/2  1/2  -1   3      -6.75045080        23336.123     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96121264        -3543.647    -1.000
   1   2p3/2 -1/2  -2   3      -3.96120471        -1181.943    -0.333
   1   2p1/2 -1/2   1   5      -3.99351683        -6004.076     0.332
   1   2p3/2  1/2  -2   3      -3.96119679         1180.490     0.334
   1   2p1/2  1/2   1   3      -3.99352475         6005.529    -0.334
   1   2p3/2  3/2  -2   3      -3.96118887         3543.648     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61653268     -1761355.806    -0.992
   2   1s1/2  1/2  -1   2    -355.61652403      1761355.853     0.992
                                                      0.047    -0.000

   2   2s1/2 -1/2  -1   8     -38.12694488      -154129.448    -0.999
   2   2s1/2  1/2  -1   3     -38.12663829       154131.084     0.999
                                                      1.636    -0.000

   2   2p3/2 -3/2  -2  10     -31.25980113       -25846.430    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971929        -8619.714    -0.332
   2   2p1/2 -1/2   1   5     -31.68264100       -45064.228     0.331
   2   2p3/2  1/2  -2   3     -31.25963747         8611.339     0.333
   2   2p1/2  1/2   1   3     -31.68272128        45072.324    -0.332
   2   2p3/2  3/2  -2   3     -31.25955568        25846.707     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36515087       -21218.410    -1.000
   2   3s1/2  1/2  -1   3      -3.36425204        21218.175     1.000
                                                     -0.234     0.000

   2   3p3/2 -3/2  -2  14      -1.63337958        -2965.665    -1.000
   2   3p3/2 -1/2  -2   4      -1.63307959        -1004.354    -0.317
   2   3p1/2 -1/2   1   5      -1.68087056        -5170.042     0.316
   2   3p3/2  1/2  -2   3      -1.63278333          973.563     0.350
   2   3p1/2  1/2   1   3      -1.68116725         5200.887    -0.349
   2   3p3/2  3/2  -2   3      -1.63249065         2965.602     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.437
                                      (S)             1.448
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000716

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02714667     -2023733.308    -0.991
   3   1s1/2  1/2  -1   2    -392.02713455      2023733.483     0.991
                                                      0.175    -0.000

   3   2s1/2 -1/2  -1   7     -42.98293110      -180155.016    -0.998
   3   2s1/2  1/2  -1   3     -42.98176182       180161.418     0.998
                                                      6.402    -0.000

   3   2p3/2 -3/2  -2   9     -35.58689177       -30275.627    -0.998
   3   2p3/2 -1/2  -2   3     -35.58658379       -10107.096    -0.331
   3   2p1/2 -1/2   1   5     -36.10657367       -52999.111     0.330
   3   2p3/2  1/2  -2   3     -35.58627617        10077.095     0.334
   3   2p1/2  1/2   1   3     -36.10687494        53028.016    -0.333
   3   2p3/2  3/2  -2   3     -35.58596891        30276.710     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93098544       -25386.610    -1.000
   3   3s1/2  1/2  -1   3      -3.92794213        25384.645     1.000
                                                     -1.965     0.000

   3   3p3/2 -3/2  -2  14      -2.01350167        -3598.846    -1.000
   3   3p3/2 -1/2  -2   4      -2.01247565        -1252.124    -0.289
   3   3p1/2 -1/2   1   5      -2.07296223        -6268.273     0.289
   3   3p3/2  1/2  -2   4      -2.01148339         1153.889     0.375
   3   3p1/2  1/2   1   4      -2.07395741         6366.957    -0.375
   3   3p3/2  3/2  -2   3      -2.01052176         3598.385     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.587
                                      (S)             4.612
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000928

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20278142     -2312159.086    -0.990
   4   1s1/2  1/2  -1   2    -430.20275894      2312159.466     0.990
                                                      0.380    -0.000

   4   2s1/2 -1/2  -1   7     -48.04925137      -209103.142    -0.998
   4   2s1/2  1/2  -1   3     -48.04707404       209115.204     0.998
                                                     12.062    -0.000

   4   2p3/2 -3/2  -2   9     -40.10364739       -35185.508    -0.998
   4   2p3/2 -1/2  -2   3     -40.10307645       -11755.484    -0.330
   4   2p1/2 -1/2   1   5     -40.73610727       -61857.474     0.329
   4   2p3/2  1/2  -2   3     -40.10250650        11702.410     0.335
   4   2p1/2  1/2   1   3     -40.73666472        61908.482    -0.334
   4   2p3/2  3/2  -2   3     -40.10193756        35187.544     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031098       -29941.353    -1.000
   4   3s1/2  1/2  -1   3      -4.48518895        29936.192     1.000
                                                     -5.162     0.000

   4   3p3/2 -3/2  -2  14      -2.38331052        -4284.684    -1.000
   4   3p3/2 -1/2  -2   4      -2.38157606        -1513.896    -0.274
   4   3p1/2 -1/2   1   5      -2.45675941        -7475.368     0.273
   4   3p3/2  1/2  -2   4      -2.37991845         1357.024     0.389
   4   3p1/2  1/2   1   4      -2.45842444         7633.399    -0.389
   4   3p3/2  3/2  -2   3      -2.37832832         4283.523     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.247
                                      (S)             7.280
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000617

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523829      -345275.736    -0.997
   5   1s1/2  1/2  -1   2    -109.41524320       345275.755     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173310       -23352.204    -1.000
   5   2s1/2  1/2  -1   2      -6.77173436        23352.227     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269213        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269236        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01505038        -6011.281     0.333
   5   2p3/2  1/2  -2   3      -3.98269259         1182.520     0.333
   5   2p1/2  1/2   1   3      -4.01505013         6011.233    -0.333
   5   2p3/2  3/2  -2   2      -3.98269282         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007834     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.65006719      1761353.688     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297235      -154128.657    -0.999
   6   2s1/2  1/2  -1   2     -38.16293712       154128.795     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558184       -25845.842    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557101        -8615.839    -0.333
   6   2p1/2 -1/2   1   5     -31.71854873       -45066.459     0.332
   6   2p3/2  1/2  -2   3     -31.29556019         8614.729     0.333
   6   2p1/2  1/2   1   3     -31.71855945        45067.547    -0.332
   6   2p3/2  3/2  -2   2     -31.29554936        25845.864     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338178       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39326881        21260.976     1.000
                                                      0.062    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937680        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933693         -993.916    -0.331
   6   3p1/2 -1/2   1   5      -1.70757991        -5200.690     0.331
   6   3p3/2  1/2  -2   3      -1.65929713          989.788     0.335
   6   3p1/2  1/2   1   3      -1.70761956         5204.788    -0.335
   6   3p3/2  3/2  -2   3      -1.65925740         2975.548     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.247
                                      (S)             0.249
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000207

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765385     -2023733.791    -0.991
   7   1s1/2  1/2  -1   2    -392.05764690      2023733.779     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01340839      -180159.194    -0.998
   7   2s1/2  1/2  -1   3     -43.01374066       180157.326     0.998
                                                     -1.868     0.000

   7   2p3/2 -3/2  -2   9     -35.61743561       -30276.158    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752161       -10087.808    -0.333
   7   2p1/2 -1/2   1   5     -36.13789663       -53017.320     0.332
   7   2p3/2  1/2  -2   3     -35.61760765        10096.197     0.332
   7   2p1/2  1/2   1   3     -36.13781247        53009.253    -0.331
   7   2p3/2  3/2  -2   3     -35.61769371        30275.841     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95537855       -25417.067    -1.000
   7   3s1/2  1/2  -1   3      -3.95622936        25417.723     1.000
                                                      0.656    -0.000

   7   3p3/2 -3/2  -2  14      -2.03640203        -3606.306    -1.000
   7   3p3/2 -1/2  -2   4      -2.03667501        -1188.792    -0.345
   7   3p1/2 -1/2   1   5      -2.09853196        -6347.714     0.345
   7   3p3/2  1/2  -2   3      -2.03695044         1215.999     0.321
   7   3p1/2  1/2   1   3      -2.09825551         6320.343    -0.321
   7   3p3/2  3/2  -2   3      -2.03722836         3606.472     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.217
                                      (S)            -1.223
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000148

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147751     -2312163.443    -0.990
   8   1s1/2  1/2  -1   2    -430.22150881      2312162.392     0.990
                                                     -1.051     0.000

   8   2s1/2 -1/2  -1   7     -48.06237779      -209128.782    -0.998
   8   2s1/2  1/2  -1   3     -48.06882290       209092.904     0.998
                                                    -35.878     0.000

   8   2p3/2 -3/2  -2   9     -40.11779923       -35189.992    -0.998
   8   2p3/2 -1/2  -2   4     -40.11947341       -11651.549    -0.340
   8   2p1/2 -1/2   1   5     -40.75475678       -61958.217     0.339
   8   2p3/2  1/2  -2   3     -40.12115624        11808.261     0.326
   8   2p1/2  1/2   1   3     -40.75311119        61807.656    -0.325
   8   2p3/2  3/2  -2   3     -40.12284788        35183.932     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49590663       -29946.406    -1.000
   8   3s1/2  1/2  -1   3      -4.51101676        29962.013     1.000
                                                     15.607    -0.000

   8   3p3/2 -3/2  -2  14      -2.38836718        -4286.523    -1.000
   8   3p3/2 -1/2  -2   4      -2.39267716        -1258.707    -0.486
   8   3p1/2 -1/2   1   5      -2.47554562        -7741.359     0.486
   8   3p3/2  1/2  -2   4      -2.39749338         1726.727     0.149
   8   3p1/2  1/2   1   4      -2.47070691         7269.810    -0.148
   8   3p3/2  3/2  -2   3      -2.40305120         4290.053     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.230
                                      (S)           -21.322
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001371


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340850846
                  INT       -0.0340850846     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001910005
                  INT       -0.0001910005     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000068058
                  INT        0.0000068058     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121425738
                  INT       -0.0121425738     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018033542
                  INT       -0.0018033542     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000849849
                  INT       -0.0000849849     RAT   1.0000000000
 IT   3  charge   DNS        0.0100594479
                  INT        0.0100594479     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041883500
                  INT       -0.0041883500     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000693336
                  INT        0.0000693336     RAT   1.0000000000
 IT   4  charge   DNS        0.0164338489
                  INT        0.0164338489     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036150433
                  INT       -0.0036150433     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000125527
                  INT       -0.0000125527     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338744222
                  INT       -0.0338744222     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003211701
                  INT       -0.0003211701     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000014352
                  INT        0.0000014352     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561206522
                  INT       -0.0561206522     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010652922
                  INT       -0.0010652922     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000047814
                  INT        0.0000047814     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557854219
                  INT       -0.0557854219     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003347163
                  INT       -0.0003347163     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001016935
                  INT       -0.0001016935     RAT   1.0000000000
 IT   8  charge   DNS       -0.0445303051
                  INT       -0.0445303051     RAT   1.0000000000
 IT   8  spin     DNS        0.0054710559
                  INT        0.0054710559     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005704829
                  INT       -0.0005704829     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005377
 <SCF>:     TOTDOSEF    27.3151184214  TOTDOSEFX   27.3151184214

 <CHRDNS>:  TOTNOS       9.0000005377  DQ           0.0000005377
 <CHRDNS>:  TOTDOS      27.3151184214  TOTDOSX     27.3151184214


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000054 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70087192


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0022  -0.0005  -0.00000  0.00000    -1.54 s      0.00
  p    1.3737   1.5323    0.0293  -0.0010   0.00046 -0.00002    -0.00 ns     0.00
  d    1.3441   0.3159    0.0460   0.0009  -0.00103 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0101   0.0006  -0.00017  0.00001   -0.01
 sum   3.1771   2.9604    0.0876   0.0001  -0.00075 -0.00001    -1.56 v+c   -1.56
 E_band         1.28616517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1290   0.5633    0.0019  -0.0005  -0.00000  0.00000    -2.88 s      1.45
  p    2.3225   0.6544   -0.0060  -0.0010  -0.00008 -0.00004    -0.05 ns    -0.01
  d   17.5035   2.6100   -0.8269  -0.0151   0.04513 -0.00028    -0.01 cor    1.44
  f    0.3588   0.0666    0.0095   0.0006  -0.00006  0.00002   -0.01
 sum  20.3139   3.8943   -0.8216  -0.0161   0.04499 -0.00030    -2.94 v+c   -1.51
 E_band         2.23378390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0020  -0.0009  -0.00000  0.00000    -5.05 s      4.61
  p    2.1391   0.7211    0.0050  -0.0016   0.00003 -0.00004    -0.02 ns    -0.03
  d   15.9747   3.5946   -0.2599  -0.0484   0.01271  0.00069     0.36 cor    4.59
  f    0.3474   0.0633    0.0093   0.0005  -0.00007  0.00002   -0.01
 sum  18.5859   4.9860   -0.2435  -0.0504   0.01267  0.00067    -4.73 v+c   -0.14
 E_band         2.88152933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1239   0.6414    0.0021  -0.0011  -0.00000  0.00000    -6.55 s      7.28
  p    2.0699   0.7644    0.0094  -0.0019   0.00008 -0.00003    -0.01 ns    -0.03
  d   13.6146   4.5968    0.2450  -0.0749  -0.00869  0.00064     0.55 cor    7.25
  f    0.3357   0.0605    0.0091   0.0005  -0.00007  0.00002   -0.01
 sum  16.1441   6.0629    0.2656  -0.0775  -0.00868  0.00063    -6.01 v+c    1.23
 E_band         3.50839431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0101   0.0003  -0.00000 -0.00000     1.11 s      0.04
  p    1.3062   1.5378    0.0281  -0.0004  -0.00042  0.00001     0.01 ns     0.00
  d    1.7645   0.3787   -0.0097  -0.0017   0.00100 -0.00000     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6101   3.0176    0.0287  -0.0021   0.00063 -0.00000     1.13 v+c    1.17
 E_band         1.25938335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0077  -0.0002  -0.00000  0.00000    -0.67 s      0.25
  p    1.6861   0.7343    0.0172  -0.0014  -0.00058  0.00001     0.02 ns    -0.00
  d   10.6830   2.5892    0.2860  -0.0024  -0.01389  0.00002     0.01 cor    0.25
  f    0.3238   0.0693    0.0008  -0.0004   0.00004 -0.00000    0.01
 sum  12.8891   3.9424    0.3118  -0.0044  -0.01442  0.00002    -0.63 v+c   -0.38
 E_band         2.15483066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0080   0.0000  -0.00000 -0.00000     0.49 s     -1.22
  p    1.6142   0.7912    0.0193  -0.0010  -0.00058  0.00001     0.01 ns     0.01
  d   15.8980   3.5849    0.5414   0.0138  -0.02003 -0.00053    -0.20 cor   -1.22
  f    0.3108   0.0663    0.0007  -0.0004   0.00004 -0.00000    0.01
 sum  18.0233   5.0325    0.5694   0.0124  -0.02056 -0.00053     0.31 v+c   -0.91
 E_band         2.79599229 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0082   0.0020  -0.00000 -0.00000    11.99 s    -21.32
  p    1.6066   0.8218    0.0176   0.0020  -0.00054 -0.00002    -0.05 ns     0.09
  d   21.5907   4.6091    1.0679   0.2164   0.06060 -0.00346    -2.25 cor  -21.23
  f    0.2984   0.0633    0.0008  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7027   6.1125    1.0945   0.2201   0.06011 -0.00348     9.70 v+c  -11.53
 E_band         3.44832451 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3151   9.0000             0.0193           -0.00065
 E_band         4.87959933 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960385067192252     
 <SCF>:   QEL    21.894260298269657     
 <SCF>:   QEL    22.985960606579717     
 <SCF>:   QEL    24.062916271790378     
 <SCF>:   QEL    13.017562903027438     
 <SCF>:   QEL    21.942444607206671     
 <SCF>:   QEL    23.032489549154580     
 <SCF>:   QEL    24.112526499023009     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89426  -0.10574   0.00000    1  -0.00961   0.00673
       3   721  23  22.98596  -0.01404  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06292   0.06292  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11253   0.11253   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455985

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751039
 *******************************************************************************

     rms-error for type  1:  V =  1.2948D-04     B =  1.6921D-05
     rms-error for type  2:  V =  4.3160D-04     B =  1.7467D-05
     rms-error for type  3:  V =  2.2476D-04     B =  1.9662D-04
     rms-error for type  4:  V =  1.6850D-04     B =  3.3362D-04
     rms-error for type  5:  V =  3.4251D-04     B =  6.9608D-05
     rms-error for type  6:  V =  3.1777D-04     B =  6.0723D-05
     rms-error for type  7:  V =  1.7738D-04     B =  1.8225D-04
     rms-error for type  8:  V =  1.0351D-03     B =  4.0625D-04
     iter. 104     average:  V =  1.0351D-03     B =  4.0625D-04

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.104E-02 0.406E-03 EF  0.70087 -0.00000 D  27.315 M   0.0193  -0.0006
     ETOT      -3090.30455985    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750458     2     4    core     -
          Al     1  13   2  p  1/2      -3.993518
          Al     1  13   2  p  3/2      -3.961198     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616535     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126795     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682685
          Ti     2  22   2  p  3/2     -31.259682     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364705     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681019
          Ti     2  22   3  p  3/2      -1.632939     6    18    core     -

          V      3  23   1  s  1/2    -392.027144     2     2    core     -
          V      3  23   2  s  1/2     -42.982346     2     4    core     -
          V      3  23   2  p  1/2     -36.106724
          V      3  23   2  p  3/2     -35.586430     6    10    core     -
          V      3  23   3  s  1/2      -3.929462     2    12    core     -
          V      3  23   3  p  1/2      -2.073426
          V      3  23   3  p  3/2      -2.012010     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048162     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736384
          Cr     4  24   2  p  3/2     -40.102792     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487748     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457518
          Cr     4  24   3  p  3/2      -2.380817     6    18    core     -

          Al     5  13   1  s  1/2    -109.415238     2     2    core     -
          Al     5  13   2  s  1/2      -6.771731     2     4    core     -
          Al     5  13   2  p  1/2      -4.015048
          Al     5  13   2  p  3/2      -3.982690     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650072     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393324     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707598
          Ti     6  22   3  p  3/2      -1.659315     6    18    core     -

          V      7  23   1  s  1/2    -392.057651     2     2    core     -
          V      7  23   2  s  1/2     -43.013574     2     4    core     -
          V      7  23   2  p  1/2     -36.137855
          V      7  23   2  p  3/2     -35.617565     6    10    core     -
          V      7  23   3  s  1/2      -3.955802     2    12    core     -
          V      7  23   3  p  1/2      -2.098389
          V      7  23   3  p  3/2      -2.036813     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221463     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065567     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753892
          Cr     8  24   2  p  3/2     -40.120291     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503443     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472485
          Cr     8  24   3  p  3/2      -2.395692     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634327      -345271.244    -0.997
   1   1s1/2  1/2  -1   2    -109.38632386       345271.259     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75046809       -23336.136    -1.000
   1   2s1/2  1/2  -1   3      -6.75044698        23336.124     1.000
                                                     -0.011     0.000

   1   2p3/2 -3/2  -2  18      -3.96121003        -3543.647    -1.000
   1   2p3/2 -1/2  -2   3      -3.96120173        -1181.979    -0.333
   1   2p1/2 -1/2   1   5      -3.99351346        -6004.041     0.332
   1   2p3/2  1/2  -2   3      -3.96119342         1180.455     0.334
   1   2p1/2  1/2   1   3      -3.99352177         6005.564    -0.334
   1   2p3/2  3/2  -2   3      -3.96118512         3543.648     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61653925     -1761355.809    -0.992
   2   1s1/2  1/2  -1   2    -355.61653014      1761355.858     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.12695369      -154129.423    -0.999
   2   2s1/2  1/2  -1   3     -38.12663613       154131.117     0.999
                                                      1.693    -0.000

   2   2p3/2 -3/2  -2  10     -31.25980918       -25846.426    -0.998
   2   2p3/2 -1/2  -2   3     -31.25972438        -8619.866    -0.332
   2   2p1/2 -1/2   1   5     -31.68264320       -45064.084     0.331
   2   2p3/2  1/2  -2   3     -31.25963962         8611.188     0.333
   2   2p1/2  1/2   1   3     -31.68272637        45072.471    -0.332
   2   2p3/2  3/2  -2   3     -31.25955489        25846.713     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36517021       -21218.412    -1.000
   2   3s1/2  1/2  -1   3      -3.36423951        21218.168     1.000
                                                     -0.243     0.000

   2   3p3/2 -3/2  -2  14      -1.63339882        -2965.665    -1.000
   2   3p3/2 -1/2  -2   4      -1.63308808        -1004.929    -0.316
   2   3p1/2 -1/2   1   5      -1.68086907        -5169.465     0.316
   2   3p3/2  1/2  -2   3      -1.63278133          973.047     0.350
   2   3p1/2  1/2   1   3      -1.68117626         5201.403    -0.350
   2   3p3/2  3/2  -2   3      -1.63247842         2965.601     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.487
                                      (S)             1.499
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000741

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02715074     -2023733.311    -0.991
   3   1s1/2  1/2  -1   2    -392.02713805      2023733.493     0.991
                                                      0.183    -0.000

   3   2s1/2 -1/2  -1   7     -42.98295532      -180154.886    -0.998
   3   2s1/2  1/2  -1   3     -42.98173622       180161.561     0.998
                                                      6.675    -0.000

   3   2p3/2 -3/2  -2   9     -35.58691122       -30275.606    -0.998
   3   2p3/2 -1/2  -2   3     -35.58659010       -10107.739    -0.331
   3   2p1/2 -1/2   1   5     -36.10656710       -52998.495     0.330
   3   2p3/2  1/2  -2   3     -35.58626937        10076.459     0.334
   3   2p1/2  1/2   1   3     -36.10688121        53028.631    -0.333
   3   2p3/2  3/2  -2   3     -35.58594902        30276.735     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93104881       -25386.648    -1.000
   3   3s1/2  1/2  -1   3      -3.92787582        25384.600     1.000
                                                     -2.048     0.000

   3   3p3/2 -3/2  -2  14      -2.01356386        -3598.855    -1.000
   3   3p3/2 -1/2  -2   4      -2.01249263        -1254.523    -0.287
   3   3p1/2 -1/2   1   5      -2.07294256        -6265.863     0.287
   3   3p3/2  1/2  -2   4      -2.01145818         1152.093     0.377
   3   3p1/2  1/2   1   4      -2.07398004         6368.762    -0.377
   3   3p3/2  3/2  -2   3      -2.01045696         3598.375     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.783
                                      (S)             4.809
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000968

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20278570     -2312159.085    -0.990
   4   1s1/2  1/2  -1   2    -430.20276226      2312159.483     0.990
                                                      0.398    -0.000

   4   2s1/2 -1/2  -1   7     -48.04930392      -209102.852    -0.998
   4   2s1/2  1/2  -1   3     -48.04701949       209115.508     0.998
                                                     12.656    -0.000

   4   2p3/2 -3/2  -2   9     -40.10368889       -35185.459    -0.998
   4   2p3/2 -1/2  -2   3     -40.10308983       -11756.800    -0.330
   4   2p1/2 -1/2   1   5     -40.73609319       -61856.213     0.329
   4   2p3/2  1/2  -2   3     -40.10249187        11701.117     0.335
   4   2p1/2  1/2   1   3     -40.73667803        61909.728    -0.334
   4   2p3/2  3/2  -2   3     -40.10189502        35187.596     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49043477       -29941.478    -1.000
   4   3s1/2  1/2  -1   3      -4.48506052        29936.064     1.000
                                                     -5.414     0.000

   4   3p3/2 -3/2  -2  14      -2.38343105        -4284.712    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160726        -1518.522    -0.271
   4   3p1/2 -1/2   1   5      -2.45672367        -7470.713     0.270
   4   3p3/2  1/2  -2   4      -2.37986835         1353.894     0.392
   4   3p1/2  1/2   1   4      -2.45847038         7636.557    -0.392
   4   3p3/2  3/2  -2   3      -2.37820346         4283.494     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.605
                                      (S)             7.639
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000647

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523516      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41524029       345275.752     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173026       -23352.205    -1.000
   5   2s1/2  1/2  -1   2      -6.77173157        23352.228     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98268946        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98268970        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01504773        -6011.282     0.333
   5   2p3/2  1/2  -2   3      -3.98268993         1182.521     0.333
   5   2p1/2  1/2   1   3      -4.01504747         6011.233    -0.333
   5   2p3/2  3/2  -2   2      -3.98269017         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007805     -1761353.636    -0.992
   6   1s1/2  1/2  -1   2    -355.65006643      1761353.688     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297301      -154128.652    -0.999
   6   2s1/2  1/2  -1   2     -38.16293585       154128.799     0.999
                                                      0.146    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558239       -25845.841    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557099        -8615.869    -0.333
   6   2p1/2 -1/2   1   5     -31.71854813       -45066.430     0.332
   6   2p3/2  1/2  -2   3     -31.29555958         8614.700     0.333
   6   2p1/2  1/2   1   3     -31.71855942        45067.576    -0.332
   6   2p3/2  3/2  -2   2     -31.29554818        25845.864     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39338334       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39326419        21260.982     1.000
                                                      0.064    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937838        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933636         -994.029    -0.331
   6   3p1/2 -1/2   1   5      -1.70757721        -5200.580     0.331
   6   3p3/2  1/2  -2   3      -1.65929440          989.678     0.336
   6   3p1/2  1/2   1   3      -1.70761901         5204.900    -0.335
   6   3p3/2  3/2  -2   3      -1.65925252         2975.550     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.260
                                      (S)             0.262
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765469     -2023733.792    -0.991
   7   1s1/2  1/2  -1   2    -392.05764742      2023733.779     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01339705      -180159.259    -0.998
   7   2s1/2  1/2  -1   3     -43.01375194       180157.265     0.998
                                                     -1.994     0.000

   7   2p3/2 -3/2  -2   9     -35.61742686       -30276.169    -0.998
   7   2p3/2 -1/2  -2   3     -35.61751874       -10087.522    -0.333
   7   2p1/2 -1/2   1   5     -36.13789959       -53017.596     0.332
   7   2p3/2  1/2  -2   3     -35.61761065        10096.484     0.332
   7   2p1/2  1/2   1   3     -36.13780968        53008.978    -0.331
   7   2p3/2  3/2  -2   3     -35.61770259        30275.830     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95534745       -25417.052    -1.000
   7   3s1/2  1/2  -1   3      -3.95625633        25417.752     1.000
                                                      0.700    -0.000

   7   3p3/2 -3/2  -2  14      -2.03637154        -3606.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.03666301        -1187.900    -0.346
   7   3p1/2 -1/2   1   5      -2.09853955        -6348.615     0.346
   7   3p3/2  1/2  -2   3      -2.03695727         1216.967     0.320
   7   3p1/2  1/2   1   3      -2.09824420         6319.373    -0.320
   7   3p3/2  3/2  -2   3      -2.03725438         3606.478     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.301
                                      (S)            -1.308
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000159

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144700     -2312163.474    -0.990
   8   1s1/2  1/2  -1   2    -430.22147978      2312162.375     0.990
                                                     -1.099     0.000

   8   2s1/2 -1/2  -1   7     -48.06219957      -209129.587    -0.998
   8   2s1/2  1/2  -1   3     -48.06893552       209092.091     0.998
                                                    -37.497     0.000

   8   2p3/2 -3/2  -2   9     -40.11765261       -35190.129    -0.998
   8   2p3/2 -1/2  -2   4     -40.11940194       -11648.098    -0.340
   8   2p1/2 -1/2   1   5     -40.75476203       -61961.530     0.339
   8   2p3/2  1/2  -2   3     -40.12116072        11811.882     0.325
   8   2p1/2  1/2   1   3     -40.75304218        61804.174    -0.324
   8   2p3/2  3/2  -2   3     -40.12292911        35183.796     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49554771       -29945.990    -1.000
   8   3s1/2  1/2  -1   3      -4.51133938        29962.303     1.000
                                                     16.313    -0.000

   8   3p3/2 -3/2  -2  14      -2.38801960        -4286.429    -1.000
   8   3p3/2 -1/2  -2   4      -2.39249850        -1253.567    -0.492
   8   3p1/2 -1/2   1   5      -2.47569160        -7746.551     0.492
   8   3p3/2  1/2  -2   4      -2.39752453         1743.280     0.140
   8   3p1/2  1/2   1   4      -2.47064206         7253.149    -0.140
   8   3p3/2  3/2  -2   3      -2.40336585         4290.119     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.185
                                      (S)           -22.282
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001429


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340810382
                  INT       -0.0340810382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001994927
                  INT       -0.0001994927     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071011
                  INT        0.0000071011     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121640213
                  INT       -0.0121640213     RAT   1.0000000000
 IT   2  spin     DNS       -0.0018803939
                  INT       -0.0018803939     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000889226
                  INT       -0.0000889226     RAT   1.0000000000
 IT   3  charge   DNS        0.0100571437
                  INT        0.0100571437     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043777998
                  INT       -0.0043777998     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000725489
                  INT        0.0000725489     RAT   1.0000000000
 IT   4  charge   DNS        0.0164323455
                  INT        0.0164323455     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037788512
                  INT       -0.0037788512     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000132501
                  INT       -0.0000132501     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338732029
                  INT       -0.0338732029     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003354719
                  INT       -0.0003354719     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000015111
                  INT        0.0000015111     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561140561
                  INT       -0.0561140561     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011124892
                  INT       -0.0011124892     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000050611
                  INT        0.0000050611     RAT   1.0000000000
 IT   7  charge   DNS       -0.0557692828
                  INT       -0.0557692828     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003453631
                  INT       -0.0003453631     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001065013
                  INT       -0.0001065013     RAT   1.0000000000
 IT   8  charge   DNS       -0.0444640296
                  INT       -0.0444640296     RAT   1.0000000000
 IT   8  spin     DNS        0.0057200466
                  INT        0.0057200466     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005951558
                  INT       -0.0005951558     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000066772
 <SCF>:     TOTDOSEF    27.3176176045  TOTDOSEFX   27.3176176045

 <CHRDNS>:  TOTNOS       9.0000066772  DQ           0.0000066772
 <CHRDNS>:  TOTDOS      27.3176176045  TOTDOSX     27.3176176045


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000668 els.
 E_F CORRECTION     -0.00000024
 NEW FERMI ENERGY    0.70087168


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0992   1.0526    0.0023  -0.0005  -0.00000  0.00000    -1.61 s      0.00
  p    1.3739   1.5323    0.0306  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.3442   0.3159    0.0481   0.0009  -0.00108 -0.00001    -0.01 cor    0.00
  f    0.3601   0.0596    0.0105   0.0007  -0.00018  0.00001   -0.01
 sum   3.1774   2.9604    0.0915   0.0001  -0.00078 -0.00001    -1.63 v+c   -1.63
 E_band         1.28617179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1291   0.5633    0.0020  -0.0006  -0.00000  0.00000    -2.99 s      1.50
  p    2.3230   0.6544   -0.0063  -0.0011  -0.00008 -0.00005    -0.05 ns    -0.01
  d   17.5079   2.6100   -0.8650  -0.0157   0.04716 -0.00029    -0.02 cor    1.49
  f    0.3588   0.0666    0.0099   0.0006  -0.00006  0.00002   -0.01
 sum  20.3189   3.8942   -0.8594  -0.0167   0.04702 -0.00032    -3.07 v+c   -1.58
 E_band         2.23376554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1247   0.6069    0.0021  -0.0010  -0.00000  0.00000    -5.27 s      4.81
  p    2.1396   0.7211    0.0052  -0.0017   0.00003 -0.00004    -0.02 ns    -0.03
  d   15.9784   3.5946   -0.2724  -0.0505   0.01329  0.00072     0.37 cor    4.78
  f    0.3474   0.0633    0.0097   0.0006  -0.00008  0.00002   -0.01
 sum  18.5901   4.9859   -0.2554  -0.0526   0.01325  0.00070    -4.93 v+c   -0.15
 E_band         2.88152435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1240   0.6414    0.0022  -0.0012  -0.00000  0.00000    -6.87 s      7.64
  p    2.0704   0.7644    0.0099  -0.0020   0.00008 -0.00003    -0.01 ns    -0.03
  d   13.6171   4.5967    0.2570  -0.0785  -0.00917  0.00067     0.58 cor    7.60
  f    0.3357   0.0605    0.0095   0.0006  -0.00007  0.00002   -0.01
 sum  16.1471   6.0629    0.2785  -0.0812  -0.00917  0.00066    -6.31 v+c    1.30
 E_band         3.50838156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2434   1.0376    0.0106   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.3064   1.5378    0.0293  -0.0004  -0.00043  0.00001     0.01 ns     0.00
  d    1.7648   0.3787   -0.0101  -0.0017   0.00105 -0.00001     0.01 cor    0.04
  f    0.2962   0.0634    0.0002  -0.0004   0.00005 -0.00000    0.01
 sum   3.6107   3.0176    0.0300  -0.0022   0.00067 -0.00000     1.18 v+c    1.23
 E_band         1.25938622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5497    0.0081  -0.0002  -0.00000  0.00000    -0.70 s      0.26
  p    1.6864   0.7343    0.0180  -0.0014  -0.00061  0.00001     0.02 ns    -0.00
  d   10.6845   2.5892    0.2990  -0.0025  -0.01451  0.00002     0.01 cor    0.26
  f    0.3238   0.0693    0.0009  -0.0005   0.00005 -0.00000    0.01
 sum  12.8910   3.9424    0.3260  -0.0046  -0.01507  0.00003    -0.66 v+c   -0.40
 E_band         2.15483304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5901    0.0083   0.0000  -0.00000 -0.00000     0.53 s     -1.31
  p    1.6145   0.7912    0.0202  -0.0010  -0.00060  0.00001     0.01 ns     0.01
  d   15.8997   3.5849    0.5664   0.0147  -0.02092 -0.00056    -0.21 cor   -1.30
  f    0.3108   0.0663    0.0007  -0.0004   0.00005 -0.00000    0.01
 sum  18.0255   5.0325    0.5957   0.0132  -0.02148 -0.00055     0.34 v+c   -0.96
 E_band         2.79600076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6183    0.0085   0.0021  -0.00000 -0.00000    12.53 s    -22.28
  p    1.6070   0.8218    0.0184   0.0021  -0.00057 -0.00002    -0.05 ns     0.10
  d   21.5854   4.6091    1.1147   0.2262   0.06340 -0.00361    -2.35 cor  -22.19
  f    0.2984   0.0633    0.0009  -0.0003   0.00005 -0.00000   -0.00
 sum  23.6978   6.1126    1.1425   0.2300   0.06288 -0.00363    10.13 v+c  -12.05
 E_band         3.44831864 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3176   9.0000             0.0202           -0.00068
 E_band         4.87959942 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960387991319246     
 <SCF>:   QEL    21.894239439785771     
 <SCF>:   QEL    22.985947580626171     
 <SCF>:   QEL    24.062897214482632     
 <SCF>:   QEL    13.017562405964577     
 <SCF>:   QEL    21.942438744617274     
 <SCF>:   QEL    23.032485435625997     
 <SCF>:   QEL    24.112576736734255     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96039  -0.03961  -0.00000    1  -0.00962   0.00674
       2   721  22  21.89424  -0.10576   0.00000    1  -0.00962   0.00674
       3   721  23  22.98595  -0.01405   0.00000    1  -0.00962   0.00674
       4   721  24  24.06290   0.06290   0.00000    1  -0.00962   0.00674
       5   721  13  13.01756   0.01756   0.00000    2   0.00962  -0.00674
       6   721  22  21.94244  -0.05756   0.00000    2   0.00962  -0.00674
       7   721  23  23.03249   0.03249  -0.00000    2   0.00962  -0.00674
       8   721  24  24.11258   0.11258   0.00000    2   0.00962  -0.00674

     total energy       -3090.30456029

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751038
 *******************************************************************************

     rms-error for type  1:  V =  2.0565D-04     B =  1.9915D-05
     rms-error for type  2:  V =  5.3164D-04     B =  8.2916D-06
     rms-error for type  3:  V =  2.8422D-04     B =  2.1626D-04
     rms-error for type  4:  V =  2.8901D-04     B =  3.3231D-04
     rms-error for type  5:  V =  4.5002D-04     B =  6.7156D-05
     rms-error for type  6:  V =  5.1441D-04     B =  5.6932D-05
     rms-error for type  7:  V =  3.6940D-04     B =  1.7557D-04
     rms-error for type  8:  V =  1.7676D-03     B =  4.2838D-04
     iter. 105     average:  V =  1.7676D-03     B =  4.2838D-04

     execution time for last iteration        14.182 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.177E-02 0.428E-03 EF  0.70087 -0.00000 D  27.318 M   0.0202  -0.0007
     ETOT      -3090.30456029    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750467     2     4    core     -
          Al     1  13   2  p  1/2      -3.993527
          Al     1  13   2  p  3/2      -3.961207     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616522     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126788     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682677
          Ti     2  22   2  p  3/2     -31.259674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364695     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681009
          Ti     2  22   3  p  3/2      -1.632929     6    18    core     -

          V      3  23   1  s  1/2    -392.027140     2     2    core     -
          V      3  23   2  s  1/2     -42.982350     2     4    core     -
          V      3  23   2  p  1/2     -36.106727
          V      3  23   2  p  3/2     -35.586434     6    10    core     -
          V      3  23   3  s  1/2      -3.929467     2    12    core     -
          V      3  23   3  p  1/2      -2.073430
          V      3  23   3  p  3/2      -2.012014     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048169     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736391
          Cr     4  24   2  p  3/2     -40.102799     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487754     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457524
          Cr     4  24   3  p  3/2      -2.380824     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771739     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650078     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162957     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718557
          Ti     6  22   2  p  3/2     -31.295568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393328     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707603
          Ti     6  22   3  p  3/2      -1.659320     6    18    core     -

          V      7  23   1  s  1/2    -392.057654     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137857
          V      7  23   2  p  3/2     -35.617568     6    10    core     -
          V      7  23   3  s  1/2      -3.955808     2    12    core     -
          V      7  23   3  p  1/2      -2.098396
          V      7  23   3  p  3/2      -2.036820     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221553     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065661     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753986
          Cr     8  24   2  p  3/2     -40.120385     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503495     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472533
          Cr     8  24   3  p  3/2      -2.395740     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635169      -345271.253    -0.997
   1   1s1/2  1/2  -1   2    -109.38633480       345271.266     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047627       -23336.132    -1.000
   1   2s1/2  1/2  -1   3      -6.75045791        23336.122     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121751        -3543.647    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121029        -1181.878    -0.333
   1   2p1/2 -1/2   1   5      -3.99352311        -6004.141     0.332
   1   2p3/2  1/2  -2   3      -3.96120308         1180.554     0.334
   1   2p1/2  1/2   1   3      -3.99353033         6005.463    -0.334
   1   2p3/2  3/2  -2   3      -3.96119587         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61652599     -1761355.805    -0.992
   2   1s1/2  1/2  -1   2    -355.61651821      1761355.848     0.992
                                                      0.043    -0.000

   2   2s1/2 -1/2  -1   8     -38.12693081      -154129.500    -0.999
   2   2s1/2  1/2  -1   3     -38.12664429       154131.031     0.999
                                                      1.531    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978882       -25846.438    -0.998
   2   2p3/2 -1/2  -2   3     -31.25971237        -8619.437    -0.332
   2   2p1/2 -1/2   1   5     -31.68263941       -45064.495     0.331
   2   2p3/2  1/2  -2   3     -31.25963594         8611.614     0.333
   2   2p1/2  1/2   1   3     -31.68271439        45072.056    -0.332
   2   2p3/2  3/2  -2   3     -31.25955955        25846.698     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36511565       -21218.407    -1.000
   2   3s1/2  1/2  -1   3      -3.36427515        21218.190     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63334452        -2965.664    -1.000
   2   3p3/2 -1/2  -2   4      -1.63306420        -1003.304    -0.318
   2   3p1/2 -1/2   1   5      -1.68087348        -5171.096     0.318
   2   3p3/2  1/2  -2   3      -1.63278713          974.509     0.348
   2   3p1/2  1/2   1   3      -1.68115094         5199.941    -0.348
   2   3p3/2  3/2  -2   3      -1.63251320         2965.606     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.346
                                      (S)             1.356
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000671

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02714555     -2023733.309    -0.991
   3   1s1/2  1/2  -1   2    -392.02713447      2023733.470     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.98288983      -180155.258    -0.998
   3   2s1/2  1/2  -1   3     -42.98181096       180161.166     0.998
                                                      5.908    -0.000

   3   2p3/2 -3/2  -2   9     -35.58685955       -30275.668    -0.998
   3   2p3/2 -1/2  -2   3     -35.58657543       -10105.929    -0.331
   3   2p1/2 -1/2   1   5     -36.10658873       -53000.233     0.330
   3   2p3/2  1/2  -2   3     -35.58629161        10078.249     0.334
   3   2p1/2  1/2   1   3     -36.10686669        53026.900    -0.333
   3   2p3/2  3/2  -2   3     -35.58600810        30276.667     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93087059       -25386.543    -1.000
   3   3s1/2  1/2  -1   3      -3.92806263        25384.728     1.000
                                                     -1.815     0.000

   3   3p3/2 -3/2  -2  14      -2.01338894        -3598.830    -1.000
   3   3p3/2 -1/2  -2   4      -2.01244465        -1247.804    -0.293
   3   3p1/2 -1/2   1   5      -2.07299841        -6272.614     0.292
   3   3p3/2  1/2  -2   4      -2.01152900         1157.180     0.372
   3   3p1/2  1/2   1   4      -2.07391675         6363.653    -0.372
   3   3p3/2  3/2  -2   3      -2.01063953         3598.405     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.231
                                      (S)             4.255
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000856

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20278394     -2312159.096    -0.990
   4   1s1/2  1/2  -1   2    -430.20276323      2312159.443     0.990
                                                      0.347    -0.000

   4   2s1/2 -1/2  -1   7     -48.04916035      -209103.682    -0.998
   4   2s1/2  1/2  -1   3     -48.04717775       209114.663     0.998
                                                     10.981    -0.000

   4   2p3/2 -3/2  -2   9     -40.10357714       -35185.598    -0.998
   4   2p3/2 -1/2  -2   3     -40.10305730       -11753.094    -0.330
   4   2p1/2 -1/2   1   5     -40.73613815       -61859.770     0.329
   4   2p3/2  1/2  -2   3     -40.10253830        11704.763     0.335
   4   2p1/2  1/2   1   3     -40.73664578        61906.219    -0.334
   4   2p3/2  3/2  -2   3     -40.10202012        35187.452     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49008613       -29941.133    -1.000
   4   3s1/2  1/2  -1   3      -4.48542274        29936.429     1.000
                                                     -4.703     0.000

   4   3p3/2 -3/2  -2  14      -2.38309157        -4284.635    -1.000
   4   3p3/2 -1/2  -2   4      -2.38151857        -1505.583    -0.279
   4   3p1/2 -1/2   1   5      -2.45682557        -7483.737     0.279
   4   3p3/2  1/2  -2   4      -2.38000894         1362.803     0.384
   4   3p1/2  1/2   1   4      -2.45834198         7627.573    -0.384
   4   3p3/2  3/2  -2   3      -2.37855559         4283.576     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.595
                                      (S)             6.625
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000562

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524471      -345275.743    -0.997
   5   1s1/2  1/2  -1   2    -109.41524923       345275.760     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173882       -23352.203    -1.000
   5   2s1/2  1/2  -1   2      -6.77174001        23352.223     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269751        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269775        -1182.477    -0.333
   5   2p1/2 -1/2   1   6      -4.01505576        -6011.280     0.333
   5   2p3/2  1/2  -2   3      -3.98269798         1182.520     0.333
   5   2p1/2  1/2   1   3      -4.01505552         6011.233    -0.333
   5   2p3/2  3/2  -2   2      -3.98269821         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65008272     -1761353.645    -0.992
   6   1s1/2  1/2  -1   2    -355.65007245      1761353.690     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297273      -154128.669    -0.999
   6   2s1/2  1/2  -1   2     -38.16294129       154128.791     0.999
                                                      0.121    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558268       -25845.844    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557297        -8615.782    -0.333
   6   2p1/2 -1/2   1   5     -31.71855183       -45066.517     0.332
   6   2p3/2  1/2  -2   3     -31.29556327         8614.787     0.333
   6   2p1/2  1/2   1   3     -31.71856144        45067.493    -0.332
   6   2p3/2  3/2  -2   2     -31.29555356        25845.863     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337885       -21260.910    -1.000
   6   3s1/2  1/2  -1   3      -3.39327791        21260.967     1.000
                                                      0.057    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937378        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933811         -993.697    -0.331
   6   3p1/2 -1/2   1   5      -1.70758522        -5200.906     0.331
   6   3p3/2  1/2  -2   3      -1.65930250          990.004     0.335
   6   3p1/2  1/2   1   3      -1.70762070         5204.572    -0.335
   6   3p3/2  3/2  -2   3      -1.65926693         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.222
                                      (S)             0.224
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000188

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765763     -2023733.793    -0.991
   7   1s1/2  1/2  -1   2    -392.05765126      2023733.784     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.01343112      -180159.085    -0.998
   7   2s1/2  1/2  -1   3     -43.01372336       180157.441     0.998
                                                     -1.644     0.000

   7   2p3/2 -3/2  -2   9     -35.61745405       -30276.140    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752966       -10088.315    -0.333
   7   2p1/2 -1/2   1   5     -36.13789439       -53016.834     0.332
   7   2p3/2  1/2  -2   3     -35.61760530        10095.690     0.332
   7   2p1/2  1/2   1   3     -36.13782041        53009.743    -0.331
   7   2p3/2  3/2  -2   3     -35.61768096        30275.860     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95543410       -25417.096    -1.000
   7   3s1/2  1/2  -1   3      -3.95618216        25417.674     1.000
                                                      0.578    -0.000

   7   3p3/2 -3/2  -2  14      -2.03645642        -3606.313    -1.000
   7   3p3/2 -1/2  -2   4      -2.03669664        -1190.377    -0.344
   7   3p1/2 -1/2   1   5      -2.09851906        -6346.116     0.343
   7   3p3/2  1/2  -2   3      -2.03693875         1214.292     0.323
   7   3p1/2  1/2   1   3      -2.09827605         6322.056    -0.322
   7   3p3/2  3/2  -2   3      -2.03718280         3606.460     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.069
                                      (S)            -1.075
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000128

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22153856     -2312163.391    -0.990
   8   1s1/2  1/2  -1   2    -430.22156711      2312162.428     0.990
                                                     -0.963     0.000

   8   2s1/2 -1/2  -1   7     -48.06270722      -209127.304    -0.998
   8   2s1/2  1/2  -1   3     -48.06861552       209094.413     0.998
                                                    -32.891     0.000

   8   2p3/2 -3/2  -2   9     -40.11807079       -35189.742    -0.998
   8   2p3/2 -1/2  -2   4     -40.11960616       -11657.931    -0.339
   8   2p1/2 -1/2   1   5     -40.75474816       -61952.095     0.338
   8   2p3/2  1/2  -2   3     -40.12114883        11801.588     0.326
   8   2p1/2  1/2   1   3     -40.75323964        61814.077    -0.325
   8   2p3/2  3/2  -2   3     -40.12269888        35184.187     0.998
                                                      0.084     0.000

   8   3s1/2 -1/2  -1  11      -4.49656917       -29947.169    -1.000
   8   3s1/2  1/2  -1   3      -4.51042143        29961.472     1.000
                                                     14.303    -0.000

   8   3p3/2 -3/2  -2  14      -2.38900899        -4286.694    -1.000
   8   3p3/2 -1/2  -2   4      -2.39300183        -1268.718    -0.475
   8   3p1/2 -1/2   1   5      -2.47528179        -7731.250     0.475
   8   3p3/2  1/2  -2   4      -2.39742845         1696.875     0.165
   8   3p1/2  1/2   1   4      -2.47083457         7299.859    -0.165
   8   3p3/2  3/2  -2   3      -2.40247074         4289.930     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.466
                                      (S)           -19.551
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001261


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340920959
                  INT       -0.0340920959     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001752344
                  INT       -0.0001752344     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000062557
                  INT        0.0000062557     RAT   1.0000000000
 IT   2  charge   DNS       -0.0121061846
                  INT       -0.0121061846     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016610514
                  INT       -0.0016610514     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000776463
                  INT       -0.0000776463     RAT   1.0000000000
 IT   3  charge   DNS        0.0100626645
                  INT        0.0100626645     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038399091
                  INT       -0.0038399091     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000634950
                  INT        0.0000634950     RAT   1.0000000000
 IT   4  charge   DNS        0.0164356087
                  INT        0.0164356087     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033132657
                  INT       -0.0033132657     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000112664
                  INT       -0.0000112664     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338765853
                  INT       -0.0338765853     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002947310
                  INT       -0.0002947310     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000012961
                  INT        0.0000012961     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561323668
                  INT       -0.0561323668     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009778289
                  INT       -0.0009778289     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000042924
                  INT        0.0000042924     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558134472
                  INT       -0.0558134472     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003133540
                  INT       -0.0003133540     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000928623
                  INT       -0.0000928623     RAT   1.0000000000
 IT   8  charge   DNS       -0.0446437612
                  INT       -0.0446437612     RAT   1.0000000000
 IT   8  spin     DNS        0.0050137197
                  INT        0.0050137197     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005246023
                  INT       -0.0005246023     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999934811
 <SCF>:     TOTDOSEF    27.3109198356  TOTDOSEFX   27.3109198356

 <CHRDNS>:  TOTNOS       8.9999934811  DQ          -0.0000065189
 <CHRDNS>:  TOTDOS      27.3109198356  TOTDOSX     27.3109198356


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000652 els.
 E_F CORRECTION      0.00000024
 NEW FERMI ENERGY    0.70087192


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0020  -0.0005  -0.00000  0.00000    -1.41 s      0.00
  p    1.3733   1.5323    0.0269  -0.0009   0.00042 -0.00002    -0.00 ns     0.00
  d    1.3440   0.3159    0.0422   0.0008  -0.00095 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0092   0.0006  -0.00016  0.00001   -0.01
 sum   3.1766   2.9604    0.0804   0.0001  -0.00068 -0.00001    -1.43 v+c   -1.42
 E_band         1.28615237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1290   0.5633    0.0018  -0.0005  -0.00000  0.00000    -2.66 s      1.36
  p    2.3215   0.6544   -0.0054  -0.0009  -0.00008 -0.00004    -0.04 ns    -0.01
  d   17.4959   2.6100   -0.7570  -0.0139   0.04138 -0.00025    -0.01 cor    1.35
  f    0.3588   0.0666    0.0087   0.0005  -0.00005  0.00002   -0.01
 sum  20.3052   3.8943   -0.7520  -0.0149   0.04125 -0.00027    -2.72 v+c   -1.37
 E_band         2.23380478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0019  -0.0008  -0.00000  0.00000    -4.65 s      4.25
  p    2.1382   0.7211    0.0046  -0.0015   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9684   3.5947   -0.2366  -0.0445   0.01162  0.00064     0.33 cor    4.23
  f    0.3474   0.0633    0.0085   0.0005  -0.00007  0.00002   -0.01
 sum  18.5786   4.9860   -0.2216  -0.0463   0.01159  0.00062    -4.35 v+c   -0.12
 E_band         2.88152862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1239   0.6413    0.0019  -0.0010  -0.00000  0.00000    -5.97 s      6.62
  p    2.0691   0.7644    0.0087  -0.0018   0.00007 -0.00003    -0.01 ns    -0.03
  d   13.6103   4.5968    0.2233  -0.0683  -0.00782  0.00059     0.51 cor    6.59
  f    0.3357   0.0605    0.0083   0.0005  -0.00006  0.00001   -0.01
 sum  16.1389   6.0629    0.2422  -0.0706  -0.00782  0.00057    -5.48 v+c    1.11
 E_band         3.50840625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0093   0.0003  -0.00000 -0.00000     1.01 s      0.04
  p    1.3058   1.5378    0.0258  -0.0003  -0.00038  0.00001     0.00 ns     0.00
  d    1.7639   0.3787   -0.0089  -0.0015   0.00092 -0.00000     0.01 cor    0.04
  f    0.2961   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.01
 sum   3.6091   3.0176    0.0264  -0.0020   0.00058 -0.00000     1.04 v+c    1.07
 E_band         1.25937684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0071  -0.0002  -0.00000  0.00000    -0.61 s      0.22
  p    1.6854   0.7343    0.0158  -0.0013  -0.00053  0.00001     0.02 ns    -0.00
  d   10.6805   2.5892    0.2623  -0.0022  -0.01273  0.00002     0.01 cor    0.22
  f    0.3237   0.0693    0.0008  -0.0004   0.00004 -0.00000    0.01
 sum  12.8858   3.9424    0.2859  -0.0040  -0.01322  0.00002    -0.57 v+c   -0.35
 E_band         2.15482239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0073   0.0000  -0.00000 -0.00000     0.42 s     -1.07
  p    1.6136   0.7912    0.0178  -0.0009  -0.00053  0.00001     0.01 ns     0.01
  d   15.8951   3.5849    0.4955   0.0123  -0.01838 -0.00048    -0.18 cor   -1.07
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0197   5.0325    0.5212   0.0111  -0.01887 -0.00048     0.26 v+c   -0.81
 E_band         2.79597436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0075   0.0019  -0.00000 -0.00000    11.00 s    -19.55
  p    1.6060   0.8218    0.0162   0.0018  -0.00050 -0.00002    -0.04 ns     0.08
  d   21.5999   4.6091    0.9812   0.1984   0.05548 -0.00317    -2.07 cor  -19.47
  f    0.2983   0.0633    0.0008  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7112   6.1125    1.0057   0.2018   0.05503 -0.00319     8.89 v+c  -10.58
 E_band         3.44836163 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3109   9.0000             0.0177           -0.00059
 E_band         4.87959656 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960378790739846     
 <SCF>:   QEL    21.894280740602714     
 <SCF>:   QEL    22.985970561373847     
 <SCF>:   QEL    24.062935464870463     
 <SCF>:   QEL    13.017561932086917     
 <SCF>:   QEL    21.942449231766297     
 <SCF>:   QEL    23.032492519067013     
 <SCF>:   QEL    24.112490106422506     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96038  -0.03962  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89428  -0.10572   0.00000    1  -0.00961   0.00673
       3   721  23  22.98597  -0.01403   0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11249   0.11249   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455909

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751039
 *******************************************************************************

     rms-error for type  1:  V =  6.7573D-05     B =  1.4438D-05
     rms-error for type  2:  V =  3.6311D-04     B =  5.9319D-05
     rms-error for type  3:  V =  1.9120D-04     B =  1.5650D-04
     rms-error for type  4:  V =  7.3615D-05     B =  3.3365D-04
     rms-error for type  5:  V =  2.6194D-04     B =  7.3964D-05
     rms-error for type  6:  V =  1.2784D-04     B =  6.8533D-05
     rms-error for type  7:  V =  2.6620D-05     B =  1.9204D-04
     rms-error for type  8:  V =  3.2610D-04     B =  3.6590D-04
     iter. 106     average:  V =  3.6311D-04     B =  3.6590D-04

     execution time for last iteration        13.413 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.363E-03 0.366E-03 EF  0.70087  0.00000 D  27.311 M   0.0177  -0.0006
     ETOT      -3090.30455909    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961209     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616516     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126784     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682673
          Ti     2  22   2  p  3/2     -31.259671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364693     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681006
          Ti     2  22   3  p  3/2      -1.632926     6    18    core     -

          V      3  23   1  s  1/2    -392.027137     2     2    core     -
          V      3  23   2  s  1/2     -42.982352     2     4    core     -
          V      3  23   2  p  1/2     -36.106728
          V      3  23   2  p  3/2     -35.586435     6    10    core     -
          V      3  23   3  s  1/2      -3.929469     2    12    core     -
          V      3  23   3  p  1/2      -2.073432
          V      3  23   3  p  3/2      -2.012016     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048170     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736392
          Cr     4  24   2  p  3/2     -40.102799     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487757     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457526
          Cr     4  24   3  p  3/2      -2.380826     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771742     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982701     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650078     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718558
          Ti     6  22   2  p  3/2     -31.295569     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393330     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707605
          Ti     6  22   3  p  3/2      -1.659322     6    18    core     -

          V      7  23   1  s  1/2    -392.057655     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137859
          V      7  23   2  p  3/2     -35.617569     6    10    core     -
          V      7  23   3  s  1/2      -3.955811     2    12    core     -
          V      7  23   3  p  1/2      -2.098398
          V      7  23   3  p  3/2      -2.036822     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221574     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754014
          Cr     8  24   2  p  3/2     -40.120412     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503513     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472550
          Cr     8  24   3  p  3/2      -2.395756     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635388      -345271.254    -0.997
   1   1s1/2  1/2  -1   2    -109.38633786       345271.267     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047871       -23336.131    -1.000
   1   2s1/2  1/2  -1   3      -6.75046130        23336.121     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121976        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121291        -1181.844    -0.333
   1   2p1/2 -1/2   1   5      -3.99352610        -6004.175     0.332
   1   2p3/2  1/2  -2   3      -3.96120607         1180.589     0.334
   1   2p1/2  1/2   1   3      -3.99353295         6005.429    -0.334
   1   2p3/2  3/2  -2   3      -3.96119924         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61651949     -1761355.802    -0.992
   2   1s1/2  1/2  -1   2    -355.61651215      1761355.843     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.12692194      -154129.526    -0.999
   2   2s1/2  1/2  -1   3     -38.12664693       154130.996     0.999
                                                      1.470    -0.000

   2   2p3/2 -3/2  -2  10     -31.25978074       -25846.442    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970738        -8619.279    -0.332
   2   2p1/2 -1/2   1   5     -31.68263746       -45064.646     0.331
   2   2p3/2  1/2  -2   3     -31.25963405         8611.772     0.333
   2   2p1/2  1/2   1   3     -31.68270941        45071.901    -0.332
   2   2p3/2  3/2  -2   3     -31.25956074        25846.691     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36509611       -21218.405    -1.000
   2   3s1/2  1/2  -1   3      -3.36428915        21218.197     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.63332509        -2965.663    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305606        -1002.702    -0.318
   2   3p1/2 -1/2   1   5      -1.68087589        -5171.700     0.318
   2   3p3/2  1/2  -2   3      -1.63279003          975.055     0.348
   2   3p1/2  1/2   1   3      -1.68114230         5199.395    -0.348
   2   3p3/2  3/2  -2   3      -1.63252690         2965.608     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.293
                                      (S)             1.303
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000645

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02714222     -2023733.307    -0.991
   3   1s1/2  1/2  -1   2    -392.02713169      2023733.460     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.98286559      -180155.390    -0.998
   3   2s1/2  1/2  -1   3     -42.98183748       180161.020     0.998
                                                      5.631    -0.000

   3   2p3/2 -3/2  -2   9     -35.58684021       -30275.689    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656947       -10105.274    -0.331
   3   2p1/2 -1/2   1   5     -36.10659590       -53000.860     0.330
   3   2p3/2  1/2  -2   3     -35.58629901        10078.897     0.334
   3   2p1/2  1/2   1   3     -36.10686078        53026.273    -0.333
   3   2p3/2  3/2  -2   3     -35.58602882        30276.642     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93080648       -25386.504    -1.000
   3   3s1/2  1/2  -1   3      -3.92813062        25384.774     1.000
                                                     -1.730     0.000

   3   3p3/2 -3/2  -2  14      -2.01332602        -3598.821    -1.000
   3   3p3/2 -1/2  -2   4      -2.01242742        -1245.398    -0.294
   3   3p1/2 -1/2   1   5      -2.07301923        -6275.032     0.294
   3   3p3/2  1/2  -2   4      -2.01155478         1159.044     0.370
   3   3p1/2  1/2   1   4      -2.07389444         6361.780    -0.370
   3   3p3/2  3/2  -2   3      -2.01070597         3598.416     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.032
                                      (S)             4.054
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000816

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20277945     -2312159.096    -0.990
   4   1s1/2  1/2  -1   2    -430.20275972      2312159.425     0.990
                                                      0.328    -0.000

   4   2s1/2 -1/2  -1   7     -48.04910802      -209103.971    -0.998
   4   2s1/2  1/2  -1   3     -48.04723281       209114.356     0.998
                                                     10.386    -0.000

   4   2p3/2 -3/2  -2   9     -40.10353580       -35185.646    -0.998
   4   2p3/2 -1/2  -2   3     -40.10304415       -11751.776    -0.331
   4   2p1/2 -1/2   1   5     -40.73615256       -61861.032     0.330
   4   2p3/2  1/2  -2   3     -40.10255324        11706.062     0.335
   4   2p1/2  1/2   1   3     -40.73663271        61904.967    -0.334
   4   2p3/2  3/2  -2   3     -40.10206307        35187.399     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48996233       -29941.010    -1.000
   4   3s1/2  1/2  -1   3      -4.48555177        29936.560     1.000
                                                     -4.449     0.000

   4   3p3/2 -3/2  -2  14      -2.38297101        -4284.607    -1.000
   4   3p3/2 -1/2  -2   4      -2.38148648        -1501.053    -0.282
   4   3p1/2 -1/2   1   5      -2.45686269        -7488.297     0.282
   4   3p3/2  1/2  -2   4      -2.38005847         1366.036     0.382
   4   3p1/2  1/2   1   4      -2.45829711         7624.314    -0.381
   4   3p3/2  3/2  -2   3      -2.37868098         4283.606     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.236
                                      (S)             6.265
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000531

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524814      -345275.746    -0.997
   5   1s1/2  1/2  -1   2    -109.41525242       345275.761     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174172       -23352.203    -1.000
   5   2s1/2  1/2  -1   2      -6.77174285        23352.222     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270034        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270056        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01505856        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270077         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505833         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98270099         3547.497     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65008312     -1761353.646    -0.992
   6   1s1/2  1/2  -1   2    -355.65007334      1761353.689     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297320      -154128.672    -0.999
   6   2s1/2  1/2  -1   2     -38.16294355       154128.786     0.999
                                                      0.114    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558315       -25845.845    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557398        -8615.754    -0.333
   6   2p1/2 -1/2   1   5     -31.71855337       -45066.543     0.332
   6   2p3/2  1/2  -2   3     -31.29556482         8614.815     0.333
   6   2p1/2  1/2   1   3     -31.71856244        45067.465    -0.332
   6   2p3/2  3/2  -2   2     -31.29555565        25845.862     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337806       -21260.909    -1.000
   6   3s1/2  1/2  -1   3      -3.39328286        21260.964     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937287        -2975.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933922         -993.592    -0.331
   6   3p1/2 -1/2   1   5      -1.70758832        -5201.009     0.331
   6   3p3/2  1/2  -2   3      -1.65930561          990.107     0.335
   6   3p1/2  1/2   1   3      -1.70762179         5204.468    -0.335
   6   3p3/2  3/2  -2   3      -1.65927205         2975.545     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.211
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000178

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765778     -2023733.791    -0.991
   7   1s1/2  1/2  -1   2    -392.05765173      2023733.783     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01344392      -180159.020    -0.998
   7   2s1/2  1/2  -1   3     -43.01371385       180157.501     0.998
                                                     -1.519     0.000

   7   2p3/2 -3/2  -2   9     -35.61746424       -30276.129    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753406       -10088.597    -0.333
   7   2p1/2 -1/2   1   5     -36.13789303       -53016.562     0.332
   7   2p3/2  1/2  -2   3     -35.61760389        10095.407     0.332
   7   2p1/2  1/2   1   3     -36.13782472        53010.014    -0.331
   7   2p3/2  3/2  -2   3     -35.61767375        30275.870     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95546548       -25417.115    -1.000
   7   3s1/2  1/2  -1   3      -3.95615624        25417.650     1.000
                                                      0.534    -0.000

   7   3p3/2 -3/2  -2  14      -2.03648706        -3606.318    -1.000
   7   3p3/2 -1/2  -2   4      -2.03670898        -1191.264    -0.343
   7   3p1/2 -1/2   1   5      -2.09851222        -6345.222     0.343
   7   3p3/2  1/2  -2   3      -2.03693251         1213.344     0.323
   7   3p1/2  1/2   1   3      -2.09828785         6323.008    -0.323
   7   3p3/2  3/2  -2   3      -2.03715769         3606.454     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.987
                                      (S)            -0.992
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000117

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22156074     -2312163.356    -0.990
   8   1s1/2  1/2  -1   2    -430.22158782      2312162.441     0.990
                                                     -0.915     0.000

   8   2s1/2 -1/2  -1   7     -48.06288056      -209126.488    -0.998
   8   2s1/2  1/2  -1   3     -48.06849751       209095.219     0.998
                                                    -31.269     0.000

   8   2p3/2 -3/2  -2   9     -40.11821203       -35189.603    -0.998
   8   2p3/2 -1/2  -2   4     -40.11967203       -11661.399    -0.339
   8   2p1/2 -1/2   1   5     -40.75473734       -61948.762     0.338
   8   2p3/2  1/2  -2   3     -40.12113861        11797.971     0.327
   8   2p1/2  1/2   1   3     -40.75330321        61817.552    -0.325
   8   2p3/2  3/2  -2   3     -40.12261188        35184.322     0.998
                                                      0.080     0.000

   8   3s1/2 -1/2  -1  11      -4.49692824       -29947.576    -1.000
   8   3s1/2  1/2  -1   3      -4.51009764        29961.172     1.000
                                                     13.596    -0.000

   8   3p3/2 -3/2  -2  14      -2.38935691        -4286.786    -1.000
   8   3p3/2 -1/2  -2   4      -2.39317464        -1274.442    -0.469
   8   3p1/2 -1/2   1   5      -2.47514098        -7725.470     0.468
   8   3p3/2  1/2  -2   4      -2.39738853         1681.051     0.174
   8   3p1/2  1/2   1   4      -2.47090751         7315.786    -0.173
   8   3p3/2  3/2  -2   3      -2.40215512         4289.861     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.508
                                      (S)           -18.588
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001201


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340958961
                  INT       -0.0340958961     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001666585
                  INT       -0.0001666585     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000059540
                  INT        0.0000059540     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120869732
                  INT       -0.0120869732     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015827955
                  INT       -0.0015827955     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000736870
                  INT       -0.0000736870     RAT   1.0000000000
 IT   3  charge   DNS        0.0100638857
                  INT        0.0100638857     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036492679
                  INT       -0.0036492679     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000602860
                  INT        0.0000602860     RAT   1.0000000000
 IT   4  charge   DNS        0.0164354252
                  INT        0.0164354252     RAT   1.0000000000
 IT   4  spin     DNS       -0.0031486069
                  INT       -0.0031486069     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000105474
                  INT       -0.0000105474     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338778399
                  INT       -0.0338778399     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002802962
                  INT       -0.0002802962     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000012170
                  INT        0.0000012170     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561389634
                  INT       -0.0561389634     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009302162
                  INT       -0.0009302162     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040066
                  INT        0.0000040066     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558286152
                  INT       -0.0558286152     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003022455
                  INT       -0.0003022455     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880302
                  INT       -0.0000880302     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447022457
                  INT       -0.0447022457     RAT   1.0000000000
 IT   8  spin     DNS        0.0047642163
                  INT        0.0047642163     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004994662
                  INT       -0.0004994662     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000090354
 <SCF>:     TOTDOSEF    27.3086280619  TOTDOSEFX   27.3086280619

 <CHRDNS>:  TOTNOS       9.0000090354  DQ           0.0000090354
 <CHRDNS>:  TOTDOS      27.3086280619  TOTDOSX     27.3086280619


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000904 els.
 E_F CORRECTION     -0.00000033
 NEW FERMI ENERGY    0.70087159


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.33 s      0.00
  p    1.3731   1.5323    0.0256  -0.0008   0.00040 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0401   0.0008  -0.00090 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0088   0.0006  -0.00015  0.00001   -0.01
 sum   3.1763   2.9604    0.0764   0.0001  -0.00065 -0.00001    -1.35 v+c   -1.35
 E_band         1.28614474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0017  -0.0005  -0.00000  0.00000    -2.53 s      1.30
  p    2.3210   0.6544   -0.0052  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4917   2.6101   -0.7187  -0.0133   0.03933 -0.00024    -0.01 cor    1.29
  f    0.3589   0.0666    0.0082   0.0005  -0.00005  0.00002   -0.01
 sum  20.3005   3.8943   -0.7140  -0.0142   0.03921 -0.00026    -2.59 v+c   -1.30
 E_band         2.23381304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0018  -0.0008  -0.00000  0.00000    -4.42 s      4.05
  p    2.1377   0.7211    0.0044  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9648   3.5947   -0.2241  -0.0423   0.01105  0.00061     0.31 cor    4.03
  f    0.3474   0.0633    0.0081   0.0005  -0.00006  0.00001   -0.01
 sum  18.5746   4.9860   -0.2098  -0.0441   0.01101  0.00059    -4.14 v+c   -0.11
 E_band         2.88152656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0010  -0.00000  0.00000    -5.66 s      6.26
  p    2.0687   0.7644    0.0082  -0.0017   0.00007 -0.00003    -0.01 ns    -0.03
  d   13.6079   4.5968    0.2113  -0.0647  -0.00734  0.00055     0.48 cor    6.24
  f    0.3357   0.0605    0.0079   0.0005  -0.00006  0.00001   -0.01
 sum  16.1361   6.0629    0.2293  -0.0669  -0.00733  0.00054    -5.19 v+c    1.04
 E_band         3.50840839 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0088   0.0003  -0.00000 -0.00000     0.96 s      0.03
  p    1.3056   1.5378    0.0245  -0.0003  -0.00036  0.00001     0.00 ns     0.00
  d    1.7636   0.3787   -0.0085  -0.0015   0.00087 -0.00000     0.01 cor    0.03
  f    0.2961   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6086   3.0176    0.0251  -0.0019   0.00055 -0.00000     0.98 v+c    1.02
 E_band         1.25937271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0067  -0.0002  -0.00000  0.00000    -0.58 s      0.21
  p    1.6851   0.7343    0.0150  -0.0012  -0.00050  0.00001     0.02 ns    -0.00
  d   10.6792   2.5892    0.2492  -0.0021  -0.01209  0.00002     0.01 cor    0.21
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8841   3.9425    0.2716  -0.0038  -0.01255  0.00002    -0.54 v+c   -0.33
 E_band         2.15481654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0069   0.0000  -0.00000 -0.00000     0.38 s     -0.99
  p    1.6132   0.7912    0.0169  -0.0009  -0.00050  0.00000     0.01 ns     0.01
  d   15.8937   3.5849    0.4703   0.0115  -0.01747 -0.00045    -0.17 cor   -0.99
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0179   5.0325    0.4947   0.0103  -0.01793 -0.00045     0.23 v+c   -0.76
 E_band         2.79596387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0071   0.0018  -0.00000 -0.00000    10.45 s    -18.59
  p    1.6057   0.8218    0.0154   0.0017  -0.00047 -0.00001    -0.04 ns     0.08
  d   21.6048   4.6091    0.9337   0.1887   0.05272 -0.00302    -1.97 cor  -18.51
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7157   6.1125    0.9570   0.1919   0.05229 -0.00304     8.45 v+c  -10.06
 E_band         3.44838525 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3086   9.0000             0.0168           -0.00056
 E_band         4.87959299 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960374575534216     
 <SCF>:   QEL    21.894289056094468     
 <SCF>:   QEL    22.985975208801182     
 <SCF>:   QEL    24.062940816347758     
 <SCF>:   QEL    13.017561776803337     
 <SCF>:   QEL    21.942450293014439     
 <SCF>:   QEL    23.032493400155150     
 <SCF>:   QEL    24.112483267771399     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963   0.00000    1  -0.00961   0.00673
       2   721  22  21.89429  -0.10571  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98598  -0.01402   0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00961  -0.00673
       8   721  24  24.11248   0.11248   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455872

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  5.0691D-05     B =  1.4959D-05
     rms-error for type  2:  V =  3.3124D-04     B =  7.7832D-05
     rms-error for type  3:  V =  1.5925D-04     B =  1.3876D-04
     rms-error for type  4:  V =  6.8511D-05     B =  3.3291D-04
     rms-error for type  5:  V =  2.2939D-04     B =  7.4942D-05
     rms-error for type  6:  V =  6.7601D-05     B =  7.0869D-05
     rms-error for type  7:  V =  9.1763D-05     B =  1.9812D-04
     rms-error for type  8:  V =  1.0015D-04     B =  3.4361D-04
     iter. 107     average:  V =  3.3124D-04     B =  3.4361D-04

     execution time for last iteration        13.435 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.331E-03 0.344E-03 EF  0.70087 -0.00000 D  27.309 M   0.0168  -0.0006
     ETOT      -3090.30455872    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386347     2     2    core     -
          Al     1  13   2  s  1/2      -6.750472     2     4    core     -
          Al     1  13   2  p  1/2      -3.993532
          Al     1  13   2  p  3/2      -3.961212     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616504     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126780     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682668
          Ti     2  22   2  p  3/2     -31.259665     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681005
          Ti     2  22   3  p  3/2      -1.632924     6    18    core     -

          V      3  23   1  s  1/2    -392.027127     2     2    core     -
          V      3  23   2  s  1/2     -42.982349     2     4    core     -
          V      3  23   2  p  1/2     -36.106725
          V      3  23   2  p  3/2     -35.586431     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073434
          V      3  23   3  p  3/2      -2.012018     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202753     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048167     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736386
          Cr     4  24   2  p  3/2     -40.102794     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Al     5  13   1  s  1/2    -109.415253     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015060
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650075     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162959     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718558
          Ti     6  22   2  p  3/2     -31.295570     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393333     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707607
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057650     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137859
          V      7  23   2  p  3/2     -35.617569     6    10    core     -
          V      7  23   3  s  1/2      -3.955813     2    12    core     -
          V      7  23   3  p  1/2      -2.098401
          V      7  23   3  p  3/2      -2.036825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221572     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065702     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754025
          Cr     8  24   2  p  3/2     -40.120423     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503526     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472562
          Cr     8  24   3  p  3/2      -2.395768     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635480      -345271.254    -0.997
   1   1s1/2  1/2  -1   2    -109.38633956       345271.266     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048063       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75046408        23336.120     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96122153        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121503        -1181.812    -0.333
   1   2p1/2 -1/2   1   5      -3.99352856        -6004.205     0.332
   1   2p3/2  1/2  -2   3      -3.96120853         1180.620     0.334
   1   2p1/2  1/2   1   3      -3.99353506         6005.397    -0.334
   1   2p3/2  3/2  -2   3      -3.96120203         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61650710     -1761355.793    -0.992
   2   1s1/2  1/2  -1   2    -355.61650016      1761355.831     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691209      -154129.540    -0.999
   2   2s1/2  1/2  -1   3     -38.12664739       154130.956     0.999
                                                      1.416    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977109       -25846.444    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970050        -8619.136    -0.332
   2   2p1/2 -1/2   1   5     -31.68263325       -45064.777     0.331
   2   2p3/2  1/2  -2   3     -31.25962992         8611.912     0.333
   2   2p1/2  1/2   1   3     -31.68270249        45071.759    -0.332
   2   2p3/2  3/2  -2   3     -31.25955937        25846.684     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36507967       -21218.401    -1.000
   2   3s1/2  1/2  -1   3      -3.36430271        21218.202     1.000
                                                     -0.199     0.000

   2   3p3/2 -3/2  -2  14      -1.63330873        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63304980        -1002.164    -0.319
   2   3p1/2 -1/2   1   5      -1.68087910        -5172.239     0.319
   2   3p3/2  1/2  -2   3      -1.63279365          975.544     0.347
   2   3p1/2  1/2   1   3      -1.68113561         5198.905    -0.347
   2   3p3/2  3/2  -2   3      -1.63254019         2965.609     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.246
                                      (S)             1.255
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000621

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02713156     -2023733.298    -0.991
   3   1s1/2  1/2  -1   2    -392.02712154      2023733.445     0.991
                                                      0.147    -0.000

   3   2s1/2 -1/2  -1   7     -42.98284187      -180155.492    -0.998
   3   2s1/2  1/2  -1   3     -42.98185678       180160.887     0.998
                                                      5.395    -0.000

   3   2p3/2 -3/2  -2   9     -35.58682009       -30275.706    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656070       -10104.718    -0.331
   3   2p1/2 -1/2   1   5     -36.10659822       -53001.389     0.330
   3   2p3/2  1/2  -2   3     -35.58630157        10079.445     0.334
   3   2p1/2  1/2   1   3     -36.10685201        53025.737    -0.333
   3   2p3/2  3/2  -2   3     -35.58604268        30276.618     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93075222       -25386.469    -1.000
   3   3s1/2  1/2  -1   3      -3.92818838        25384.810     1.000
                                                     -1.658     0.000

   3   3p3/2 -3/2  -2  14      -2.01327278        -3598.813    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241284        -1243.368    -0.296
   3   3p1/2 -1/2   1   5      -2.07303711        -6277.070     0.296
   3   3p3/2  1/2  -2   4      -2.01157668         1160.635     0.369
   3   3p1/2  1/2   1   4      -2.07387572         6360.182    -0.369
   3   3p3/2  3/2  -2   3      -2.01076244         3598.424     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.863
                                      (S)             3.884
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000782

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20276217     -2312159.085    -0.990
   4   1s1/2  1/2  -1   2    -430.20274332      2312159.398     0.990
                                                      0.313    -0.000

   4   2s1/2 -1/2  -1   7     -48.04905883      -209104.196    -0.998
   4   2s1/2  1/2  -1   3     -48.04727423       209114.079     0.998
                                                      9.883    -0.000

   4   2p3/2 -3/2  -2   9     -40.10349487       -35185.683    -0.998
   4   2p3/2 -1/2  -2   3     -40.10302700       -11750.663    -0.331
   4   2p1/2 -1/2   1   5     -40.73615860       -61862.090     0.330
   4   2p3/2  1/2  -2   3     -40.10255980        11707.156     0.335
   4   2p1/2  1/2   1   3     -40.73661556        61903.903    -0.334
   4   2p3/2  3/2  -2   3     -40.10209327        35187.351     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48985795       -29940.903    -1.000
   4   3s1/2  1/2  -1   3      -4.48566070        29936.668     1.000
                                                     -4.235     0.000

   4   3p3/2 -3/2  -2  14      -2.38286933        -4284.583    -1.000
   4   3p3/2 -1/2  -2   4      -2.38145917        -1497.261    -0.285
   4   3p1/2 -1/2   1   5      -2.45689433        -7492.114     0.284
   4   3p3/2  1/2  -2   4      -2.38010005         1368.790     0.379
   4   3p1/2  1/2   1   4      -2.45825954         7621.536    -0.379
   4   3p3/2  3/2  -2   3      -2.37878682         4283.630     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.934
                                      (S)             5.961
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000506

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525080      -345275.746    -0.997
   5   1s1/2  1/2  -1   2    -109.41525491       345275.762     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174366       -23352.204    -1.000
   5   2s1/2  1/2  -1   2      -6.77174477        23352.222     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270230        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270252        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01506053        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270275         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01506030         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98270297         3547.497     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007927     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.65006991      1761353.681     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297298      -154128.669    -0.999
   6   2s1/2  1/2  -1   2     -38.16294518       154128.775     0.999
                                                      0.106    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558258       -25845.843    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557396        -8615.726    -0.333
   6   2p1/2 -1/2   1   5     -31.71855385       -45066.568     0.332
   6   2p3/2  1/2  -2   3     -31.29556534         8614.842     0.333
   6   2p1/2  1/2   1   3     -31.71856239        45067.435    -0.332
   6   2p3/2  3/2  -2   2     -31.29555672        25845.860     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337733       -21260.910    -1.000
   6   3s1/2  1/2  -1   3      -3.39328797        21260.963     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937197        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934036         -993.486    -0.331
   6   3p1/2 -1/2   1   5      -1.70759147        -5201.115     0.331
   6   3p3/2  1/2  -2   3      -1.65930878          990.212     0.335
   6   3p1/2  1/2   1   3      -1.70762292         5204.364    -0.335
   6   3p3/2  3/2  -2   3      -1.65927724         2975.544     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765306     -2023733.783    -0.991
   7   1s1/2  1/2  -1   2    -392.05764729      2023733.776     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01345283      -180158.964    -0.998
   7   2s1/2  1/2  -1   3     -43.01370593       180157.539     0.998
                                                     -1.424     0.000

   7   2p3/2 -3/2  -2   9     -35.61747074       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753619       -10088.809    -0.333
   7   2p1/2 -1/2   1   5     -36.13789080       -53016.353     0.332
   7   2p3/2  1/2  -2   3     -35.61760166        10095.193     0.332
   7   2p1/2  1/2   1   3     -36.13782676        53010.215    -0.331
   7   2p3/2  3/2  -2   3     -35.61766715        30275.876     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95548960       -25417.132    -1.000
   7   3s1/2  1/2  -1   3      -3.95613717        25417.633     1.000
                                                      0.501    -0.000

   7   3p3/2 -3/2  -2  14      -2.03651054        -3606.322    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671866        -1191.934    -0.342
   7   3p1/2 -1/2   1   5      -2.09850748        -6344.548     0.342
   7   3p3/2  1/2  -2   3      -2.03692819         1212.631     0.324
   7   3p1/2  1/2   1   3      -2.09829715         6323.725    -0.324
   7   3p3/2  3/2  -2   3      -2.03713917         3606.450     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.925
                                      (S)            -0.930
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000109

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22155906     -2312163.311    -0.990
   8   1s1/2  1/2  -1   2    -430.22158486      2312162.438     0.990
                                                     -0.873     0.000

   8   2s1/2 -1/2  -1   7     -48.06302292      -209125.741    -0.998
   8   2s1/2  1/2  -1   3     -48.06838152       209095.910     0.998
                                                    -29.831     0.000

   8   2p3/2 -3/2  -2   9     -40.11832471       -35189.475    -0.998
   8   2p3/2 -1/2  -2   4     -40.11971784       -11664.475    -0.338
   8   2p1/2 -1/2   1   5     -40.75471511       -61945.795     0.337
   8   2p3/2  1/2  -2   3     -40.12111697        11794.764     0.327
   8   2p1/2  1/2   1   3     -40.75334695        61820.620    -0.326
   8   2p3/2  3/2  -2   3     -40.12252217        35184.436     0.998
                                                      0.076     0.000

   8   3s1/2 -1/2  -1  11      -4.49724387       -29947.924    -1.000
   8   3s1/2  1/2  -1   3      -4.50980765        29960.893     1.000
                                                     12.969    -0.000

   8   3p3/2 -3/2  -2  14      -2.38966289        -4286.865    -1.000
   8   3p3/2 -1/2  -2   4      -2.39332356        -1279.694    -0.463
   8   3p1/2 -1/2   1   5      -2.47501521        -7720.163     0.463
   8   3p3/2  1/2  -2   4      -2.39734808         1667.243     0.181
   8   3p1/2  1/2   1   4      -2.47097200         7329.680    -0.181
   8   3p3/2  3/2  -2   3      -2.40187259         4289.798     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.658
                                      (S)           -17.735
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001148


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340988852
                  INT       -0.0340988852     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001590070
                  INT       -0.0001590070     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056865
                  INT        0.0000056865     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120706538
                  INT       -0.0120706538     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015135400
                  INT       -0.0015135400     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000701577
                  INT       -0.0000701577     RAT   1.0000000000
 IT   3  charge   DNS        0.0100658448
                  INT        0.0100658448     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034824739
                  INT       -0.0034824739     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000575298
                  INT        0.0000575298     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364266
                  INT        0.0164364266     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030038318
                  INT       -0.0030038318     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000099715
                  INT       -0.0000099715     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338787259
                  INT       -0.0338787259     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002675382
                  INT       -0.0002675382     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011545
                  INT        0.0000011545     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561439400
                  INT       -0.0561439400     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008878532
                  INT       -0.0008878532     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038025
                  INT        0.0000038025     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558406031
                  INT       -0.0558406031     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002902894
                  INT       -0.0002902894     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000838539
                  INT       -0.0000838539     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447515244
                  INT       -0.0447515244     RAT   1.0000000000
 IT   8  spin     DNS        0.0045453395
                  INT        0.0045453395     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004771439
                  INT       -0.0004771439     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000068101
 <SCF>:     TOTDOSEF    27.3067488122  TOTDOSEFX   27.3067488122

 <CHRDNS>:  TOTNOS       9.0000068101  DQ           0.0000068101
 <CHRDNS>:  TOTDOS      27.3067488122  TOTDOSX     27.3067488122


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000681 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.70087134


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0018  -0.0004  -0.00000  0.00000    -1.27 s      0.00
  p    1.3729   1.5323    0.0244  -0.0008   0.00038 -0.00002    -0.00 ns     0.00
  d    1.3438   0.3159    0.0383   0.0007  -0.00086 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0084   0.0005  -0.00014  0.00001   -0.01
 sum   3.1760   2.9604    0.0730   0.0001  -0.00062 -0.00001    -1.29 v+c   -1.29
 E_band         1.28613866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.43 s      1.26
  p    2.3206   0.6544   -0.0049  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4884   2.6101   -0.6853  -0.0128   0.03753 -0.00023    -0.01 cor    1.25
  f    0.3589   0.0666    0.0079   0.0005  -0.00005  0.00002   -0.01
 sum  20.2968   3.8943   -0.6808  -0.0136   0.03741 -0.00025    -2.48 v+c   -1.24
 E_band         2.23383069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.23 s      3.88
  p    2.1374   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9621   3.5947   -0.2130  -0.0405   0.01051  0.00058     0.30 cor    3.86
  f    0.3474   0.0633    0.0077   0.0004  -0.00006  0.00001   -0.01
 sum  18.5714   4.9860   -0.1993  -0.0422   0.01047  0.00056    -3.96 v+c   -0.09
 E_band         2.88153073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0009  -0.00000  0.00000    -5.38 s      5.96
  p    2.0683   0.7644    0.0079  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6060   4.5968    0.2012  -0.0616  -0.00696  0.00053     0.46 cor    5.93
  f    0.3357   0.0605    0.0076   0.0004  -0.00006  0.00001   -0.01
 sum  16.1338   6.0630    0.2184  -0.0637  -0.00695  0.00052    -4.94 v+c    0.99
 E_band         3.50841456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0084   0.0003  -0.00000 -0.00000     0.92 s      0.03
  p    1.3055   1.5378    0.0234  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7634   0.3787   -0.0081  -0.0014   0.00083 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0003   0.00004 -0.00000    0.00
 sum   3.6082   3.0176    0.0239  -0.0018   0.00052 -0.00000     0.94 v+c    0.97
 E_band         1.25936970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0064  -0.0002  -0.00000  0.00000    -0.55 s      0.20
  p    1.6848   0.7343    0.0143  -0.0011  -0.00048  0.00001     0.02 ns    -0.00
  d   10.6781   2.5892    0.2378  -0.0020  -0.01153  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8827   3.9425    0.2593  -0.0036  -0.01198  0.00002    -0.52 v+c   -0.32
 E_band         2.15481411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0066   0.0000  -0.00000 -0.00000     0.35 s     -0.93
  p    1.6130   0.7912    0.0161  -0.0009  -0.00048  0.00000     0.01 ns     0.00
  d   15.8924   3.5849    0.4486   0.0109  -0.01667 -0.00043    -0.16 cor   -0.92
  f    0.3107   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0163   5.0325    0.4719   0.0097  -0.01712 -0.00043     0.21 v+c   -0.72
 E_band         2.79595536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0068   0.0017  -0.00000 -0.00000     9.97 s    -17.73
  p    1.6055   0.8218    0.0147   0.0016  -0.00045 -0.00001    -0.04 ns     0.08
  d   21.6085   4.6091    0.8918   0.1800   0.05027 -0.00288    -1.88 cor  -17.66
  f    0.2983   0.0633    0.0007  -0.0003   0.00003 -0.00000   -0.00
 sum  23.7191   6.1124    0.9141   0.1831   0.04985 -0.00290     8.06 v+c   -9.60
 E_band         3.44838556 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3067   9.0000             0.0160           -0.00054
 E_band         4.87958986 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960372176378517     
 <SCF>:   QEL    21.894313808219472     
 <SCF>:   QEL    22.985988515005243     
 <SCF>:   QEL    24.062952697680224     
 <SCF>:   QEL    13.017563502083332     
 <SCF>:   QEL    21.942455612756987     
 <SCF>:   QEL    23.032494362741033     
 <SCF>:   QEL    24.112444610817970     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00672
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00960   0.00672
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00960   0.00672
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00960   0.00672
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00672
       6   721  22  21.94246  -0.05754  -0.00000    2   0.00960  -0.00672
       7   721  23  23.03249   0.03249   0.00000    2   0.00960  -0.00672
       8   721  24  24.11244   0.11244  -0.00000    2   0.00960  -0.00672

     total energy       -3090.30455839

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  5.2468D-05     B =  1.6049D-05
     rms-error for type  2:  V =  1.4885D-04     B =  9.3413D-05
     rms-error for type  3:  V =  7.9218D-05     B =  1.1846D-04
     rms-error for type  4:  V =  8.7965D-05     B =  3.2675D-04
     rms-error for type  5:  V =  1.2447D-04     B =  7.4303D-05
     rms-error for type  6:  V =  9.9354D-05     B =  7.2829D-05
     rms-error for type  7:  V =  2.0452D-04     B =  1.9894D-04
     rms-error for type  8:  V =  4.4626D-04     B =  3.2769D-04
     iter. 108     average:  V =  4.4626D-04     B =  3.2769D-04

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.446E-03 0.328E-03 EF  0.70087 -0.00000 D  27.307 M   0.0160  -0.0005
     ETOT      -3090.30455839    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386345     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616508     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126781     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682670
          Ti     2  22   2  p  3/2     -31.259667     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364693     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681006
          Ti     2  22   3  p  3/2      -1.632926     6    18    core     -

          V      3  23   1  s  1/2    -392.027129     2     2    core     -
          V      3  23   2  s  1/2     -42.982349     2     4    core     -
          V      3  23   2  p  1/2     -36.106725
          V      3  23   2  p  3/2     -35.586431     6    10    core     -
          V      3  23   3  s  1/2      -3.929469     2    12    core     -
          V      3  23   3  p  1/2      -2.073433
          V      3  23   3  p  3/2      -2.012017     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202756     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048166     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736386
          Cr     4  24   2  p  3/2     -40.102794     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487758     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457527
          Cr     4  24   3  p  3/2      -2.380827     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015059
          Al     5  13   2  p  3/2      -3.982701     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650075     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162959     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718558
          Ti     6  22   2  p  3/2     -31.295569     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393332     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707606
          Ti     6  22   3  p  3/2      -1.659323     6    18    core     -

          V      7  23   1  s  1/2    -392.057651     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137858
          V      7  23   2  p  3/2     -35.617569     6    10    core     -
          V      7  23   3  s  1/2      -3.955812     2    12    core     -
          V      7  23   3  p  1/2      -2.098399
          V      7  23   3  p  3/2      -2.036823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221559     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065686     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754009
          Cr     8  24   2  p  3/2     -40.120408     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503516     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472552
          Cr     8  24   3  p  3/2      -2.395759     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635330      -345271.252    -0.997
   1   1s1/2  1/2  -1   2    -109.38633755       345271.265     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047898       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75046187        23336.121     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96122002        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121329        -1181.833    -0.333
   1   2p1/2 -1/2   1   5      -3.99352660        -6004.185     0.332
   1   2p3/2  1/2  -2   3      -3.96120657         1180.599     0.334
   1   2p1/2  1/2   1   3      -3.99353332         6005.418    -0.334
   1   2p3/2  3/2  -2   3      -3.96119985         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61651126     -1761355.795    -0.992
   2   1s1/2  1/2  -1   2    -355.61650406      1761355.835     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691703      -154129.526    -0.999
   2   2s1/2  1/2  -1   3     -38.12664596       154130.976     0.999
                                                      1.449    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977565       -25846.442    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970334        -8619.224    -0.332
   2   2p1/2 -1/2   1   5     -31.68263441       -45064.694     0.331
   2   2p3/2  1/2  -2   3     -31.25963106         8611.825     0.333
   2   2p1/2  1/2   1   3     -31.68270533        45071.845    -0.332
   2   2p3/2  3/2  -2   3     -31.25955880        25846.687     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36509040       -21218.402    -1.000
   2   3s1/2  1/2  -1   3      -3.36429493        21218.197     1.000
                                                     -0.205     0.000

   2   3p3/2 -3/2  -2  14      -1.63331942        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305426        -1002.496    -0.319
   2   3p1/2 -1/2   1   5      -1.68087772        -5171.906     0.318
   2   3p3/2  1/2  -2   3      -1.63279202          975.242     0.348
   2   3p1/2  1/2   1   3      -1.68114033         5199.207    -0.348
   2   3p3/2  3/2  -2   3      -1.63253260         2965.608     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.275
                                      (S)             1.285
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000636

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02713444     -2023733.301    -0.991
   3   1s1/2  1/2  -1   2    -392.02712410      2023733.452     0.991
                                                      0.151    -0.000

   3   2s1/2 -1/2  -1   7     -42.98285574      -180155.419    -0.998
   3   2s1/2  1/2  -1   3     -42.98184235       180160.969     0.998
                                                      5.550    -0.000

   3   2p3/2 -3/2  -2   9     -35.58683131       -30275.694    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656446       -10105.083    -0.331
   3   2p1/2 -1/2   1   5     -36.10659466       -53001.039     0.330
   3   2p3/2  1/2  -2   3     -35.58629787        10079.084     0.334
   3   2p1/2  1/2   1   3     -36.10685574        53026.087    -0.333
   3   2p3/2  3/2  -2   3     -35.58603155        30276.633     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93078806       -25386.490    -1.000
   3   3s1/2  1/2  -1   3      -3.92815054        25384.785     1.000
                                                     -1.706     0.000

   3   3p3/2 -3/2  -2  14      -2.01330796        -3598.818    -1.000
   3   3p3/2 -1/2  -2   4      -2.01242260        -1244.702    -0.295
   3   3p1/2 -1/2   1   5      -2.07302550        -6275.730     0.295
   3   3p3/2  1/2  -2   4      -2.01156244         1159.588     0.370
   3   3p1/2  1/2   1   4      -2.07388818         6361.234    -0.370
   3   3p3/2  3/2  -2   3      -2.01072546         3598.418     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.974
                                      (S)             3.996
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000804

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20276583     -2312159.086    -0.990
   4   1s1/2  1/2  -1   2    -430.20274642      2312159.409     0.990
                                                      0.323    -0.000

   4   2s1/2 -1/2  -1   7     -48.04908889      -209104.034    -0.998
   4   2s1/2  1/2  -1   3     -48.04724352       209114.254     0.998
                                                     10.220    -0.000

   4   2p3/2 -3/2  -2   9     -40.10351878       -35185.656    -0.998
   4   2p3/2 -1/2  -2   3     -40.10303497       -11751.409    -0.331
   4   2p1/2 -1/2   1   5     -40.73615097       -61861.376     0.330
   4   2p3/2  1/2  -2   3     -40.10255187        11706.421     0.335
   4   2p1/2  1/2   1   3     -40.73662348        61904.613    -0.334
   4   2p3/2  3/2  -2   3     -40.10206949        35187.381     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48992807       -29940.973    -1.000
   4   3s1/2  1/2  -1   3      -4.48558770        29936.595     1.000
                                                     -4.379     0.000

   4   3p3/2 -3/2  -2  14      -2.38293762        -4284.599    -1.000
   4   3p3/2 -1/2  -2   4      -2.38147759        -1499.803    -0.283
   4   3p1/2 -1/2   1   5      -2.45687313        -7489.555     0.283
   4   3p3/2  1/2  -2   4      -2.38007224         1366.939     0.381
   4   3p1/2  1/2   1   4      -2.45828478         7623.402    -0.381
   4   3p3/2  3/2  -2   3      -2.37871586         4283.614     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.137
                                      (S)             6.165
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000523

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524885      -345275.745    -0.997
   5   1s1/2  1/2  -1   2    -109.41525308       345275.760     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174200       -23352.204    -1.000
   5   2s1/2  1/2  -1   2      -6.77174313        23352.223     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270071        -3547.493    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270093        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01505894        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270115         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505871         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98270137         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007932     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.65006969      1761353.682     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297309      -154128.667    -0.999
   6   2s1/2  1/2  -1   2     -38.16294410       154128.778     0.999
                                                      0.111    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558267       -25845.843    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557370        -8615.744    -0.333
   6   2p1/2 -1/2   1   5     -31.71855325       -45066.550     0.332
   6   2p3/2  1/2  -2   3     -31.29556473         8614.824     0.333
   6   2p1/2  1/2   1   3     -31.71856214        45067.453    -0.332
   6   2p3/2  3/2  -2   2     -31.29555576        25845.861     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337813       -21260.911    -1.000
   6   3s1/2  1/2  -1   3      -3.39328499        21260.965     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937282        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933988         -993.555    -0.331
   6   3p1/2 -1/2   1   5      -1.70758970        -5201.047     0.331
   6   3p3/2  1/2  -2   3      -1.65930699          990.144     0.335
   6   3p1/2  1/2   1   3      -1.70762246         5204.432    -0.335
   6   3p3/2  3/2  -2   3      -1.65927414         2975.545     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.205
                                      (S)             0.207
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000175

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05765359     -2023733.784    -0.991
   7   1s1/2  1/2  -1   2    -392.05764763      2023733.777     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344624      -180159.000    -0.998
   7   2s1/2  1/2  -1   3     -43.01371165       180157.507     0.998
                                                     -1.493     0.000

   7   2p3/2 -3/2  -2   9     -35.61746561       -30276.125    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753426       -10088.654    -0.333
   7   2p1/2 -1/2   1   5     -36.13789204       -53016.504     0.332
   7   2p3/2  1/2  -2   3     -35.61760292        10095.349     0.332
   7   2p1/2  1/2   1   3     -36.13782488        53010.066    -0.331
   7   2p3/2  3/2  -2   3     -35.61767161        30275.871     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95547244       -25417.122    -1.000
   7   3s1/2  1/2  -1   3      -3.95615160        25417.648     1.000
                                                      0.525    -0.000

   7   3p3/2 -3/2  -2  14      -2.03649375        -3606.320    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671197        -1191.444    -0.343
   7   3p1/2 -1/2   1   5      -2.09851135        -6345.043     0.343
   7   3p3/2  1/2  -2   3      -2.03693175         1213.153     0.324
   7   3p1/2  1/2   1   3      -2.09829074         6323.202    -0.323
   7   3p3/2  3/2  -2   3      -2.03715311         3606.454     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.970
                                      (S)            -0.975
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000115

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22154612     -2312163.332    -0.990
   8   1s1/2  1/2  -1   2    -430.22157278      2312162.431     0.990
                                                     -0.901     0.000

   8   2s1/2 -1/2  -1   7     -48.06292262      -209126.212    -0.998
   8   2s1/2  1/2  -1   3     -48.06844963       209095.444     0.998
                                                    -30.768     0.000

   8   2p3/2 -3/2  -2   9     -40.11824294       -35189.555    -0.998
   8   2p3/2 -1/2  -2   4     -40.11967967       -11662.468    -0.339
   8   2p1/2 -1/2   1   5     -40.75472122       -61947.724     0.338
   8   2p3/2  1/2  -2   3     -40.12112277        11796.853     0.327
   8   2p1/2  1/2   1   3     -40.75331005        61818.614    -0.326
   8   2p3/2  3/2  -2   3     -40.12257234        35184.358     0.998
                                                      0.079     0.000

   8   3s1/2 -1/2  -1  11      -4.49703673       -29947.687    -1.000
   8   3s1/2  1/2  -1   3      -4.50999518        29961.066     1.000
                                                     13.378    -0.000

   8   3p3/2 -3/2  -2  14      -2.38946221        -4286.811    -1.000
   8   3p3/2 -1/2  -2   4      -2.39322542        -1276.252    -0.467
   8   3p1/2 -1/2   1   5      -2.47509566        -7723.637     0.466
   8   3p3/2  1/2  -2   4      -2.39737341         1676.216     0.176
   8   3p1/2  1/2   1   4      -2.47092840         7320.647    -0.176
   8   3p3/2  3/2  -2   3      -2.40205542         4289.838     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.211
                                      (S)           -18.291
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001183


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340967627
                  INT       -0.0340967627     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001639945
                  INT       -0.0001639945     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000058618
                  INT        0.0000058618     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120813653
                  INT       -0.0120813653     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015584621
                  INT       -0.0015584621     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000724838
                  INT       -0.0000724838     RAT   1.0000000000
 IT   3  charge   DNS        0.0100651368
                  INT        0.0100651368     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035918941
                  INT       -0.0035918941     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000593428
                  INT        0.0000593428     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367002
                  INT        0.0164367002     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030986518
                  INT       -0.0030986518     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000103832
                  INT       -0.0000103832     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338780174
                  INT       -0.0338780174     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002758739
                  INT       -0.0002758739     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011992
                  INT        0.0000011992     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561402297
                  INT       -0.0561402297     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009154608
                  INT       -0.0009154608     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000039542
                  INT        0.0000039542     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558321787
                  INT       -0.0558321787     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002973620
                  INT       -0.0002973620     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000866280
                  INT       -0.0000866280     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447193329
                  INT       -0.0447193329     RAT   1.0000000000
 IT   8  spin     DNS        0.0046885546
                  INT        0.0046885546     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004917263
                  INT       -0.0004917263     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999951374
 <SCF>:     TOTDOSEF    27.3080489398  TOTDOSEFX   27.3080489398

 <CHRDNS>:  TOTNOS       8.9999951374  DQ          -0.0000048626
 <CHRDNS>:  TOTDOS      27.3080489398  TOTDOSX     27.3080489398


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000486 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.70087151


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.31 s      0.00
  p    1.3730   1.5323    0.0252  -0.0008   0.00039 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0395   0.0008  -0.00089 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0086   0.0005  -0.00015  0.00001   -0.01
 sum   3.1762   2.9604    0.0752   0.0001  -0.00064 -0.00001    -1.33 v+c   -1.33
 E_band         1.28614273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.50 s      1.28
  p    2.3209   0.6544   -0.0051  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4907   2.6101   -0.7073  -0.0131   0.03871 -0.00023    -0.01 cor    1.27
  f    0.3588   0.0666    0.0081   0.0005  -0.00005  0.00002   -0.01
 sum  20.2994   3.8943   -0.7026  -0.0140   0.03859 -0.00026    -2.55 v+c   -1.28
 E_band         2.23382608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0018  -0.0008  -0.00000  0.00000    -4.36 s      4.00
  p    2.1376   0.7211    0.0044  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9641   3.5947   -0.2203  -0.0417   0.01085  0.00060     0.31 cor    3.97
  f    0.3474   0.0633    0.0080   0.0005  -0.00006  0.00001   -0.01
 sum  18.5737   4.9860   -0.2062  -0.0434   0.01082  0.00058    -4.07 v+c   -0.10
 E_band         2.88153204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0010  -0.00000  0.00000    -5.57 s      6.16
  p    2.0686   0.7644    0.0081  -0.0017   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6073   4.5968    0.2080  -0.0637  -0.00722  0.00055     0.47 cor    6.14
  f    0.3357   0.0605    0.0078   0.0005  -0.00006  0.00001   -0.01
 sum  16.1354   6.0629    0.2257  -0.0658  -0.00722  0.00053    -5.11 v+c    1.03
 E_band         3.50841292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0087   0.0003  -0.00000 -0.00000     0.95 s      0.03
  p    1.3056   1.5378    0.0241  -0.0003  -0.00036  0.00001     0.00 ns     0.00
  d    1.7636   0.3787   -0.0083  -0.0014   0.00086 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6085   3.0176    0.0247  -0.0018   0.00054 -0.00000     0.97 v+c    1.00
 E_band         1.25937203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0066  -0.0002  -0.00000  0.00000    -0.57 s      0.21
  p    1.6850   0.7343    0.0148  -0.0012  -0.00050  0.00001     0.02 ns    -0.00
  d   10.6789   2.5892    0.2453  -0.0020  -0.01190  0.00002     0.01 cor    0.21
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8837   3.9425    0.2674  -0.0037  -0.01236  0.00002    -0.53 v+c   -0.33
 E_band         2.15481699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0068   0.0000  -0.00000 -0.00000     0.37 s     -0.98
  p    1.6132   0.7912    0.0166  -0.0009  -0.00050  0.00000     0.01 ns     0.01
  d   15.8932   3.5849    0.4630   0.0113  -0.01720 -0.00044    -0.16 cor   -0.97
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0173   5.0325    0.4870   0.0101  -0.01766 -0.00044     0.22 v+c   -0.75
 E_band         2.79596089 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0070   0.0018  -0.00000 -0.00000    10.29 s    -18.29
  p    1.6057   0.8218    0.0152   0.0017  -0.00046 -0.00001    -0.04 ns     0.08
  d   21.6059   4.6091    0.9193   0.1857   0.05186 -0.00297    -1.93 cor  -18.21
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7167   6.1125    0.9422   0.1888   0.05143 -0.00299     8.31 v+c   -9.90
 E_band         3.44837458 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3080   9.0000             0.0165           -0.00055
 E_band         4.87959191 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960374022108605     
 <SCF>:   QEL    21.894309257498783     
 <SCF>:   QEL    22.985986456043204     
 <SCF>:   QEL    24.062948706661324     
 <SCF>:   QEL    13.017563758171988     
 <SCF>:   QEL    21.942454254370947     
 <SCF>:   QEL    23.032493169036787     
 <SCF>:   QEL    24.112452641537821     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00960   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00960   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00960  -0.00673
       8   721  24  24.11245   0.11245  -0.00000    2   0.00960  -0.00673

     total energy       -3090.30455859

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.3849D-05     B =  1.4952D-05
     rms-error for type  2:  V =  1.6121D-04     B =  8.0330D-05
     rms-error for type  3:  V =  8.6756D-05     B =  1.3136D-04
     rms-error for type  4:  V =  7.1124D-05     B =  3.2753D-04
     rms-error for type  5:  V =  1.4042D-04     B =  7.3328D-05
     rms-error for type  6:  V =  5.0921D-05     B =  7.0548D-05
     rms-error for type  7:  V =  1.5010D-04     B =  1.9622D-04
     rms-error for type  8:  V =  2.6347D-04     B =  3.4047D-04
     iter. 109     average:  V =  2.6347D-04     B =  3.4047D-04

     execution time for last iteration        13.415 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.263E-03 0.340E-03 EF  0.70087  0.00000 D  27.308 M   0.0165  -0.0006
     ETOT      -3090.30455859    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750469     2     4    core     -
          Al     1  13   2  p  1/2      -3.993528
          Al     1  13   2  p  3/2      -3.961208     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616504     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126780     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682668
          Ti     2  22   2  p  3/2     -31.259666     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364694     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681007
          Ti     2  22   3  p  3/2      -1.632927     6    18    core     -

          V      3  23   1  s  1/2    -392.027125     2     2    core     -
          V      3  23   2  s  1/2     -42.982346     2     4    core     -
          V      3  23   2  p  1/2     -36.106722
          V      3  23   2  p  3/2     -35.586428     6    10    core     -
          V      3  23   3  s  1/2      -3.929469     2    12    core     -
          V      3  23   3  p  1/2      -2.073432
          V      3  23   3  p  3/2      -2.012016     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202748     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048162     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736381
          Cr     4  24   2  p  3/2     -40.102789     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487757     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457526
          Cr     4  24   3  p  3/2      -2.380826     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650071     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393331     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707605
          Ti     6  22   3  p  3/2      -1.659323     6    18    core     -

          V      7  23   1  s  1/2    -392.057647     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137857
          V      7  23   2  p  3/2     -35.617567     6    10    core     -
          V      7  23   3  s  1/2      -3.955811     2    12    core     -
          V      7  23   3  p  1/2      -2.098399
          V      7  23   3  p  3/2      -2.036823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221535     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065667     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753990
          Cr     8  24   2  p  3/2     -40.120388     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503508     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472545
          Cr     8  24   3  p  3/2      -2.395752     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635131      -345271.249    -0.997
   1   1s1/2  1/2  -1   2    -109.38633516       345271.263     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047760       -23336.131    -1.000
   1   2s1/2  1/2  -1   3      -6.75046005        23336.121     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121876        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121186        -1181.849    -0.333
   1   2p1/2 -1/2   1   5      -3.99352500        -6004.169     0.332
   1   2p3/2  1/2  -2   3      -3.96120497         1180.584     0.334
   1   2p1/2  1/2   1   3      -3.99353190         6005.434    -0.334
   1   2p3/2  3/2  -2   3      -3.96119808         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61650814     -1761355.792    -0.992
   2   1s1/2  1/2  -1   2    -355.61650071      1761355.833     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691813      -154129.510    -0.999
   2   2s1/2  1/2  -1   3     -38.12664256       154130.982     0.999
                                                      1.473    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977607       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25970254        -8619.286    -0.332
   2   2p1/2 -1/2   1   5     -31.68263240       -45064.632     0.331
   2   2p3/2  1/2  -2   3     -31.25962905         8611.762     0.333
   2   2p1/2  1/2   1   3     -31.68270451        45071.903    -0.332
   2   2p3/2  3/2  -2   3     -31.25955558        25846.688     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36509812       -21218.401    -1.000
   2   3s1/2  1/2  -1   3      -3.36428962        21218.192     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.63332712        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305758        -1002.729    -0.318
   2   3p1/2 -1/2   1   5      -1.68087693        -5171.671     0.318
   2   3p3/2  1/2  -2   3      -1.63279105          975.030     0.348
   2   3p1/2  1/2   1   3      -1.68114384         5199.418    -0.348
   2   3p3/2  3/2  -2   3      -1.63252743         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.295
                                      (S)             1.305
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000646

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02713034     -2023733.297    -0.991
   3   1s1/2  1/2  -1   2    -392.02711975      2023733.452     0.991
                                                      0.155    -0.000

   3   2s1/2 -1/2  -1   7     -42.98286369      -180155.356    -0.998
   3   2s1/2  1/2  -1   3     -42.98182868       180161.024     0.998
                                                      5.668    -0.000

   3   2p3/2 -3/2  -2   9     -35.58683680       -30275.683    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656425       -10105.362    -0.331
   3   2p1/2 -1/2   1   5     -36.10658882       -53000.769     0.330
   3   2p3/2  1/2  -2   3     -35.58629197        10078.808     0.334
   3   2p1/2  1/2   1   3     -36.10685548        53026.352    -0.333
   3   2p3/2  3/2  -2   3     -35.58601998        30276.642     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93081546       -25386.505    -1.000
   3   3s1/2  1/2  -1   3      -3.92812167        25384.763     1.000
                                                     -1.742     0.000

   3   3p3/2 -3/2  -2  14      -2.01333486        -3598.821    -1.000
   3   3p3/2 -1/2  -2   4      -2.01243007        -1245.723    -0.294
   3   3p1/2 -1/2   1   5      -2.07301669        -6274.703     0.294
   3   3p3/2  1/2  -2   4      -2.01155159         1158.791     0.371
   3   3p1/2  1/2   1   4      -2.07389775         6362.034    -0.370
   3   3p3/2  3/2  -2   3      -2.01069725         3598.413     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.059
                                      (S)             4.081
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000822

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20275759     -2312159.077    -0.990
   4   1s1/2  1/2  -1   2    -430.20273777      2312159.408     0.990
                                                      0.331    -0.000

   4   2s1/2 -1/2  -1   7     -48.04910826      -209103.891    -0.998
   4   2s1/2  1/2  -1   3     -48.04721528       209114.376     0.998
                                                     10.485    -0.000

   4   2p3/2 -3/2  -2   9     -40.10353250       -35185.631    -0.998
   4   2p3/2 -1/2  -2   3     -40.10303619       -11751.992    -0.331
   4   2p1/2 -1/2   1   5     -40.73613991       -61860.812     0.330
   4   2p3/2  1/2  -2   3     -40.10254065        11705.845     0.335
   4   2p1/2  1/2   1   3     -40.73662460        61905.162    -0.334
   4   2p3/2  3/2  -2   3     -40.10204585        35187.401     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.48998307       -29941.026    -1.000
   4   3s1/2  1/2  -1   3      -4.48553049        29936.536     1.000
                                                     -4.490     0.000

   4   3p3/2 -3/2  -2  14      -2.38299116        -4284.611    -1.000
   4   3p3/2 -1/2  -2   4      -2.38149195        -1501.804    -0.282
   4   3p1/2 -1/2   1   5      -2.45685657        -7487.540     0.281
   4   3p3/2  1/2  -2   4      -2.38005035         1365.495     0.382
   4   3p1/2  1/2   1   4      -2.45830463         7624.857    -0.382
   4   3p3/2  3/2  -2   3      -2.37866022         4283.600     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.297
                                      (S)             6.325
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000536

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524658      -345275.742    -0.997
   5   1s1/2  1/2  -1   2    -109.41525091       345275.758     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173981       -23352.205    -1.000
   5   2s1/2  1/2  -1   2      -6.77174095        23352.224     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269867        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269889        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01505691        -6011.280     0.333
   5   2p3/2  1/2  -2   3      -3.98269912         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505667         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98269934         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007561     -1761353.635    -0.992
   6   1s1/2  1/2  -1   2    -355.65006577      1761353.678     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297266      -154128.660    -0.999
   6   2s1/2  1/2  -1   2     -38.16294272       154128.775     0.999
                                                      0.115    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558189       -25845.842    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557264        -8615.758    -0.333
   6   2p1/2 -1/2   1   5     -31.71855189       -45066.534     0.332
   6   2p3/2  1/2  -2   3     -31.29556339         8614.809     0.333
   6   2p1/2  1/2   1   3     -31.71856105        45067.465    -0.332
   6   2p3/2  3/2  -2   2     -31.29555414        25845.860     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337904       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39328290        21260.969     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937370        -2975.521    -1.000
   6   3p3/2 -1/2  -2   4      -1.65933972         -993.609    -0.331
   6   3p1/2 -1/2   1   5      -1.70758851        -5200.994     0.331
   6   3p3/2  1/2  -2   3      -1.65930578          990.090     0.335
   6   3p1/2  1/2   1   3      -1.70762231         5204.487    -0.335
   6   3p3/2  3/2  -2   3      -1.65927190         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.212
                                      (S)             0.213
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000180

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05764994     -2023733.780    -0.991
   7   1s1/2  1/2  -1   2    -392.05764385      2023733.772     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01344003      -180159.024    -0.998
   7   2s1/2  1/2  -1   3     -43.01371582       180157.473     0.998
                                                     -1.551     0.000

   7   2p3/2 -3/2  -2   9     -35.61746025       -30276.129    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753160       -10088.522    -0.333
   7   2p1/2 -1/2   1   5     -36.13789203       -53016.628     0.332
   7   2p3/2  1/2  -2   3     -35.61760297        10095.480     0.332
   7   2p1/2  1/2   1   3     -36.13782223        53009.937    -0.331
   7   2p3/2  3/2  -2   3     -35.61767435        30275.865     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95545834       -25417.116    -1.000
   7   3s1/2  1/2  -1   3      -3.95616416        25417.662     1.000
                                                      0.546    -0.000

   7   3p3/2 -3/2  -2  14      -2.03647989        -3606.318    -1.000
   7   3p3/2 -1/2  -2   4      -2.03670663        -1191.031    -0.343
   7   3p1/2 -1/2   1   5      -2.09851494        -6345.460     0.343
   7   3p3/2  1/2  -2   3      -2.03693506         1213.594     0.323
   7   3p1/2  1/2   1   3      -2.09828566         6322.760    -0.323
   7   3p3/2  3/2  -2   3      -2.03716520         3606.457     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.009
                                      (S)            -1.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22152149     -2312163.336    -0.990
   8   1s1/2  1/2  -1   2    -430.22154883      2312162.414     0.990
                                                     -0.922     0.000

   8   2s1/2 -1/2  -1   7     -48.06283940      -209126.554    -0.998
   8   2s1/2  1/2  -1   3     -48.06849541       209095.068     0.998
                                                    -31.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11817291       -35189.612    -0.998
   8   2p3/2 -1/2  -2   4     -40.11964302       -11660.930    -0.339
   8   2p1/2 -1/2   1   5     -40.75471843       -61949.193     0.338
   8   2p3/2  1/2  -2   3     -40.12111982        11798.453     0.326
   8   2p1/2  1/2   1   3     -40.75327432        61817.069    -0.325
   8   2p3/2  3/2  -2   3     -40.12260338        35184.294     0.998
                                                      0.080     0.000

   8   3s1/2 -1/2  -1  11      -4.49687784       -29947.499    -1.000
   8   3s1/2  1/2  -1   3      -4.51013848        29961.192     1.000
                                                     13.692    -0.000

   8   3p3/2 -3/2  -2  14      -2.38930837        -4286.769    -1.000
   8   3p3/2 -1/2  -2   4      -2.39314961        -1273.664    -0.469
   8   3p1/2 -1/2   1   5      -2.47515750        -7726.246     0.469
   8   3p3/2  1/2  -2   4      -2.39739195         1683.147     0.172
   8   3p1/2  1/2   1   4      -2.47089544         7313.667    -0.172
   8   3p3/2  3/2  -2   3      -2.40219518         4289.866     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.635
                                      (S)           -18.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001209


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340952775
                  INT       -0.0340952775     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001677924
                  INT       -0.0001677924     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000059967
                  INT        0.0000059967     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120891925
                  INT       -0.0120891925     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015927387
                  INT       -0.0015927387     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000742768
                  INT       -0.0000742768     RAT   1.0000000000
 IT   3  charge   DNS        0.0100643149
                  INT        0.0100643149     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036760657
                  INT       -0.0036760657     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000607416
                  INT        0.0000607416     RAT   1.0000000000
 IT   4  charge   DNS        0.0164360900
                  INT        0.0164360900     RAT   1.0000000000
 IT   4  spin     DNS       -0.0031714861
                  INT       -0.0031714861     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000107211
                  INT       -0.0000107211     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338775742
                  INT       -0.0338775742     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002822612
                  INT       -0.0002822612     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000012360
                  INT        0.0000012360     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561378120
                  INT       -0.0561378120     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009365453
                  INT       -0.0009365453     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040763
                  INT        0.0000040763     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558262359
                  INT       -0.0558262359     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003021953
                  INT       -0.0003021953     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000887987
                  INT       -0.0000887987     RAT   1.0000000000
 IT   8  charge   DNS       -0.0446944806
                  INT       -0.0446944806     RAT   1.0000000000
 IT   8  spin     DNS        0.0047987647
                  INT        0.0047987647     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005028984
                  INT       -0.0005028984     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999844
 <SCF>:     TOTDOSEF    27.3089462202  TOTDOSEFX   27.3089462202

 <CHRDNS>:  TOTNOS       8.9999999844  DQ          -0.0000000156
 <CHRDNS>:  TOTDOS      27.3089462202  TOTDOSX     27.3089462202


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70087151


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.35 s      0.00
  p    1.3731   1.5323    0.0258  -0.0008   0.00040 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0404   0.0008  -0.00091 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0088   0.0006  -0.00015  0.00001   -0.01
 sum   3.1763   2.9604    0.0770   0.0001  -0.00065 -0.00001    -1.36 v+c   -1.36
 E_band         1.28614560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0017  -0.0005  -0.00000  0.00000    -2.55 s      1.31
  p    2.3211   0.6544   -0.0052  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4924   2.6101   -0.7243  -0.0134   0.03962 -0.00024    -0.01 cor    1.30
  f    0.3588   0.0666    0.0083   0.0005  -0.00005  0.00002   -0.01
 sum  20.3013   3.8943   -0.7195  -0.0143   0.03950 -0.00026    -2.61 v+c   -1.31
 E_band         2.23382168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0018  -0.0008  -0.00000  0.00000    -4.45 s      4.08
  p    2.1378   0.7211    0.0045  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9654   3.5947   -0.2260  -0.0426   0.01112  0.00061     0.32 cor    4.06
  f    0.3474   0.0633    0.0082   0.0005  -0.00006  0.00001   -0.01
 sum  18.5753   4.9860   -0.2115  -0.0444   0.01108  0.00059    -4.17 v+c   -0.11
 E_band         2.88153159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0019  -0.0010  -0.00000  0.00000    -5.71 s      6.33
  p    2.0687   0.7644    0.0083  -0.0017   0.00007 -0.00003    -0.01 ns    -0.03
  d   13.6083   4.5968    0.2133  -0.0653  -0.00744  0.00056     0.48 cor    6.30
  f    0.3357   0.0605    0.0080   0.0005  -0.00006  0.00001   -0.01
 sum  16.1365   6.0629    0.2314  -0.0675  -0.00743  0.00055    -5.24 v+c    1.06
 E_band         3.50840910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0089   0.0003  -0.00000 -0.00000     0.97 s      0.04
  p    1.3056   1.5378    0.0247  -0.0003  -0.00036  0.00001     0.00 ns     0.00
  d    1.7637   0.3787   -0.0085  -0.0015   0.00088 -0.00000     0.01 cor    0.04
  f    0.2961   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6087   3.0176    0.0253  -0.0019   0.00055 -0.00000     0.99 v+c    1.03
 E_band         1.25937326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0068  -0.0002  -0.00000  0.00000    -0.58 s      0.21
  p    1.6851   0.7343    0.0151  -0.0012  -0.00051  0.00001     0.02 ns    -0.00
  d   10.6794   2.5892    0.2511  -0.0021  -0.01218  0.00002     0.01 cor    0.21
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8844   3.9425    0.2737  -0.0038  -0.01265  0.00002    -0.55 v+c   -0.34
 E_band         2.15481812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0070   0.0000  -0.00000 -0.00000     0.39 s     -1.01
  p    1.6133   0.7912    0.0170  -0.0009  -0.00051  0.00000     0.01 ns     0.01
  d   15.8938   3.5849    0.4741   0.0117  -0.01760 -0.00045    -0.17 cor   -1.01
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0181   5.0325    0.4987   0.0105  -0.01807 -0.00045     0.24 v+c   -0.77
 E_band         2.79596398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0072   0.0018  -0.00000 -0.00000    10.53 s    -18.72
  p    1.6058   0.8218    0.0155   0.0017  -0.00047 -0.00001    -0.04 ns     0.08
  d   21.6039   4.6091    0.9403   0.1900   0.05307 -0.00304    -1.98 cor  -18.63
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7148   6.1125    0.9637   0.1932   0.05264 -0.00306     8.51 v+c  -10.13
 E_band         3.44837017 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3089   9.0000             0.0169           -0.00057
 E_band         4.87959238 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960375869772793     
 <SCF>:   QEL    21.894305191004690     
 <SCF>:   QEL    22.985983331773763     
 <SCF>:   QEL    24.062942228885923     
 <SCF>:   QEL    13.017563350293903     
 <SCF>:   QEL    21.942451857675465     
 <SCF>:   QEL    23.032490488893224     
 <SCF>:   QEL    24.112468624332294     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96038  -0.03962   0.00000    1  -0.00960   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00960   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00960  -0.00673
       8   721  24  24.11247   0.11247   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455877

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  3.8979D-05     B =  1.4260D-05
     rms-error for type  2:  V =  1.6518D-04     B =  6.7238D-05
     rms-error for type  3:  V =  9.8708D-05     B =  1.4163D-04
     rms-error for type  4:  V =  5.6268D-05     B =  3.2539D-04
     rms-error for type  5:  V =  1.6584D-04     B =  7.1180D-05
     rms-error for type  6:  V =  2.5956D-05     B =  6.7660D-05
     rms-error for type  7:  V =  7.0852D-05     B =  1.9256D-04
     rms-error for type  8:  V =  1.5486D-05     B =  3.5224D-04
     iter. 110     average:  V =  1.6584D-04     B =  3.5224D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.166E-03 0.352E-03 EF  0.70087  0.00000 D  27.309 M   0.0169  -0.0006
     ETOT      -3090.30455877    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750469     2     4    core     -
          Al     1  13   2  p  1/2      -3.993529
          Al     1  13   2  p  3/2      -3.961209     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616499     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126778     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682666
          Ti     2  22   2  p  3/2     -31.259663     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364693     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681007
          Ti     2  22   3  p  3/2      -1.632927     6    18    core     -

          V      3  23   1  s  1/2    -392.027121     2     2    core     -
          V      3  23   2  s  1/2     -42.982345     2     4    core     -
          V      3  23   2  p  1/2     -36.106720
          V      3  23   2  p  3/2     -35.586427     6    10    core     -
          V      3  23   3  s  1/2      -3.929469     2    12    core     -
          V      3  23   3  p  1/2      -2.073432
          V      3  23   3  p  3/2      -2.012017     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202741     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048160     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736379
          Cr     4  24   2  p  3/2     -40.102787     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487757     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457527
          Cr     4  24   3  p  3/2      -2.380826     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771741     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650069     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393332     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707606
          Ti     6  22   3  p  3/2      -1.659323     6    18    core     -

          V      7  23   1  s  1/2    -392.057645     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137857
          V      7  23   2  p  3/2     -35.617567     6    10    core     -
          V      7  23   3  s  1/2      -3.955812     2    12    core     -
          V      7  23   3  p  1/2      -2.098399
          V      7  23   3  p  3/2      -2.036823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221534     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065672     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753993
          Cr     8  24   2  p  3/2     -40.120392     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503513     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472550
          Cr     8  24   3  p  3/2      -2.395756     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635123      -345271.249    -0.997
   1   1s1/2  1/2  -1   2    -109.38633534       345271.262     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047800       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75046073        23336.121     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121912        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121233        -1181.839    -0.333
   1   2p1/2 -1/2   1   5      -3.99352557        -6004.179     0.332
   1   2p3/2  1/2  -2   3      -3.96120554         1180.594     0.334
   1   2p1/2  1/2   1   3      -3.99353236         6005.424    -0.334
   1   2p3/2  3/2  -2   3      -3.96119876         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61650305     -1761355.788    -0.992
   2   1s1/2  1/2  -1   2    -355.61649575      1761355.829     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.12691423      -154129.514    -0.999
   2   2s1/2  1/2  -1   3     -38.12664212       154130.968     0.999
                                                      1.454    -0.000

   2   2p3/2 -3/2  -2  10     -31.25977219       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969960        -8619.238    -0.332
   2   2p1/2 -1/2   1   5     -31.68263035       -45064.676     0.331
   2   2p3/2  1/2  -2   3     -31.25962703         8611.809     0.333
   2   2p1/2  1/2   1   3     -31.68270155        45071.855    -0.332
   2   2p3/2  3/2  -2   3     -31.25955449        25846.686     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36509233       -21218.399    -1.000
   2   3s1/2  1/2  -1   3      -3.36429393        21218.193     1.000
                                                     -0.206     0.000

   2   3p3/2 -3/2  -2  14      -1.63332138        -2965.662    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305524        -1002.548    -0.319
   2   3p1/2 -1/2   1   5      -1.68087777        -5171.852     0.318
   2   3p3/2  1/2  -2   3      -1.63279204          975.195     0.348
   2   3p1/2  1/2   1   3      -1.68114135         5199.253    -0.348
   2   3p3/2  3/2  -2   3      -1.63253167         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.279
                                      (S)             1.289
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000638

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02712603     -2023733.294    -0.991
   3   1s1/2  1/2  -1   2    -392.02711560      2023733.446     0.991
                                                      0.152    -0.000

   3   2s1/2 -1/2  -1   7     -42.98285541      -180155.389    -0.998
   3   2s1/2  1/2  -1   3     -42.98183465       180160.979     0.998
                                                      5.590    -0.000

   3   2p3/2 -3/2  -2   9     -35.58682968       -30275.688    -0.998
   3   2p3/2 -1/2  -2   3     -35.58656088       -10105.178    -0.331
   3   2p1/2 -1/2   1   5     -36.10658912       -53000.944     0.330
   3   2p3/2  1/2  -2   3     -35.58629235        10078.989     0.334
   3   2p1/2  1/2   1   3     -36.10685211        53026.174    -0.333
   3   2p3/2  3/2  -2   3     -35.58602409        30276.634     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93079744       -25386.493    -1.000
   3   3s1/2  1/2  -1   3      -3.92814071        25384.775     1.000
                                                     -1.718     0.000

   3   3p3/2 -3/2  -2  14      -2.01331719        -3598.819    -1.000
   3   3p3/2 -1/2  -2   4      -2.01242520        -1245.050    -0.295
   3   3p1/2 -1/2   1   5      -2.07302253        -6275.379     0.295
   3   3p3/2  1/2  -2   4      -2.01155879         1159.315     0.370
   3   3p1/2  1/2   1   4      -2.07389148         6361.506    -0.370
   3   3p3/2  3/2  -2   3      -2.01071588         3598.416     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.003
                                      (S)             4.025
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000810

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20275044     -2312159.072    -0.990
   4   1s1/2  1/2  -1   2    -430.20273092      2312159.398     0.990
                                                      0.326    -0.000

   4   2s1/2 -1/2  -1   7     -48.04909147      -209103.963    -0.998
   4   2s1/2  1/2  -1   3     -48.04722812       209114.284     0.998
                                                     10.321    -0.000

   4   2p3/2 -3/2  -2   9     -40.10351832       -35185.643    -0.998
   4   2p3/2 -1/2  -2   3     -40.10302979       -11751.627    -0.331
   4   2p1/2 -1/2   1   5     -40.73614108       -61861.157     0.330
   4   2p3/2  1/2  -2   3     -40.10254199        11706.203     0.335
   4   2p1/2  1/2   1   3     -40.73661819        61904.813    -0.334
   4   2p3/2  3/2  -2   3     -40.10205493        35187.385     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48994890       -29940.990    -1.000
   4   3s1/2  1/2  -1   3      -4.48556605        29936.570     1.000
                                                     -4.420     0.000

   4   3p3/2 -3/2  -2  14      -2.38295789        -4284.603    -1.000
   4   3p3/2 -1/2  -2   4      -2.38148302        -1500.560    -0.282
   4   3p1/2 -1/2   1   5      -2.45686683        -7488.792     0.282
   4   3p3/2  1/2  -2   4      -2.38006394         1366.391     0.381
   4   3p1/2  1/2   1   4      -2.45829227         7623.953    -0.381
   4   3p3/2  3/2  -2   3      -2.37869477         4283.608     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.198
                                      (S)             6.226
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000528

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524737      -345275.742    -0.997
   5   1s1/2  1/2  -1   2    -109.41525164       345275.758     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174037       -23352.205    -1.000
   5   2s1/2  1/2  -1   2      -6.77174150        23352.224     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269925        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269947        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01505749        -6011.280     0.333
   5   2p3/2  1/2  -2   3      -3.98269970         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505725         6011.234    -0.333
   5   2p3/2  3/2  -2   2      -3.98269992         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007380     -1761353.633    -0.992
   6   1s1/2  1/2  -1   2    -355.65006410      1761353.675     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297246      -154128.658    -0.999
   6   2s1/2  1/2  -1   2     -38.16294309       154128.771     0.999
                                                      0.113    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558153       -25845.841    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557245        -8615.749    -0.333
   6   2p1/2 -1/2   1   5     -31.71855185       -45066.541     0.332
   6   2p3/2  1/2  -2   3     -31.29556337         8614.818     0.333
   6   2p1/2  1/2   1   3     -31.71856085        45067.455    -0.332
   6   2p3/2  3/2  -2   2     -31.29555429        25845.859     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337885       -21260.914    -1.000
   6   3s1/2  1/2  -1   3      -3.39328452        21260.968     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937345        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934010         -993.577    -0.331
   6   3p1/2 -1/2   1   5      -1.70758952        -5201.027     0.331
   6   3p3/2  1/2  -2   3      -1.65930680          990.123     0.335
   6   3p1/2  1/2   1   3      -1.70762269         5204.454    -0.335
   6   3p3/2  3/2  -2   3      -1.65927354         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.208
                                      (S)             0.209
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000177

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05764772     -2023733.777    -0.991
   7   1s1/2  1/2  -1   2    -392.05764172      2023733.769     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01344268      -180159.005    -0.998
   7   2s1/2  1/2  -1   3     -43.01371302       180157.484     0.998
                                                     -1.521     0.000

   7   2p3/2 -3/2  -2   9     -35.61746207       -30276.125    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753201       -10088.590    -0.333
   7   2p1/2 -1/2   1   5     -36.13789102       -53016.560     0.332
   7   2p3/2  1/2  -2   3     -35.61760196        10095.411     0.332
   7   2p1/2  1/2   1   3     -36.13782260        53010.002    -0.331
   7   2p3/2  3/2  -2   3     -35.61767193        30275.866     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95546617       -25417.121    -1.000
   7   3s1/2  1/2  -1   3      -3.95615802        25417.656     1.000
                                                      0.535    -0.000

   7   3p3/2 -3/2  -2  14      -2.03648752        -3606.319    -1.000
   7   3p3/2 -1/2  -2   4      -2.03670980        -1191.247    -0.343
   7   3p1/2 -1/2   1   5      -2.09851343        -6345.242     0.343
   7   3p3/2  1/2  -2   3      -2.03693369         1213.363     0.323
   7   3p1/2  1/2   1   3      -2.09828869         6322.992    -0.323
   7   3p3/2  3/2  -2   3      -2.03715923         3606.456     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.988
                                      (S)            -0.994
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000117

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22152036     -2312163.320    -0.990
   8   1s1/2  1/2  -1   2    -430.22154728      2312162.412     0.990
                                                     -0.908     0.000

   8   2s1/2 -1/2  -1   7     -48.06288599      -209126.309    -0.998
   8   2s1/2  1/2  -1   3     -48.06845771       209095.292     0.998
                                                    -31.017     0.000

   8   2p3/2 -3/2  -2   9     -40.11820974       -35189.570    -0.998
   8   2p3/2 -1/2  -2   4     -40.11965804       -11661.933    -0.339
   8   2p1/2 -1/2   1   5     -40.75471123       -61948.225     0.338
   8   2p3/2  1/2  -2   3     -40.12111282        11797.406     0.327
   8   2p1/2  1/2   1   3     -40.75328865        61818.070    -0.326
   8   2p3/2  3/2  -2   3     -40.12257417        35184.331     0.998
                                                      0.079     0.000

   8   3s1/2 -1/2  -1  11      -4.49698122       -29947.614    -1.000
   8   3s1/2  1/2  -1   3      -4.51004424        29961.101     1.000
                                                     13.488    -0.000

   8   3p3/2 -3/2  -2  14      -2.38940858        -4286.795    -1.000
   8   3p3/2 -1/2  -2   4      -2.39319883        -1275.352    -0.468
   8   3p1/2 -1/2   1   5      -2.47511656        -7724.541     0.467
   8   3p3/2  1/2  -2   4      -2.39737947         1678.607     0.175
   8   3p1/2  1/2   1   4      -2.47091648         7318.235    -0.175
   8   3p3/2  3/2  -2   3      -2.40210335         4289.846     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.357
                                      (S)           -18.437
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001192


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340963232
                  INT       -0.0340963232     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001652970
                  INT       -0.0001652970     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000059098
                  INT        0.0000059098     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120837445
                  INT       -0.0120837445     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015701033
                  INT       -0.0015701033     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000731333
                  INT       -0.0000731333     RAT   1.0000000000
 IT   3  charge   DNS        0.0100647966
                  INT        0.0100647966     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036215819
                  INT       -0.0036215819     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000598366
                  INT        0.0000598366     RAT   1.0000000000
 IT   4  charge   DNS        0.0164361332
                  INT        0.0164361332     RAT   1.0000000000
 IT   4  spin     DNS       -0.0031242288
                  INT       -0.0031242288     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000105359
                  INT       -0.0000105359     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338779074
                  INT       -0.0338779074     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002780996
                  INT       -0.0002780996     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000012158
                  INT        0.0000012158     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561396233
                  INT       -0.0561396233     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009227314
                  INT       -0.0009227314     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040073
                  INT        0.0000040073     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558304266
                  INT       -0.0558304266     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002983171
                  INT       -0.0002983171     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000874420
                  INT       -0.0000874420     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447109357
                  INT       -0.0447109357     RAT   1.0000000000
 IT   8  spin     DNS        0.0047273024
                  INT        0.0047273024     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004956344
                  INT       -0.0004956344     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030468
 <SCF>:     TOTDOSEF    27.3082986894  TOTDOSEFX   27.3082986894

 <CHRDNS>:  TOTNOS       9.0000030468  DQ           0.0000030468
 <CHRDNS>:  TOTDOS      27.3082986894  TOTDOSX     27.3082986894


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000305 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.70087140


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.32 s      0.00
  p    1.3730   1.5323    0.0254  -0.0008   0.00039 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0398   0.0008  -0.00089 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0087   0.0006  -0.00015  0.00001   -0.01
 sum   3.1762   2.9604    0.0759   0.0001  -0.00064 -0.00001    -1.34 v+c   -1.34
 E_band         1.28614338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0017  -0.0005  -0.00000  0.00000    -2.51 s      1.29
  p    2.3210   0.6544   -0.0051  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4912   2.6101   -0.7134  -0.0132   0.03903 -0.00024    -0.01 cor    1.28
  f    0.3589   0.0666    0.0082   0.0005  -0.00005  0.00002   -0.01
 sum  20.3000   3.8943   -0.7087  -0.0141   0.03891 -0.00026    -2.57 v+c   -1.29
 E_band         2.23382514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0018  -0.0008  -0.00000  0.00000    -4.39 s      4.03
  p    2.1377   0.7211    0.0044  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9644   3.5947   -0.2224  -0.0420   0.01094  0.00060     0.31 cor    4.00
  f    0.3474   0.0633    0.0080   0.0005  -0.00006  0.00001   -0.01
 sum  18.5741   4.9860   -0.2081  -0.0438   0.01091  0.00059    -4.11 v+c   -0.10
 E_band         2.88153174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0010  -0.00000  0.00000    -5.62 s      6.23
  p    2.0686   0.7644    0.0082  -0.0017   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6076   4.5968    0.2100  -0.0643  -0.00731  0.00055     0.48 cor    6.20
  f    0.3357   0.0605    0.0079   0.0005  -0.00006  0.00001   -0.01
 sum  16.1357   6.0629    0.2279  -0.0664  -0.00731  0.00054    -5.16 v+c    1.04
 E_band         3.50841019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0088   0.0003  -0.00000 -0.00000     0.96 s      0.03
  p    1.3056   1.5378    0.0243  -0.0003  -0.00036  0.00001     0.00 ns     0.00
  d    1.7636   0.3787   -0.0084  -0.0014   0.00086 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6086   3.0176    0.0249  -0.0019   0.00054 -0.00000     0.98 v+c    1.01
 E_band         1.25937217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0067  -0.0002  -0.00000  0.00000    -0.57 s      0.21
  p    1.6850   0.7343    0.0149  -0.0012  -0.00050  0.00001     0.02 ns    -0.00
  d   10.6790   2.5892    0.2474  -0.0020  -0.01200  0.00002     0.01 cor    0.21
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8839   3.9425    0.2697  -0.0038  -0.01247  0.00002    -0.54 v+c   -0.33
 E_band         2.15481675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0069   0.0000  -0.00000 -0.00000     0.38 s     -0.99
  p    1.6132   0.7912    0.0168  -0.0009  -0.00050  0.00000     0.01 ns     0.01
  d   15.8934   3.5849    0.4670   0.0115  -0.01734 -0.00045    -0.17 cor   -0.99
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0176   5.0325    0.4913   0.0103  -0.01781 -0.00045     0.23 v+c   -0.76
 E_band         2.79596089 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0071   0.0018  -0.00000 -0.00000    10.37 s    -18.44
  p    1.6057   0.8218    0.0153   0.0017  -0.00047 -0.00001    -0.04 ns     0.08
  d   21.6052   4.6091    0.9266   0.1872   0.05227 -0.00300    -1.95 cor  -18.36
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7160   6.1125    0.9497   0.1904   0.05184 -0.00301     8.38 v+c   -9.98
 E_band         3.44837437 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3083   9.0000             0.0167           -0.00056
 E_band         4.87959121 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960374573689821     
 <SCF>:   QEL    21.894309539753642     
 <SCF>:   QEL    22.985985965381129     
 <SCF>:   QEL    24.062944924652079     
 <SCF>:   QEL    13.017563833241285     
 <SCF>:   QEL    21.942452712729306     
 <SCF>:   QEL    23.032490472578466     
 <SCF>:   QEL    24.112463051086188     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00960   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00960   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11246   0.11246   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455866

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  3.6999D-05     B =  1.4306D-05
     rms-error for type  2:  V =  1.3879D-04     B =  7.1448D-05
     rms-error for type  3:  V =  8.1495D-05     B =  1.3557D-04
     rms-error for type  4:  V =  5.3158D-05     B =  3.2309D-04
     rms-error for type  5:  V =  1.4211D-04     B =  7.0740D-05
     rms-error for type  6:  V =  1.8209D-05     B =  6.7987D-05
     rms-error for type  7:  V =  9.2018D-05     B =  1.9271D-04
     rms-error for type  8:  V =  1.0245D-04     B =  3.4729D-04
     iter. 111     average:  V =  1.4211D-04     B =  3.4729D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.142E-03 0.347E-03 EF  0.70087 -0.00000 D  27.308 M   0.0167  -0.0006
     ETOT      -3090.30455866    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993529
          Al     1  13   2  p  3/2      -3.961209     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616491     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126775     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682662
          Ti     2  22   2  p  3/2     -31.259659     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364692     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681006
          Ti     2  22   3  p  3/2      -1.632926     6    18    core     -

          V      3  23   1  s  1/2    -392.027114     2     2    core     -
          V      3  23   2  s  1/2     -42.982343     2     4    core     -
          V      3  23   2  p  1/2     -36.106717
          V      3  23   2  p  3/2     -35.586424     6    10    core     -
          V      3  23   3  s  1/2      -3.929469     2    12    core     -
          V      3  23   3  p  1/2      -2.073433
          V      3  23   3  p  3/2      -2.012017     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202729     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048156     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736374
          Cr     4  24   2  p  3/2     -40.102782     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487758     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457527
          Cr     4  24   3  p  3/2      -2.380827     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771741     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650065     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295567     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393332     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707607
          Ti     6  22   3  p  3/2      -1.659324     6    18    core     -

          V      7  23   1  s  1/2    -392.057641     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137856
          V      7  23   2  p  3/2     -35.617566     6    10    core     -
          V      7  23   3  s  1/2      -3.955813     2    12    core     -
          V      7  23   3  p  1/2      -2.098400
          V      7  23   3  p  3/2      -2.036824     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221524     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065672     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753992
          Cr     8  24   2  p  3/2     -40.120391     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503517     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472553
          Cr     8  24   3  p  3/2      -2.395759     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635062      -345271.247    -0.997
   1   1s1/2  1/2  -1   2    -109.38633493       345271.260     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047819       -23336.130    -1.000
   1   2s1/2  1/2  -1   3      -6.75046114        23336.120     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121930        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121260        -1181.831    -0.333
   1   2p1/2 -1/2   1   5      -3.99352593        -6004.187     0.332
   1   2p3/2  1/2  -2   3      -3.96120590         1180.601     0.334
   1   2p1/2  1/2   1   3      -3.99353263         6005.416    -0.334
   1   2p3/2  3/2  -2   3      -3.96119920         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61649503     -1761355.783    -0.992
   2   1s1/2  1/2  -1   2    -355.61648782      1761355.823     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690906      -154129.514    -0.999
   2   2s1/2  1/2  -1   3     -38.12664019       154130.951     0.999
                                                      1.437    -0.000

   2   2p3/2 -3/2  -2  10     -31.25976685       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25969512        -8619.193    -0.332
   2   2p1/2 -1/2   1   5     -31.68262669       -45064.715     0.331
   2   2p3/2  1/2  -2   3     -31.25962342         8611.853     0.333
   2   2p1/2  1/2   1   3     -31.68269704        45071.809    -0.332
   2   2p3/2  3/2  -2   3     -31.25955174        25846.682     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36508675       -21218.396    -1.000
   2   3s1/2  1/2  -1   3      -3.36429785        21218.193     1.000
                                                     -0.203     0.000

   2   3p3/2 -3/2  -2  14      -1.63331587        -2965.661    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305293        -1002.378    -0.319
   2   3p1/2 -1/2   1   5      -1.68087844        -5172.022     0.319
   2   3p3/2  1/2  -2   3      -1.63279285          975.349     0.348
   2   3p1/2  1/2   1   3      -1.68113889         5199.098    -0.347
   2   3p3/2  3/2  -2   3      -1.63253555         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.274
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000630

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02711910     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.02710880      2023733.439     0.991
                                                      0.151    -0.000

   3   2s1/2 -1/2  -1   7     -42.98284690      -180155.413    -0.998
   3   2s1/2  1/2  -1   3     -42.98183827       180160.937     0.998
                                                      5.524    -0.000

   3   2p3/2 -3/2  -2   9     -35.58682193       -30275.692    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655633       -10105.021    -0.331
   3   2p1/2 -1/2   1   5     -36.10658768       -53001.091     0.330
   3   2p3/2  1/2  -2   3     -35.58629100        10079.143     0.334
   3   2p1/2  1/2   1   3     -36.10684754        53026.021    -0.333
   3   2p3/2  3/2  -2   3     -35.58602593        30276.626     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93078206       -25386.481    -1.000
   3   3s1/2  1/2  -1   3      -3.92815692        25384.784     1.000
                                                     -1.698     0.000

   3   3p3/2 -3/2  -2  14      -2.01330211        -3598.816    -1.000
   3   3p3/2 -1/2  -2   4      -2.01242103        -1244.477    -0.295
   3   3p1/2 -1/2   1   5      -2.07302749        -6275.954     0.295
   3   3p3/2  1/2  -2   4      -2.01156490         1159.763     0.370
   3   3p1/2  1/2   1   4      -2.07388613         6361.055    -0.369
   3   3p3/2  3/2  -2   3      -2.01073174         3598.418     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.955
                                      (S)             3.977
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000801

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20273842     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20271916      2312159.385     0.990
                                                      0.322    -0.000

   4   2s1/2 -1/2  -1   7     -48.04907553      -209104.013    -0.998
   4   2s1/2  1/2  -1   3     -48.04723619       209114.200     0.998
                                                     10.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10350401       -35185.650    -0.998
   4   2p3/2 -1/2  -2   3     -40.10302179       -11751.331    -0.331
   4   2p1/2 -1/2   1   5     -40.73613918       -61861.434     0.330
   4   2p3/2  1/2  -2   3     -40.10254028        11706.492     0.335
   4   2p1/2  1/2   1   3     -40.73661014        61904.527    -0.334
   4   2p3/2  3/2  -2   3     -40.10205949        35187.370     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48992125       -29940.961    -1.000
   4   3s1/2  1/2  -1   3      -4.48559484        29936.598     1.000
                                                     -4.363     0.000

   4   3p3/2 -3/2  -2  14      -2.38293095        -4284.596    -1.000
   4   3p3/2 -1/2  -2   4      -2.38147577        -1499.555    -0.283
   4   3p1/2 -1/2   1   5      -2.45687513        -7489.803     0.283
   4   3p3/2  1/2  -2   4      -2.38007491         1367.118     0.381
   4   3p1/2  1/2   1   4      -2.45828227         7623.219    -0.380
   4   3p3/2  3/2  -2   3      -2.37872272         4283.615     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.119
                                      (S)             6.146
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000521

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524737      -345275.741    -0.997
   5   1s1/2  1/2  -1   2    -109.41525158       345275.756     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174010       -23352.206    -1.000
   5   2s1/2  1/2  -1   2      -6.77174122        23352.225     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269907        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269929        -1182.478    -0.333
   5   2p1/2 -1/2   1   6      -4.01505730        -6011.280     0.333
   5   2p3/2  1/2  -2   3      -3.98269951         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505707         6011.235    -0.333
   5   2p3/2  3/2  -2   2      -3.98269973         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65007008     -1761353.628    -0.992
   6   1s1/2  1/2  -1   2    -355.65006051      1761353.670     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297209      -154128.653    -0.999
   6   2s1/2  1/2  -1   2     -38.16294312       154128.765     0.999
                                                      0.111    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558082       -25845.840    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557186        -8615.742    -0.333
   6   2p1/2 -1/2   1   5     -31.71855136       -45066.545     0.332
   6   2p3/2  1/2  -2   3     -31.29556290         8614.824     0.333
   6   2p1/2  1/2   1   3     -31.71856023        45067.446    -0.332
   6   2p3/2  3/2  -2   2     -31.29555394        25845.857     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337896       -21260.916    -1.000
   6   3s1/2  1/2  -1   3      -3.39328589        21260.969     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937347        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934056         -993.554    -0.331
   6   3p1/2 -1/2   1   5      -1.70759042        -5201.050     0.331
   6   3p3/2  1/2  -2   3      -1.65930770          990.146     0.335
   6   3p1/2  1/2   1   3      -1.70762315         5204.432    -0.335
   6   3p3/2  3/2  -2   3      -1.65927488         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.205
                                      (S)             0.207
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000175

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05764369     -2023733.771    -0.991
   7   1s1/2  1/2  -1   2    -392.05763776      2023733.763     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01344439      -180158.987    -0.998
   7   2s1/2  1/2  -1   3     -43.01371080       180157.488     0.998
                                                     -1.499     0.000

   7   2p3/2 -3/2  -2   9     -35.61746294       -30276.122    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753186       -10088.639    -0.333
   7   2p1/2 -1/2   1   5     -36.13788984       -53016.510     0.332
   7   2p3/2  1/2  -2   3     -35.61760079        10095.361     0.332
   7   2p1/2  1/2   1   3     -36.13782241        53010.047    -0.331
   7   2p3/2  3/2  -2   3     -35.61766974        30275.867     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95547216       -25417.127    -1.000
   7   3s1/2  1/2  -1   3      -3.95615392        25417.654     1.000
                                                      0.527    -0.000

   7   3p3/2 -3/2  -2  14      -2.03649329        -3606.321    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671235        -1191.404    -0.343
   7   3p1/2 -1/2   1   5      -2.09851262        -6345.085     0.343
   7   3p3/2  1/2  -2   3      -2.03693298         1213.197     0.324
   7   3p1/2  1/2   1   3      -2.09829116         6323.160    -0.323
   7   3p3/2  3/2  -2   3      -2.03715521         3606.455     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.974
                                      (S)            -0.979
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000116

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22151071     -2312163.300    -0.990
   8   1s1/2  1/2  -1   2    -430.22153731      2312162.403     0.990
                                                     -0.897     0.000

   8   2s1/2 -1/2  -1   7     -48.06292075      -209126.095    -0.998
   8   2s1/2  1/2  -1   3     -48.06842292       209095.465     0.998
                                                    -30.629     0.000

   8   2p3/2 -3/2  -2   9     -40.11823581       -35189.533    -0.998
   8   2p3/2 -1/2  -2   4     -40.11966612       -11662.760    -0.339
   8   2p1/2 -1/2   1   5     -40.75470094       -61947.422     0.338
   8   2p3/2  1/2  -2   3     -40.12110275        11796.542     0.327
   8   2p1/2  1/2   1   3     -40.75329611        61818.891    -0.326
   8   2p3/2  3/2  -2   3     -40.12254578        35184.359     0.998
                                                      0.078     0.000

   8   3s1/2 -1/2  -1  11      -4.49706677       -29947.703    -1.000
   8   3s1/2  1/2  -1   3      -4.50996665        29961.023     1.000
                                                     13.320    -0.000

   8   3p3/2 -3/2  -2  14      -2.38949158        -4286.815    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323960        -1276.758    -0.466
   8   3p1/2 -1/2   1   5      -2.47508314        -7723.118     0.466
   8   3p3/2  1/2  -2   4      -2.39736926         1674.876     0.177
   8   3p1/2  1/2   1   4      -2.47093429         7321.988    -0.177
   8   3p3/2  3/2  -2   3      -2.40202780         4289.828     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.128
                                      (S)           -18.207
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001177


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340971750
                  INT       -0.0340971750     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001632334
                  INT       -0.0001632334     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000058385
                  INT        0.0000058385     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120796407
                  INT       -0.0120796407     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015511060
                  INT       -0.0015511060     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000722151
                  INT       -0.0000722151     RAT   1.0000000000
 IT   3  charge   DNS        0.0100649049
                  INT        0.0100649049     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035766317
                  INT       -0.0035766317     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000590852
                  INT        0.0000590852     RAT   1.0000000000
 IT   4  charge   DNS        0.0164359386
                  INT        0.0164359386     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030852894
                  INT       -0.0030852894     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000103981
                  INT       -0.0000103981     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338781928
                  INT       -0.0338781928     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002746608
                  INT       -0.0002746608     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000012006
                  INT        0.0000012006     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561411847
                  INT       -0.0561411847     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009113142
                  INT       -0.0009113142     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000039524
                  INT        0.0000039524     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558338579
                  INT       -0.0558338579     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002948819
                  INT       -0.0002948819     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000863475
                  INT       -0.0000863475     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447238501
                  INT       -0.0447238501     RAT   1.0000000000
 IT   8  spin     DNS        0.0046683990
                  INT        0.0046683990     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004896375
                  INT       -0.0004896375     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000060552
 <SCF>:     TOTDOSEF    27.3078314860  TOTDOSEFX   27.3078314860

 <CHRDNS>:  TOTNOS       9.0000060552  DQ           0.0000060552
 <CHRDNS>:  TOTDOS      27.3078314860  TOTDOSX     27.3078314860


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000606 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.70087118


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.31 s      0.00
  p    1.3730   1.5323    0.0251  -0.0008   0.00039 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0393   0.0008  -0.00088 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0086   0.0005  -0.00014  0.00001   -0.01
 sum   3.1762   2.9604    0.0749   0.0001  -0.00064 -0.00001    -1.33 v+c   -1.32
 E_band         1.28614125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.48 s      1.27
  p    2.3208   0.6544   -0.0050  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4903   2.6101   -0.7045  -0.0130   0.03855 -0.00023    -0.01 cor    1.26
  f    0.3589   0.0666    0.0081   0.0005  -0.00005  0.00002   -0.01
 sum  20.2989   3.8943   -0.6998  -0.0139   0.03843 -0.00025    -2.54 v+c   -1.27
 E_band         2.23382421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.34 s      3.98
  p    2.1376   0.7211    0.0044  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9636   3.5947   -0.2195  -0.0415   0.01080  0.00060     0.31 cor    3.96
  f    0.3474   0.0633    0.0079   0.0005  -0.00006  0.00001   -0.01
 sum  18.5732   4.9860   -0.2054  -0.0432   0.01077  0.00058    -4.06 v+c   -0.10
 E_band         2.88152900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0010  -0.00000  0.00000    -5.55 s      6.15
  p    2.0685   0.7644    0.0081  -0.0017   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6071   4.5968    0.2073  -0.0634  -0.00721  0.00054     0.47 cor    6.12
  f    0.3357   0.0605    0.0078   0.0005  -0.00006  0.00001   -0.01
 sum  16.1351   6.0629    0.2250  -0.0656  -0.00721  0.00053    -5.09 v+c    1.03
 E_band         3.50840784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0087   0.0003  -0.00000 -0.00000     0.95 s      0.03
  p    1.3055   1.5378    0.0240  -0.0003  -0.00036  0.00001     0.00 ns     0.00
  d    1.7635   0.3787   -0.0083  -0.0014   0.00085 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6084   3.0176    0.0246  -0.0018   0.00054 -0.00000     0.97 v+c    1.00
 E_band         1.25937069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0066  -0.0002  -0.00000  0.00000    -0.56 s      0.21
  p    1.6850   0.7343    0.0147  -0.0012  -0.00049  0.00001     0.02 ns    -0.00
  d   10.6788   2.5892    0.2443  -0.0020  -0.01186  0.00002     0.01 cor    0.21
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8835   3.9425    0.2663  -0.0037  -0.01231  0.00002    -0.53 v+c   -0.33
 E_band         2.15481404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0068   0.0000  -0.00000 -0.00000     0.38 s     -0.98
  p    1.6131   0.7912    0.0166  -0.0009  -0.00049  0.00000     0.01 ns     0.01
  d   15.8931   3.5849    0.4612   0.0113  -0.01713 -0.00044    -0.16 cor   -0.97
  f    0.3107   0.0663    0.0006  -0.0004   0.00004 -0.00000    0.00
 sum  18.0172   5.0325    0.4852   0.0101  -0.01759 -0.00044     0.23 v+c   -0.75
 E_band         2.79595719 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0070   0.0017  -0.00000 -0.00000    10.24 s    -18.21
  p    1.6056   0.8218    0.0151   0.0017  -0.00046 -0.00001    -0.04 ns     0.08
  d   21.6063   4.6091    0.9153   0.1848   0.05161 -0.00296    -1.93 cor  -18.13
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7171   6.1125    0.9382   0.1880   0.05119 -0.00298     8.28 v+c   -9.85
 E_band         3.44838660 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3078   9.0000             0.0165           -0.00055
 E_band         4.87958936 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960373632566016     
 <SCF>:   QEL    21.894307629074913     
 <SCF>:   QEL    22.985984254960254     
 <SCF>:   QEL    24.062942406917916     
 <SCF>:   QEL    13.017563301043396     
 <SCF>:   QEL    21.942451049859109     
 <SCF>:   QEL    23.032488595326342     
 <SCF>:   QEL    24.112475860709608     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00960   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11248   0.11248  -0.00000    2   0.00960  -0.00673

     total energy       -3090.30455858

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  3.7950D-05     B =  1.4163D-05
     rms-error for type  2:  V =  1.5683D-04     B =  7.1821D-05
     rms-error for type  3:  V =  8.7603D-05     B =  1.3175D-04
     rms-error for type  4:  V =  5.2333D-05     B =  3.1926D-04
     rms-error for type  5:  V =  1.5215D-04     B =  6.9234D-05
     rms-error for type  6:  V =  2.5327D-05     B =  6.7109D-05
     rms-error for type  7:  V =  5.8537D-05     B =  1.9183D-04
     rms-error for type  8:  V =  2.3746D-05     B =  3.4455D-04
     iter. 112     average:  V =  1.5683D-04     B =  3.4455D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.157E-03 0.345E-03 EF  0.70087 -0.00000 D  27.308 M   0.0165  -0.0006
     ETOT      -3090.30455858    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750471     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616482     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126770     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682657
          Ti     2  22   2  p  3/2     -31.259654     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681004
          Ti     2  22   3  p  3/2      -1.632924     6    18    core     -

          V      3  23   1  s  1/2    -392.027106     2     2    core     -
          V      3  23   2  s  1/2     -42.982340     2     4    core     -
          V      3  23   2  p  1/2     -36.106715
          V      3  23   2  p  3/2     -35.586421     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073434
          V      3  23   3  p  3/2      -2.012018     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202716     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048152     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736369
          Cr     4  24   2  p  3/2     -40.102777     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771741     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650062     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295567     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393334     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707608
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057637     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137856
          V      7  23   2  p  3/2     -35.617566     6    10    core     -
          V      7  23   3  s  1/2      -3.955815     2    12    core     -
          V      7  23   3  p  1/2      -2.098402
          V      7  23   3  p  3/2      -2.036826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221520     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065679     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753998
          Cr     8  24   2  p  3/2     -40.120397     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503525     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472561
          Cr     8  24   3  p  3/2      -2.395768     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635059      -345271.246    -0.997
   1   1s1/2  1/2  -1   2    -109.38633535       345271.258     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047902       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75046246        23336.120     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96122008        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121357        -1181.813    -0.333
   1   2p1/2 -1/2   1   5      -3.99352709        -6004.204     0.332
   1   2p3/2  1/2  -2   3      -3.96120706         1180.619     0.334
   1   2p1/2  1/2   1   3      -3.99353360         6005.398    -0.334
   1   2p3/2  3/2  -2   3      -3.96120055         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61648526     -1761355.776    -0.992
   2   1s1/2  1/2  -1   2    -355.61647826      1761355.815     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690137      -154129.521    -0.999
   2   2s1/2  1/2  -1   3     -38.12663898       154130.924     0.999
                                                      1.403    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975923       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968924        -8619.103    -0.332
   2   2p1/2 -1/2   1   5     -31.68262248       -45064.797     0.331
   2   2p3/2  1/2  -2   3     -31.25961927         8611.941     0.333
   2   2p1/2  1/2   1   3     -31.68269113        45071.720    -0.332
   2   2p3/2  3/2  -2   3     -31.25954932        25846.677     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36507567       -21218.392    -1.000
   2   3s1/2  1/2  -1   3      -3.36430568        21218.194     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.63330487        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63304830        -1002.038    -0.319
   2   3p1/2 -1/2   1   5      -1.68087978        -5172.362     0.319
   2   3p3/2  1/2  -2   3      -1.63279446          975.658     0.347
   2   3p1/2  1/2   1   3      -1.68113399         5198.788    -0.347
   2   3p3/2  3/2  -2   3      -1.63254326         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.234
                                      (S)             1.243
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000615

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02711134     -2023733.283    -0.991
   3   1s1/2  1/2  -1   2    -392.02710134      2023733.430     0.991
                                                      0.147    -0.000

   3   2s1/2 -1/2  -1   7     -42.98283173      -180155.473    -0.998
   3   2s1/2  1/2  -1   3     -42.98184913       180160.855     0.998
                                                      5.382    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680888       -30275.701    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655015       -10104.684    -0.331
   3   2p1/2 -1/2   1   5     -36.10658820       -53001.410     0.330
   3   2p3/2  1/2  -2   3     -35.58629166        10079.475     0.334
   3   2p1/2  1/2   1   3     -36.10684135        53025.697    -0.333
   3   2p3/2  3/2  -2   3     -35.58603343        30276.612     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93074907       -25386.459    -1.000
   3   3s1/2  1/2  -1   3      -3.92819169        25384.805     1.000
                                                     -1.654     0.000

   3   3p3/2 -3/2  -2  14      -2.01326976        -3598.811    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241204        -1243.250    -0.296
   3   3p1/2 -1/2   1   5      -2.07303816        -6277.185     0.296
   3   3p3/2  1/2  -2   4      -2.01157798         1160.727     0.369
   3   3p1/2  1/2   1   4      -2.07387467         6360.087    -0.369
   3   3p3/2  3/2  -2   3      -2.01076574         3598.423     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.853
                                      (S)             3.874
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000780

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20272530     -2312159.054    -0.990
   4   1s1/2  1/2  -1   2    -430.20270657      2312159.366     0.990
                                                      0.313    -0.000

   4   2s1/2 -1/2  -1   7     -48.04904534      -209104.141    -0.998
   4   2s1/2  1/2  -1   3     -48.04725930       209114.033     0.998
                                                      9.892    -0.000

   4   2p3/2 -3/2  -2   9     -40.10347847       -35185.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301024       -11750.676    -0.331
   4   2p1/2 -1/2   1   5     -40.73614126       -61862.054     0.330
   4   2p3/2  1/2  -2   3     -40.10254268        11707.136     0.335
   4   2p1/2  1/2   1   3     -40.73659857        61903.900    -0.334
   4   2p3/2  3/2  -2   3     -40.10207579        35187.340     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48985983       -29940.897    -1.000
   4   3s1/2  1/2  -1   3      -4.48565880        29936.661     1.000
                                                     -4.237     0.000

   4   3p3/2 -3/2  -2  14      -2.38287112        -4284.582    -1.000
   4   3p3/2 -1/2  -2   4      -2.38145961        -1497.329    -0.285
   4   3p1/2 -1/2   1   5      -2.45689367        -7492.043     0.284
   4   3p3/2  1/2  -2   4      -2.38009925         1368.739     0.379
   4   3p1/2  1/2   1   4      -2.45826013         7621.584    -0.379
   4   3p3/2  3/2  -2   3      -2.37878485         4283.629     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.941
                                      (S)             5.968
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000506

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524821      -345275.740    -0.997
   5   1s1/2  1/2  -1   2    -109.41525232       345275.755     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174055       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77174165        23352.225     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269959        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269981        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01505782        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270003         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505759         6011.235    -0.333
   5   2p3/2  3/2  -2   2      -3.98270024         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65006647     -1761353.623    -0.992
   6   1s1/2  1/2  -1   2    -355.65005715      1761353.664     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297184      -154128.649    -0.999
   6   2s1/2  1/2  -1   2     -38.16294381       154128.757     0.999
                                                      0.107    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558023       -25845.839    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557155        -8615.727    -0.333
   6   2p1/2 -1/2   1   5     -31.71855131       -45066.557     0.332
   6   2p3/2  1/2  -2   3     -31.29556288         8614.838     0.333
   6   2p1/2  1/2   1   3     -31.71855990        45067.429    -0.332
   6   2p3/2  3/2  -2   2     -31.29555420        25845.856     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337876       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39328869        21260.970     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937314        -2975.523    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934128         -993.499    -0.331
   6   3p1/2 -1/2   1   5      -1.70759219        -5201.105     0.331
   6   3p3/2  1/2  -2   3      -1.65930947          990.200     0.335
   6   3p1/2  1/2   1   3      -1.70762388         5204.379    -0.335
   6   3p3/2  3/2  -2   3      -1.65927770         2975.546     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.199
                                      (S)             0.200
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05763971     -2023733.764    -0.991
   7   1s1/2  1/2  -1   2    -392.05763396      2023733.757     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344945      -180158.952    -0.998
   7   2s1/2  1/2  -1   3     -43.01370619       180157.508     0.998
                                                     -1.444     0.000

   7   2p3/2 -3/2  -2   9     -35.61746648       -30276.115    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753289       -10088.761    -0.333
   7   2p1/2 -1/2   1   5     -36.13788835       -53016.389     0.332
   7   2p3/2  1/2  -2   3     -35.61759932        10095.238     0.332
   7   2p1/2  1/2   1   3     -36.13782338        53010.161    -0.331
   7   2p3/2  3/2  -2   3     -35.61766576        30275.869     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95548624       -25417.137    -1.000
   7   3s1/2  1/2  -1   3      -3.95614320        25417.646     1.000
                                                      0.508    -0.000

   7   3p3/2 -3/2  -2  14      -2.03650695        -3606.323    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671809        -1191.788    -0.342
   7   3p1/2 -1/2   1   5      -2.09851008        -6344.699     0.342
   7   3p3/2  1/2  -2   3      -2.03693068         1212.787     0.324
   7   3p1/2  1/2   1   3      -2.09829670         6323.572    -0.324
   7   3p3/2  3/2  -2   3      -2.03714476         3606.453     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.938
                                      (S)            -0.943
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000111

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150678     -2312163.271    -0.990
   8   1s1/2  1/2  -1   2    -430.22153265      2312162.398     0.990
                                                     -0.872     0.000

   8   2s1/2 -1/2  -1   7     -48.06300356      -209125.652    -0.998
   8   2s1/2  1/2  -1   3     -48.06835456       209095.864     0.998
                                                    -29.788     0.000

   8   2p3/2 -3/2  -2   9     -40.11830095       -35189.456    -0.998
   8   2p3/2 -1/2  -2   4     -40.11969213       -11664.560    -0.338
   8   2p1/2 -1/2   1   5     -40.75468712       -61945.683     0.337
   8   2p3/2  1/2  -2   3     -40.12108929        11794.666     0.327
   8   2p1/2  1/2   1   3     -40.75332089        61820.684    -0.326
   8   2p3/2  3/2  -2   3     -40.12249250        35184.425     0.998
                                                      0.076     0.000

   8   3s1/2 -1/2  -1  11      -4.49725272       -29947.906    -1.000
   8   3s1/2  1/2  -1   3      -4.50979813        29960.859     1.000
                                                     12.954    -0.000

   8   3p3/2 -3/2  -2  14      -2.38967188        -4286.861    -1.000
   8   3p3/2 -1/2  -2   4      -2.39332773        -1279.854    -0.463
   8   3p1/2 -1/2   1   5      -2.47501095        -7719.989     0.463
   8   3p3/2  1/2  -2   4      -2.39734647         1666.824     0.182
   8   3p1/2  1/2   1   4      -2.47097355         7330.090    -0.181
   8   3p3/2  3/2  -2   3      -2.40186363         4289.791     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.630
                                      (S)           -17.706
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001146


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340989571
                  INT       -0.0340989571     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001587545
                  INT       -0.0001587545     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056821
                  INT        0.0000056821     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120708561
                  INT       -0.0120708561     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015101204
                  INT       -0.0015101204     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000701827
                  INT       -0.0000701827     RAT   1.0000000000
 IT   3  charge   DNS        0.0100653170
                  INT        0.0100653170     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034786114
                  INT       -0.0034786114     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000574530
                  INT        0.0000574530     RAT   1.0000000000
 IT   4  charge   DNS        0.0164358220
                  INT        0.0164358220     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030004050
                  INT       -0.0030004050     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000100663
                  INT       -0.0000100663     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338787739
                  INT       -0.0338787739     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002671769
                  INT       -0.0002671769     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011642
                  INT        0.0000011642     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561443533
                  INT       -0.0561443533     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008865099
                  INT       -0.0008865099     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038261
                  INT        0.0000038261     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558410193
                  INT       -0.0558410193     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002879428
                  INT       -0.0002879428     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000839146
                  INT       -0.0000839146     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447515882
                  INT       -0.0447515882     RAT   1.0000000000
 IT   8  spin     DNS        0.0045400349
                  INT        0.0045400349     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004765545
                  INT       -0.0004765545     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000091921
 <SCF>:     TOTDOSEF    27.3068295158  TOTDOSEFX   27.3068295158

 <CHRDNS>:  TOTNOS       9.0000091921  DQ           0.0000091921
 <CHRDNS>:  TOTDOS      27.3068295158  TOTDOSX     27.3068295158


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000919 els.
 E_F CORRECTION     -0.00000034
 NEW FERMI ENERGY    0.70087084


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0018  -0.0004  -0.00000  0.00000    -1.27 s      0.00
  p    1.3729   1.5323    0.0244  -0.0008   0.00038 -0.00002    -0.00 ns     0.00
  d    1.3438   0.3159    0.0383   0.0007  -0.00086 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0084   0.0005  -0.00014  0.00001   -0.01
 sum   3.1760   2.9604    0.0729   0.0001  -0.00062 -0.00001    -1.29 v+c   -1.28
 E_band         1.28613709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0004  -0.00000  0.00000    -2.42 s      1.24
  p    2.3206   0.6544   -0.0049  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4883   2.6101   -0.6849  -0.0127   0.03750 -0.00023    -0.01 cor    1.23
  f    0.3589   0.0666    0.0079   0.0005  -0.00005  0.00002   -0.01
 sum  20.2966   3.8943   -0.6803  -0.0135   0.03738 -0.00025    -2.47 v+c   -1.24
 E_band         2.23382408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.22 s      3.87
  p    2.1374   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9620   3.5947   -0.2131  -0.0404   0.01050  0.00058     0.30 cor    3.85
  f    0.3474   0.0633    0.0077   0.0004  -0.00006  0.00001   -0.01
 sum  18.5714   4.9860   -0.1994  -0.0421   0.01046  0.00056    -3.95 v+c   -0.09
 E_band         2.88152478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0009  -0.00000  0.00000    -5.39 s      5.97
  p    2.0683   0.7644    0.0079  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6060   4.5968    0.2013  -0.0616  -0.00699  0.00053     0.46 cor    5.94
  f    0.3357   0.0605    0.0075   0.0004  -0.00006  0.00001   -0.01
 sum  16.1338   6.0629    0.2186  -0.0637  -0.00698  0.00052    -4.95 v+c    0.99
 E_band         3.50840536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0084   0.0003  -0.00000 -0.00000     0.92 s      0.03
  p    1.3055   1.5378    0.0234  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7634   0.3787   -0.0081  -0.0014   0.00083 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0003   0.00004 -0.00000    0.00
 sum   3.6082   3.0176    0.0239  -0.0018   0.00052 -0.00000     0.94 v+c    0.97
 E_band         1.25936802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0064  -0.0002  -0.00000  0.00000    -0.55 s      0.20
  p    1.6848   0.7343    0.0143  -0.0011  -0.00048  0.00001     0.02 ns    -0.00
  d   10.6782   2.5892    0.2376  -0.0020  -0.01153  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8828   3.9424    0.2591  -0.0036  -0.01198  0.00002    -0.52 v+c   -0.32
 E_band         2.15480954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0066   0.0000  -0.00000 -0.00000     0.36 s     -0.94
  p    1.6130   0.7912    0.0161  -0.0008  -0.00048  0.00000     0.01 ns     0.00
  d   15.8925   3.5849    0.4484   0.0110  -0.01667 -0.00043    -0.16 cor   -0.94
  f    0.3107   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0164   5.0325    0.4717   0.0098  -0.01711 -0.00043     0.22 v+c   -0.72
 E_band         2.79595057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0068   0.0017  -0.00000 -0.00000     9.96 s    -17.71
  p    1.6055   0.8218    0.0147   0.0016  -0.00045 -0.00001    -0.04 ns     0.08
  d   21.6087   4.6091    0.8907   0.1798   0.05018 -0.00288    -1.87 cor  -17.63
  f    0.2983   0.0633    0.0007  -0.0003   0.00003 -0.00000   -0.00
 sum  23.7193   6.1125    0.9129   0.1828   0.04976 -0.00290     8.05 v+c   -9.58
 E_band         3.44840712 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3068   9.0000             0.0160           -0.00054
 E_band         4.87958642 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960371586191998     
 <SCF>:   QEL    21.894305797475045     
 <SCF>:   QEL    22.985982323443260     
 <SCF>:   QEL    24.062940409199310     
 <SCF>:   QEL    13.017562551973027     
 <SCF>:   QEL    21.942449284027035     
 <SCF>:   QEL    23.032486659702766     
 <SCF>:   QEL    24.112490848193659     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89431  -0.10569  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98598  -0.01402   0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00961  -0.00673
       8   721  24  24.11249   0.11249  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455840

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.4942D-05     B =  1.4139D-05
     rms-error for type  2:  V =  1.8462D-04     B =  7.7293D-05
     rms-error for type  3:  V =  9.5693D-05     B =  1.2222D-04
     rms-error for type  4:  V =  5.7152D-05     B =  3.1435D-04
     rms-error for type  5:  V =  1.6265D-04     B =  6.7826D-05
     rms-error for type  6:  V =  4.8824D-05     B =  6.6903D-05
     rms-error for type  7:  V =  3.3154D-05     B =  1.9184D-04
     rms-error for type  8:  V =  1.2229D-04     B =  3.3596D-04
     iter. 113     average:  V =  1.8462D-04     B =  3.3596D-04

     execution time for last iteration        13.410 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.185E-03 0.336E-03 EF  0.70087 -0.00000 D  27.307 M   0.0160  -0.0005
     ETOT      -3090.30455840    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750471     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616482     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126770     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682657
          Ti     2  22   2  p  3/2     -31.259654     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681004
          Ti     2  22   3  p  3/2      -1.632924     6    18    core     -

          V      3  23   1  s  1/2    -392.027106     2     2    core     -
          V      3  23   2  s  1/2     -42.982340     2     4    core     -
          V      3  23   2  p  1/2     -36.106715
          V      3  23   2  p  3/2     -35.586421     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073434
          V      3  23   3  p  3/2      -2.012018     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202716     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048152     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736369
          Cr     4  24   2  p  3/2     -40.102777     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771741     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650062     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295567     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393334     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707608
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057637     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137856
          V      7  23   2  p  3/2     -35.617566     6    10    core     -
          V      7  23   3  s  1/2      -3.955815     2    12    core     -
          V      7  23   3  p  1/2      -2.098402
          V      7  23   3  p  3/2      -2.036826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221520     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065679     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753998
          Cr     8  24   2  p  3/2     -40.120397     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503525     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472562
          Cr     8  24   3  p  3/2      -2.395768     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635060      -345271.246    -0.997
   1   1s1/2  1/2  -1   2    -109.38633536       345271.258     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047903       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75046248        23336.120     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96122009        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121358        -1181.813    -0.333
   1   2p1/2 -1/2   1   5      -3.99352710        -6004.205     0.332
   1   2p3/2  1/2  -2   3      -3.96120708         1180.619     0.334
   1   2p1/2  1/2   1   3      -3.99353361         6005.398    -0.334
   1   2p3/2  3/2  -2   3      -3.96120057         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61648521     -1761355.776    -0.992
   2   1s1/2  1/2  -1   2    -355.61647821      1761355.815     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690131      -154129.521    -0.999
   2   2s1/2  1/2  -1   3     -38.12663899       154130.924     0.999
                                                      1.402    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975917       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968920        -8619.102    -0.332
   2   2p1/2 -1/2   1   5     -31.68262246       -45064.798     0.331
   2   2p3/2  1/2  -2   3     -31.25961925         8611.942     0.333
   2   2p1/2  1/2   1   3     -31.68269109        45071.719    -0.332
   2   2p3/2  3/2  -2   3     -31.25954932        25846.677     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36507554       -21218.392    -1.000
   2   3s1/2  1/2  -1   3      -3.36430577        21218.194     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.63330475        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63304825        -1002.034    -0.319
   2   3p1/2 -1/2   1   5      -1.68087980        -5172.366     0.319
   2   3p3/2  1/2  -2   3      -1.63279448          975.662     0.347
   2   3p1/2  1/2   1   3      -1.68113393         5198.784    -0.347
   2   3p3/2  3/2  -2   3      -1.63254335         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.234
                                      (S)             1.243
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000615

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02711131     -2023733.283    -0.991
   3   1s1/2  1/2  -1   2    -392.02710131      2023733.430     0.991
                                                      0.147    -0.000

   3   2s1/2 -1/2  -1   7     -42.98283158      -180155.474    -0.998
   3   2s1/2  1/2  -1   3     -42.98184928       180160.854     0.998
                                                      5.380    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680876       -30275.701    -0.998
   3   2p3/2 -1/2  -2   3     -35.58655010       -10104.680    -0.331
   3   2p1/2 -1/2   1   5     -36.10658824       -53001.414     0.330
   3   2p3/2  1/2  -2   3     -35.58629170        10079.479     0.334
   3   2p1/2  1/2   1   3     -36.10684131        53025.693    -0.333
   3   2p3/2  3/2  -2   3     -35.58603355        30276.611     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93074868       -25386.459    -1.000
   3   3s1/2  1/2  -1   3      -3.92819210        25384.805     1.000
                                                     -1.654     0.000

   3   3p3/2 -3/2  -2  14      -2.01326938        -3598.811    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241193        -1243.236    -0.296
   3   3p1/2 -1/2   1   5      -2.07303829        -6277.200     0.296
   3   3p3/2  1/2  -2   4      -2.01157814         1160.738     0.369
   3   3p1/2  1/2   1   4      -2.07387453         6360.075    -0.369
   3   3p3/2  3/2  -2   3      -2.01076614         3598.424     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.852
                                      (S)             3.873
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000780

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20272525     -2312159.054    -0.990
   4   1s1/2  1/2  -1   2    -430.20270652      2312159.366     0.990
                                                      0.312    -0.000

   4   2s1/2 -1/2  -1   7     -48.04904502      -209104.143    -0.998
   4   2s1/2  1/2  -1   3     -48.04725962       209114.031     0.998
                                                      9.889    -0.000

   4   2p3/2 -3/2  -2   9     -40.10347821       -35185.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301015       -11750.668    -0.331
   4   2p1/2 -1/2   1   5     -40.73614133       -61862.062     0.330
   4   2p3/2  1/2  -2   3     -40.10254276        11707.144     0.335
   4   2p1/2  1/2   1   3     -40.73659848        61903.892    -0.334
   4   2p3/2  3/2  -2   3     -40.10207604        35187.340     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48985909       -29940.897    -1.000
   4   3s1/2  1/2  -1   3      -4.48565957        29936.662     1.000
                                                     -4.235     0.000

   4   3p3/2 -3/2  -2  14      -2.38287040        -4284.582    -1.000
   4   3p3/2 -1/2  -2   4      -2.38145941        -1497.302    -0.285
   4   3p1/2 -1/2   1   5      -2.45689390        -7492.070     0.284
   4   3p3/2  1/2  -2   4      -2.38009954         1368.759     0.379
   4   3p1/2  1/2   1   4      -2.45825987         7621.564    -0.379
   4   3p3/2  3/2  -2   3      -2.37878559         4283.629     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.939
                                      (S)             5.966
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000506

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524823      -345275.740    -0.997
   5   1s1/2  1/2  -1   2    -109.41525234       345275.755     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174056       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77174166        23352.225     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269961        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269982        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01505783        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270004         1182.519     0.333
   5   2p1/2  1/2   1   3      -4.01505760         6011.235    -0.333
   5   2p3/2  3/2  -2   2      -3.98270025         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65006646     -1761353.623    -0.992
   6   1s1/2  1/2  -1   2    -355.65005714      1761353.664     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297184      -154128.649    -0.999
   6   2s1/2  1/2  -1   2     -38.16294382       154128.756     0.999
                                                      0.107    -0.000

   6   2p3/2 -3/2  -2  10     -31.29558023       -25845.839    -0.998
   6   2p3/2 -1/2  -2   4     -31.29557156        -8615.727    -0.333
   6   2p1/2 -1/2   1   5     -31.71855131       -45066.557     0.332
   6   2p3/2  1/2  -2   3     -31.29556288         8614.838     0.333
   6   2p1/2  1/2   1   3     -31.71855991        45067.429    -0.332
   6   2p3/2  3/2  -2   2     -31.29555421        25845.856     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337876       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39328872        21260.970     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937313        -2975.523    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934129         -993.498    -0.331
   6   3p1/2 -1/2   1   5      -1.70759221        -5201.105     0.331
   6   3p3/2  1/2  -2   3      -1.65930949          990.201     0.335
   6   3p1/2  1/2   1   3      -1.70762388         5204.378    -0.335
   6   3p3/2  3/2  -2   3      -1.65927773         2975.546     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.199
                                      (S)             0.200
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05763970     -2023733.764    -0.991
   7   1s1/2  1/2  -1   2    -392.05763395      2023733.757     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344952      -180158.952    -0.998
   7   2s1/2  1/2  -1   3     -43.01370614       180157.508     0.998
                                                     -1.444     0.000

   7   2p3/2 -3/2  -2   9     -35.61746654       -30276.115    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753291       -10088.762    -0.333
   7   2p1/2 -1/2   1   5     -36.13788834       -53016.388     0.332
   7   2p3/2  1/2  -2   3     -35.61759931        10095.236     0.332
   7   2p1/2  1/2   1   3     -36.13782340        53010.163    -0.331
   7   2p3/2  3/2  -2   3     -35.61766572        30275.870     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95548641       -25417.138    -1.000
   7   3s1/2  1/2  -1   3      -3.95614306        25417.646     1.000
                                                      0.508    -0.000

   7   3p3/2 -3/2  -2  14      -2.03650712        -3606.323    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671816        -1191.793    -0.342
   7   3p1/2 -1/2   1   5      -2.09851005        -6344.694     0.342
   7   3p3/2  1/2  -2   3      -2.03693065         1212.782     0.324
   7   3p1/2  1/2   1   3      -2.09829676         6323.577    -0.324
   7   3p3/2  3/2  -2   3      -2.03714462         3606.453     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.938
                                      (S)            -0.943
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000111

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150686     -2312163.270    -0.990
   8   1s1/2  1/2  -1   2    -430.22153272      2312162.399     0.990
                                                     -0.872     0.000

   8   2s1/2 -1/2  -1   7     -48.06300459      -209125.647    -0.998
   8   2s1/2  1/2  -1   3     -48.06835380       209095.869     0.998
                                                    -29.778     0.000

   8   2p3/2 -3/2  -2   9     -40.11830178       -35189.456    -0.998
   8   2p3/2 -1/2  -2   4     -40.11969250       -11664.581    -0.338
   8   2p1/2 -1/2   1   5     -40.75468702       -61945.663     0.337
   8   2p3/2  1/2  -2   3     -40.12108919        11794.644     0.327
   8   2p1/2  1/2   1   3     -40.75332124        61820.706    -0.326
   8   2p3/2  3/2  -2   3     -40.12249193        35184.426     0.998
                                                      0.076     0.000

   8   3s1/2 -1/2  -1  11      -4.49725492       -29947.908    -1.000
   8   3s1/2  1/2  -1   3      -4.50979614        29960.857     1.000
                                                     12.949    -0.000

   8   3p3/2 -3/2  -2  14      -2.38967401        -4286.862    -1.000
   8   3p3/2 -1/2  -2   4      -2.39332876        -1279.891    -0.463
   8   3p1/2 -1/2   1   5      -2.47501009        -7719.952     0.463
   8   3p3/2  1/2  -2   4      -2.39734619         1666.729     0.182
   8   3p1/2  1/2   1   4      -2.47097402         7330.186    -0.182
   8   3p3/2  3/2  -2   3      -2.40186168         4289.791     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.624
                                      (S)           -17.700
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001146


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340988546
                  INT       -0.0340988546     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001587065
                  INT       -0.0001587065     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056800
                  INT        0.0000056800     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120712234
                  INT       -0.0120712234     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015095474
                  INT       -0.0015095474     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000701633
                  INT       -0.0000701633     RAT   1.0000000000
 IT   3  charge   DNS        0.0100654198
                  INT        0.0100654198     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034774254
                  INT       -0.0034774254     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000574331
                  INT        0.0000574331     RAT   1.0000000000
 IT   4  charge   DNS        0.0164362790
                  INT        0.0164362790     RAT   1.0000000000
 IT   4  spin     DNS       -0.0029994014
                  INT       -0.0029994014     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000100623
                  INT       -0.0000100623     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338787067
                  INT       -0.0338787067     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002670863
                  INT       -0.0002670863     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011636
                  INT        0.0000011636     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561440980
                  INT       -0.0561440980     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008862243
                  INT       -0.0008862243     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038263
                  INT        0.0000038263     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558406547
                  INT       -0.0558406547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002878899
                  INT       -0.0002878899     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000838813
                  INT       -0.0000838813     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447514094
                  INT       -0.0447514094     RAT   1.0000000000
 IT   8  spin     DNS        0.0045384430
                  INT        0.0045384430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004763895
                  INT       -0.0004763895     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002903
 <SCF>:     TOTDOSEF    27.3069237978  TOTDOSEFX   27.3069237978

 <CHRDNS>:  TOTNOS       9.0000002903  DQ           0.0000002903
 <CHRDNS>:  TOTDOS      27.3069237978  TOTDOSX     27.3069237978


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000029 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70087083


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0018  -0.0004  -0.00000  0.00000    -1.27 s      0.00
  p    1.3729   1.5323    0.0244  -0.0008   0.00038 -0.00002    -0.00 ns     0.00
  d    1.3438   0.3159    0.0382   0.0007  -0.00086 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0084   0.0005  -0.00014  0.00001   -0.01
 sum   3.1761   2.9604    0.0729   0.0001  -0.00062 -0.00001    -1.29 v+c   -1.28
 E_band         1.28613707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0004  -0.00000  0.00000    -2.41 s      1.24
  p    2.3206   0.6544   -0.0049  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4884   2.6101   -0.6847  -0.0127   0.03748 -0.00023    -0.01 cor    1.23
  f    0.3589   0.0666    0.0079   0.0005  -0.00005  0.00002   -0.01
 sum  20.2968   3.8943   -0.6801  -0.0135   0.03737 -0.00025    -2.47 v+c   -1.24
 E_band         2.23382386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.22 s      3.87
  p    2.1374   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9621   3.5947   -0.2130  -0.0404   0.01049  0.00058     0.30 cor    3.85
  f    0.3474   0.0633    0.0077   0.0004  -0.00006  0.00001   -0.01
 sum  18.5715   4.9860   -0.1993  -0.0421   0.01046  0.00056    -3.95 v+c   -0.09
 E_band         2.88152468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0009  -0.00000  0.00000    -5.39 s      5.97
  p    2.0683   0.7644    0.0079  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6061   4.5968    0.2013  -0.0616  -0.00698  0.00053     0.46 cor    5.94
  f    0.3357   0.0605    0.0075   0.0004  -0.00006  0.00001   -0.01
 sum  16.1339   6.0629    0.2185  -0.0637  -0.00698  0.00052    -4.94 v+c    0.99
 E_band         3.50840540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0084   0.0003  -0.00000 -0.00000     0.92 s      0.03
  p    1.3055   1.5378    0.0234  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7634   0.3787   -0.0081  -0.0014   0.00083 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0003   0.00004 -0.00000    0.00
 sum   3.6082   3.0176    0.0239  -0.0018   0.00052 -0.00000     0.94 v+c    0.97
 E_band         1.25936800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0064  -0.0002  -0.00000  0.00000    -0.55 s      0.20
  p    1.6848   0.7343    0.0143  -0.0011  -0.00048  0.00001     0.02 ns    -0.00
  d   10.6782   2.5892    0.2375  -0.0020  -0.01153  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8828   3.9424    0.2590  -0.0036  -0.01197  0.00002    -0.52 v+c   -0.32
 E_band         2.15480951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0066   0.0000  -0.00000 -0.00000     0.36 s     -0.94
  p    1.6130   0.7912    0.0161  -0.0008  -0.00048  0.00000     0.01 ns     0.00
  d   15.8925   3.5849    0.4482   0.0110  -0.01666 -0.00043    -0.16 cor   -0.94
  f    0.3107   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0164   5.0325    0.4716   0.0098  -0.01711 -0.00043     0.22 v+c   -0.72
 E_band         2.79595054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0068   0.0017  -0.00000 -0.00000     9.96 s    -17.70
  p    1.6055   0.8218    0.0147   0.0016  -0.00045 -0.00001    -0.04 ns     0.08
  d   21.6087   4.6091    0.8904   0.1797   0.05016 -0.00288    -1.87 cor  -17.62
  f    0.2983   0.0633    0.0007  -0.0003   0.00003 -0.00000   -0.00
 sum  23.7193   6.1125    0.9126   0.1828   0.04975 -0.00289     8.04 v+c   -9.58
 E_band         3.44840729 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3069   9.0000             0.0160           -0.00054
 E_band         4.87958641 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960371582489108     
 <SCF>:   QEL    21.894305460589948     
 <SCF>:   QEL    22.985982226150579     
 <SCF>:   QEL    24.062940485181958     
 <SCF>:   QEL    13.017562545335991     
 <SCF>:   QEL    21.942449292346303     
 <SCF>:   QEL    23.032486689325850     
 <SCF>:   QEL    24.112490869103805     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963   0.00000    1  -0.00961   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00961   0.00673
       3   721  23  22.98598  -0.01402   0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00961  -0.00673
       8   721  24  24.11249   0.11249  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455839

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.5145D-05     B =  1.4141D-05
     rms-error for type  2:  V =  1.8848D-04     B =  7.7401D-05
     rms-error for type  3:  V =  9.6623D-05     B =  1.2210D-04
     rms-error for type  4:  V =  5.6657D-05     B =  3.1431D-04
     rms-error for type  5:  V =  1.6271D-04     B =  6.7821D-05
     rms-error for type  6:  V =  4.8681D-05     B =  6.6913D-05
     rms-error for type  7:  V =  3.3557D-05     B =  1.9185D-04
     rms-error for type  8:  V =  1.2155D-04     B =  3.3584D-04
     iter. 114     average:  V =  1.8848D-04     B =  3.3584D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.188E-03 0.336E-03 EF  0.70087 -0.00000 D  27.307 M   0.0160  -0.0005
     ETOT      -3090.30455839    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993529
          Al     1  13   2  p  3/2      -3.961209     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616476     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126768     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682654
          Ti     2  22   2  p  3/2     -31.259652     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681005
          Ti     2  22   3  p  3/2      -1.632925     6    18    core     -

          V      3  23   1  s  1/2    -392.027100     2     2    core     -
          V      3  23   2  s  1/2     -42.982337     2     4    core     -
          V      3  23   2  p  1/2     -36.106711
          V      3  23   2  p  3/2     -35.586417     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073433
          V      3  23   3  p  3/2      -2.012017     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202705     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048147     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736363
          Cr     4  24   2  p  3/2     -40.102771     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380827     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650057     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393333     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707607
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057631     2     2    core     -
          V      7  23   2  s  1/2     -43.013575     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617563     6    10    core     -
          V      7  23   3  s  1/2      -3.955814     2    12    core     -
          V      7  23   3  p  1/2      -2.098401
          V      7  23   3  p  3/2      -2.036825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065668     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753986
          Cr     8  24   2  p  3/2     -40.120385     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503520     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472556
          Cr     8  24   3  p  3/2      -2.395763     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634907      -345271.244    -0.997
   1   1s1/2  1/2  -1   2    -109.38633356       345271.257     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047830       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75046144        23336.119     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121939        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121276        -1181.824    -0.333
   1   2p1/2 -1/2   1   5      -3.99352616        -6004.193     0.332
   1   2p3/2  1/2  -2   3      -3.96120614         1180.608     0.334
   1   2p1/2  1/2   1   3      -3.99353279         6005.408    -0.334
   1   2p3/2  3/2  -2   3      -3.96119951         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647998     -1761355.771    -0.992
   2   1s1/2  1/2  -1   2    -355.61647284      1761355.811     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690105      -154129.506    -0.999
   2   2s1/2  1/2  -1   3     -38.12663541       154130.926     0.999
                                                      1.420    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975822       -25846.436    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968735        -8619.148    -0.332
   2   2p1/2 -1/2   1   5     -31.68261970       -45064.751     0.331
   2   2p3/2  1/2  -2   3     -31.25961651         8611.895     0.333
   2   2p1/2  1/2   1   3     -31.68268921        45071.760    -0.332
   2   2p3/2  3/2  -2   3     -31.25954568        25846.677     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36508090       -21218.391    -1.000
   2   3s1/2  1/2  -1   3      -3.36430146        21218.190     1.000
                                                     -0.201     0.000

   2   3p3/2 -3/2  -2  14      -1.63331009        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305034        -1002.208    -0.319
   2   3p1/2 -1/2   1   5      -1.68087883        -5172.191     0.319
   2   3p3/2  1/2  -2   3      -1.63279339          975.504     0.347
   2   3p1/2  1/2   1   3      -1.68113615         5198.941    -0.347
   2   3p3/2  3/2  -2   3      -1.63253913         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.249
                                      (S)             1.258
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000623

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02710468     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.02709449      2023733.426     0.991
                                                      0.149    -0.000

   3   2s1/2 -1/2  -1   7     -42.98283522      -180155.428    -0.998
   3   2s1/2  1/2  -1   3     -42.98183880       180160.885     0.998
                                                      5.457    -0.000

   3   2p3/2 -3/2  -2   9     -35.58681053       -30275.693    -0.998
   3   2p3/2 -1/2  -2   3     -35.58654815       -10104.862    -0.331
   3   2p1/2 -1/2   1   5     -36.10658259       -53001.235     0.330
   3   2p3/2  1/2  -2   3     -35.58628603        10079.298     0.334
   3   2p1/2  1/2   1   3     -36.10683930        53025.864    -0.333
   3   2p3/2  3/2  -2   3     -35.58602416        30276.616     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93076651       -25386.467    -1.000
   3   3s1/2  1/2  -1   3      -3.92817316        25384.790     1.000
                                                     -1.677     0.000

   3   3p3/2 -3/2  -2  14      -2.01328689        -3598.813    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241677        -1243.901    -0.296
   3   3p1/2 -1/2   1   5      -2.07303243        -6276.530     0.296
   3   3p3/2  1/2  -2   4      -2.01157099         1160.215     0.369
   3   3p1/2  1/2   1   4      -2.07388069         6360.600    -0.369
   3   3p3/2  3/2  -2   3      -2.01074764         3598.420     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.907
                                      (S)             3.929
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000791

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20271404     -2312159.043    -0.990
   4   1s1/2  1/2  -1   2    -430.20269503      2312159.361     0.990
                                                      0.318    -0.000

   4   2s1/2 -1/2  -1   7     -48.04905471      -209104.046    -0.998
   4   2s1/2  1/2  -1   3     -48.04723913       209114.101     0.998
                                                     10.056    -0.000

   4   2p3/2 -3/2  -2   9     -40.10348394       -35185.654    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300795       -11751.037    -0.331
   4   2p1/2 -1/2   1   5     -40.73613131       -61861.701     0.330
   4   2p3/2  1/2  -2   3     -40.10253266        11706.777     0.335
   4   2p1/2  1/2   1   3     -40.73659618        61904.238    -0.334
   4   2p3/2  3/2  -2   3     -40.10205807        35187.351     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48989388       -29940.926    -1.000
   4   3s1/2  1/2  -1   3      -4.48562324        29936.620     1.000
                                                     -4.306     0.000

   4   3p3/2 -3/2  -2  14      -2.38290431        -4284.589    -1.000
   4   3p3/2 -1/2  -2   4      -2.38146856        -1498.564    -0.284
   4   3p1/2 -1/2   1   5      -2.45688330        -7490.798     0.284
   4   3p3/2  1/2  -2   4      -2.38008570         1367.838     0.380
   4   3p1/2  1/2   1   4      -2.45827235         7622.491    -0.380
   4   3p3/2  3/2  -2   3      -2.37875030         4283.620     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.040
                                      (S)             6.068
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000515

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524695      -345275.739    -0.997
   5   1s1/2  1/2  -1   2    -109.41525110       345275.754     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173940       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77174050        23352.226     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269851        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269872        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01505672        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98269893         1182.518     0.333
   5   2p1/2  1/2   1   3      -4.01505650         6011.236    -0.333
   5   2p3/2  3/2  -2   2      -3.98269914         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65006215     -1761353.619    -0.992
   6   1s1/2  1/2  -1   2    -355.65005268      1761353.660     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297053      -154128.643    -0.999
   6   2s1/2  1/2  -1   2     -38.16294176       154128.753     0.999
                                                      0.111    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557858       -25845.837    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556969        -8615.738    -0.333
   6   2p1/2 -1/2   1   5     -31.71854921       -45066.544     0.332
   6   2p3/2  1/2  -2   3     -31.29556080         8614.826     0.333
   6   2p1/2  1/2   1   3     -31.71855802        45067.438    -0.332
   6   2p3/2  3/2  -2   2     -31.29555191        25845.855     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337937       -21260.917    -1.000
   6   3s1/2  1/2  -1   3      -3.39328699        21260.970     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937378        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934113         -993.540    -0.331
   6   3p1/2 -1/2   1   5      -1.70759124        -5201.063     0.331
   6   3p3/2  1/2  -2   3      -1.65930852          990.159     0.335
   6   3p1/2  1/2   1   3      -1.70762373         5204.420    -0.335
   6   3p3/2  3/2  -2   3      -1.65927596         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.203
                                      (S)             0.205
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000173

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05763423     -2023733.760    -0.991
   7   1s1/2  1/2  -1   2    -392.05762839      2023733.753     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344432      -180158.961    -0.998
   7   2s1/2  1/2  -1   3     -43.01370628       180157.487     0.998
                                                     -1.474     0.000

   7   2p3/2 -3/2  -2   9     -35.61746160       -30276.116    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752936       -10088.694    -0.333
   7   2p1/2 -1/2   1   5     -36.13788613       -53016.450     0.332
   7   2p3/2  1/2  -2   3     -35.61759714        10095.303     0.332
   7   2p1/2  1/2   1   3     -36.13781984        53010.096    -0.331
   7   2p3/2  3/2  -2   3     -35.61766494        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95547876       -25417.131    -1.000
   7   3s1/2  1/2  -1   3      -3.95614909        25417.650     1.000
                                                      0.519    -0.000

   7   3p3/2 -3/2  -2  14      -2.03649967        -3606.322    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671508        -1191.581    -0.343
   7   3p1/2 -1/2   1   5      -2.09851153        -6344.907     0.342
   7   3p3/2  1/2  -2   3      -2.03693200         1213.008     0.324
   7   3p1/2  1/2   1   3      -2.09829379         6323.350    -0.324
   7   3p3/2  3/2  -2   3      -2.03715047         3606.454     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.957
                                      (S)            -0.962
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000113

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149047     -2312163.271    -0.990
   8   1s1/2  1/2  -1   2    -430.22151678      2312162.384     0.990
                                                     -0.886     0.000

   8   2s1/2 -1/2  -1   7     -48.06294901      -209125.882    -0.998
   8   2s1/2  1/2  -1   3     -48.06838714       209095.610     0.998
                                                    -30.273     0.000

   8   2p3/2 -3/2  -2   9     -40.11825521       -35189.495    -0.998
   8   2p3/2 -1/2  -2   4     -40.11966895       -11663.520    -0.339
   8   2p1/2 -1/2   1   5     -40.75468678       -61946.676     0.337
   8   2p3/2  1/2  -2   3     -40.12108886        11795.745     0.327
   8   2p1/2  1/2   1   3     -40.75329830        61819.641    -0.326
   8   2p3/2  3/2  -2   3     -40.12251502        35184.382     0.998
                                                      0.077     0.000

   8   3s1/2 -1/2  -1  11      -4.49714538       -29947.786    -1.000
   8   3s1/2  1/2  -1   3      -4.50989494        29960.951     1.000
                                                     13.165    -0.000

   8   3p3/2 -3/2  -2  14      -2.38956776        -4286.834    -1.000
   8   3p3/2 -1/2  -2   4      -2.39327675        -1278.064    -0.465
   8   3p1/2 -1/2   1   5      -2.47505214        -7721.797     0.464
   8   3p3/2  1/2  -2   4      -2.39735939         1671.452     0.179
   8   3p1/2  1/2   1   4      -2.47095054         7325.432    -0.179
   8   3p3/2  3/2  -2   3      -2.40195787         4289.812     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.916
                                      (S)           -17.994
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001164


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340978143
                  INT       -0.0340978143     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001613560
                  INT       -0.0001613560     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057719
                  INT        0.0000057719     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120765291
                  INT       -0.0120765291     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015330068
                  INT       -0.0015330068     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000714023
                  INT       -0.0000714023     RAT   1.0000000000
 IT   3  charge   DNS        0.0100652495
                  INT        0.0100652495     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035341652
                  INT       -0.0035341652     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000583523
                  INT        0.0000583523     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364299
                  INT        0.0164364299     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030488576
                  INT       -0.0030488576     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000102571
                  INT       -0.0000102571     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338783619
                  INT       -0.0338783619     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002714570
                  INT       -0.0002714570     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011842
                  INT        0.0000011842     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561422547
                  INT       -0.0561422547     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009008242
                  INT       -0.0009008242     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038891
                  INT        0.0000038891     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558364938
                  INT       -0.0558364938     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002924473
                  INT       -0.0002924473     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000852951
                  INT       -0.0000852951     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447355283
                  INT       -0.0447355283     RAT   1.0000000000
 IT   8  spin     DNS        0.0046128770
                  INT        0.0046128770     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004840576
                  INT       -0.0004840576     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977829
 <SCF>:     TOTDOSEF    27.3075195957  TOTDOSEFX   27.3075195957

 <CHRDNS>:  TOTNOS       8.9999977829  DQ          -0.0000022171
 <CHRDNS>:  TOTDOS      27.3075195957  TOTDOSX     27.3075195957


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000222 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70087092


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.29 s      0.00
  p    1.3730   1.5323    0.0248  -0.0008   0.00039 -0.00002    -0.00 ns     0.00
  d    1.3439   0.3159    0.0389   0.0008  -0.00087 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0085   0.0005  -0.00014  0.00001   -0.01
 sum   3.1761   2.9604    0.0740   0.0001  -0.00063 -0.00001    -1.31 v+c   -1.31
 E_band         1.28613926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.45 s      1.26
  p    2.3208   0.6544   -0.0050  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4896   2.6101   -0.6961  -0.0129   0.03810 -0.00023    -0.01 cor    1.25
  f    0.3589   0.0666    0.0080   0.0005  -0.00005  0.00002   -0.01
 sum  20.2981   3.8943   -0.6915  -0.0137   0.03798 -0.00025    -2.51 v+c   -1.26
 E_band         2.23382037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.28 s      3.93
  p    2.1375   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9631   3.5947   -0.2169  -0.0410   0.01069  0.00059     0.30 cor    3.91
  f    0.3474   0.0633    0.0079   0.0005  -0.00006  0.00001   -0.01
 sum  18.5726   4.9860   -0.2030  -0.0427   0.01065  0.00057    -4.01 v+c   -0.10
 E_band         2.88152724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0010  -0.00000  0.00000    -5.48 s      6.07
  p    2.0685   0.7644    0.0080  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6067   4.5968    0.2046  -0.0626  -0.00711  0.00054     0.46 cor    6.04
  f    0.3357   0.0605    0.0077   0.0004  -0.00006  0.00001   -0.01
 sum  16.1347   6.0629    0.2221  -0.0648  -0.00710  0.00052    -5.03 v+c    1.01
 E_band         3.50840814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0086   0.0003  -0.00000 -0.00000     0.93 s      0.03
  p    1.3055   1.5378    0.0237  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7635   0.3787   -0.0082  -0.0014   0.00084 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6084   3.0176    0.0243  -0.0018   0.00053 -0.00000     0.95 v+c    0.99
 E_band         1.25936930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0065  -0.0002  -0.00000  0.00000    -0.56 s      0.20
  p    1.6849   0.7343    0.0145  -0.0012  -0.00049  0.00001     0.02 ns    -0.00
  d   10.6785   2.5892    0.2413  -0.0020  -0.01171  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8832   3.9425    0.2631  -0.0037  -0.01217  0.00002    -0.53 v+c   -0.32
 E_band         2.15481233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0067   0.0000  -0.00000 -0.00000     0.37 s     -0.96
  p    1.6131   0.7912    0.0164  -0.0009  -0.00049  0.00000     0.01 ns     0.01
  d   15.8929   3.5849    0.4556   0.0112  -0.01693 -0.00044    -0.16 cor   -0.96
  f    0.3107   0.0663    0.0006  -0.0003   0.00004 -0.00000    0.00
 sum  18.0169   5.0325    0.4793   0.0100  -0.01738 -0.00043     0.22 v+c   -0.74
 E_band         2.79595488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0069   0.0017  -0.00000 -0.00000    10.12 s    -17.99
  p    1.6056   0.8218    0.0149   0.0017  -0.00046 -0.00001    -0.04 ns     0.08
  d   21.6073   4.6091    0.9047   0.1827   0.05100 -0.00293    -1.90 cor  -17.92
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7180   6.1125    0.9273   0.1858   0.05058 -0.00294     8.18 v+c   -9.74
 E_band         3.44838969 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3075   9.0000             0.0163           -0.00054
 E_band         4.87958716 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960373180190096     
 <SCF>:   QEL    21.894300918647271     
 <SCF>:   QEL    22.985984207235656     
 <SCF>:   QEL    24.062944874762955     
 <SCF>:   QEL    13.017563536487568     
 <SCF>:   QEL    21.942451483136356     
 <SCF>:   QEL    23.032489719577985     
 <SCF>:   QEL    24.112472950407874     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89430  -0.10570  -0.00000    1  -0.00960   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11247   0.11247  -0.00000    2   0.00960  -0.00673

     total energy       -3090.30455850

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  3.8830D-05     B =  1.3929D-05
     rms-error for type  2:  V =  2.4797D-04     B =  7.0519D-05
     rms-error for type  3:  V =  9.0213D-05     B =  1.3066D-04
     rms-error for type  4:  V =  4.4768D-05     B =  3.1620D-04
     rms-error for type  5:  V =  1.3285D-04     B =  6.7309D-05
     rms-error for type  6:  V =  1.4022D-05     B =  6.5396D-05
     rms-error for type  7:  V =  8.2490D-05     B =  1.9231D-04
     rms-error for type  8:  V =  5.1035D-05     B =  3.4164D-04
     iter. 115     average:  V =  2.4797D-04     B =  3.4164D-04

     execution time for last iteration        13.413 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.248E-03 0.342E-03 EF  0.70087  0.00000 D  27.308 M   0.0163  -0.0005
     ETOT      -3090.30455850    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616473     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126767     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682653
          Ti     2  22   2  p  3/2     -31.259650     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364691     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681004
          Ti     2  22   3  p  3/2      -1.632924     6    18    core     -

          V      3  23   1  s  1/2    -392.027097     2     2    core     -
          V      3  23   2  s  1/2     -42.982336     2     4    core     -
          V      3  23   2  p  1/2     -36.106710
          V      3  23   2  p  3/2     -35.586416     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073433
          V      3  23   3  p  3/2      -2.012017     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202700     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048146     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736361
          Cr     4  24   2  p  3/2     -40.102769     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650056     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393334     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707608
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057630     2     2    core     -
          V      7  23   2  s  1/2     -43.013575     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617563     6    10    core     -
          V      7  23   3  s  1/2      -3.955814     2    12    core     -
          V      7  23   3  p  1/2      -2.098402
          V      7  23   3  p  3/2      -2.036825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065669     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753987
          Cr     8  24   2  p  3/2     -40.120386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503522     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472558
          Cr     8  24   3  p  3/2      -2.395765     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634900      -345271.244    -0.997
   1   1s1/2  1/2  -1   2    -109.38633360       345271.256     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047851       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75046178        23336.119     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121959        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121301        -1181.819    -0.333
   1   2p1/2 -1/2   1   5      -3.99352645        -6004.198     0.332
   1   2p3/2  1/2  -2   3      -3.96120643         1180.613     0.334
   1   2p1/2  1/2   1   3      -3.99353303         6005.404    -0.334
   1   2p3/2  3/2  -2   3      -3.96119986         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647668     -1761355.769    -0.992
   2   1s1/2  1/2  -1   2    -355.61646959      1761355.808     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.12689869      -154129.507    -0.999
   2   2s1/2  1/2  -1   3     -38.12663459       154130.918     0.999
                                                      1.412    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975582       -25846.436    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968537        -8619.126    -0.332
   2   2p1/2 -1/2   1   5     -31.68261811       -45064.771     0.331
   2   2p3/2  1/2  -2   3     -31.25961494         8611.916     0.333
   2   2p1/2  1/2   1   3     -31.68268721        45071.739    -0.332
   2   2p3/2  3/2  -2   3     -31.25954453        25846.676     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36507803       -21218.390    -1.000
   2   3s1/2  1/2  -1   3      -3.36430310        21218.190     1.000
                                                     -0.200     0.000

   2   3p3/2 -3/2  -2  14      -1.63330725        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63304902        -1002.127    -0.319
   2   3p1/2 -1/2   1   5      -1.68087893        -5172.272     0.319
   2   3p3/2  1/2  -2   3      -1.63279355          975.577     0.347
   2   3p1/2  1/2   1   3      -1.68113476         5198.867    -0.347
   2   3p3/2  3/2  -2   3      -1.63254075         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.242
                                      (S)             1.251
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000619

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02710195     -2023733.275    -0.991
   3   1s1/2  1/2  -1   2    -392.02709184      2023733.423     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.98283128      -180155.441    -0.998
   3   2s1/2  1/2  -1   3     -42.98184089       180160.865     0.998
                                                      5.424    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680702       -30275.695    -0.998
   3   2p3/2 -1/2  -2   3     -35.58654623       -10104.784    -0.331
   3   2p1/2 -1/2   1   5     -36.10658222       -53001.309     0.330
   3   2p3/2  1/2  -2   3     -35.58628569        10079.375     0.334
   3   2p1/2  1/2   1   3     -36.10683738        53025.788    -0.333
   3   2p3/2  3/2  -2   3     -35.58602541        30276.613     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93075878       -25386.461    -1.000
   3   3s1/2  1/2  -1   3      -3.92818113        25384.794     1.000
                                                     -1.667     0.000

   3   3p3/2 -3/2  -2  14      -2.01327932        -3598.812    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241461        -1243.617    -0.296
   3   3p1/2 -1/2   1   5      -2.07303482        -6276.815     0.296
   3   3p3/2  1/2  -2   4      -2.01157395         1160.438     0.369
   3   3p1/2  1/2   1   4      -2.07387795         6360.375    -0.369
   3   3p3/2  3/2  -2   3      -2.01075544         3598.421     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.884
                                      (S)             3.905
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000786

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20270965     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20269076      2312159.355     0.990
                                                      0.315    -0.000

   4   2s1/2 -1/2  -1   7     -48.04904715      -209104.074    -0.998
   4   2s1/2  1/2  -1   3     -48.04724400       209114.061     0.998
                                                      9.987    -0.000

   4   2p3/2 -3/2  -2   9     -40.10347736       -35185.658    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300464       -11750.884    -0.331
   4   2p1/2 -1/2   1   5     -40.73613117       -61861.845     0.330
   4   2p3/2  1/2  -2   3     -40.10253261        11706.927     0.335
   4   2p1/2  1/2   1   3     -40.73659286        61904.091    -0.334
   4   2p3/2  3/2  -2   3     -40.10206126        35187.344     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987954       -29940.911    -1.000
   4   3s1/2  1/2  -1   3      -4.48563816        29936.635     1.000
                                                     -4.276     0.000

   4   3p3/2 -3/2  -2  14      -2.38289035        -4284.585    -1.000
   4   3p3/2 -1/2  -2   4      -2.38146479        -1498.044    -0.284
   4   3p1/2 -1/2   1   5      -2.45688763        -7491.321     0.284
   4   3p3/2  1/2  -2   4      -2.38009138         1368.216     0.380
   4   3p1/2  1/2   1   4      -2.45826719         7622.109    -0.380
   4   3p3/2  3/2  -2   3      -2.37876480         4283.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.999
                                      (S)             6.026
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000511

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524712      -345275.739    -0.997
   5   1s1/2  1/2  -1   2    -109.41525126       345275.754     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173947       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77174056        23352.226     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269860        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269881        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01505681        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98269902         1182.518     0.333
   5   2p1/2  1/2   1   3      -4.01505659         6011.236    -0.333
   5   2p3/2  3/2  -2   2      -3.98269923         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65006089     -1761353.617    -0.992
   6   1s1/2  1/2  -1   2    -355.65005149      1761353.658     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297034      -154128.641    -0.999
   6   2s1/2  1/2  -1   2     -38.16294186       154128.751     0.999
                                                      0.110    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557829       -25845.837    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556948        -8615.733    -0.333
   6   2p1/2 -1/2   1   5     -31.71854908       -45066.547     0.332
   6   2p3/2  1/2  -2   3     -31.29556068         8614.830     0.333
   6   2p1/2  1/2   1   3     -31.71855780        45067.433    -0.332
   6   2p3/2  3/2  -2   2     -31.29555187        25845.854     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337925       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39328776        21260.970     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937363        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934128         -993.524    -0.331
   6   3p1/2 -1/2   1   5      -1.70759170        -5201.079     0.331
   6   3p3/2  1/2  -2   3      -1.65930898          990.175     0.335
   6   3p1/2  1/2   1   3      -1.70762388         5204.404    -0.335
   6   3p3/2  3/2  -2   3      -1.65927672         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.201
                                      (S)             0.203
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000171

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05763279     -2023733.758    -0.991
   7   1s1/2  1/2  -1   2    -392.05762698      2023733.751     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344521      -180158.953    -0.998
   7   2s1/2  1/2  -1   3     -43.01370517       180157.490     0.998
                                                     -1.462     0.000

   7   2p3/2 -3/2  -2   9     -35.61746212       -30276.115    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752936       -10088.719    -0.333
   7   2p1/2 -1/2   1   5     -36.13788562       -53016.425     0.332
   7   2p3/2  1/2  -2   3     -35.61759663        10095.278     0.332
   7   2p1/2  1/2   1   3     -36.13781982        53010.119    -0.331
   7   2p3/2  3/2  -2   3     -35.61766391        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95548171       -25417.133    -1.000
   7   3s1/2  1/2  -1   3      -3.95614693        25417.648     1.000
                                                      0.515    -0.000

   7   3p3/2 -3/2  -2  14      -2.03650254        -3606.322    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671631        -1191.660    -0.343
   7   3p1/2 -1/2   1   5      -2.09851106        -6344.827     0.342
   7   3p3/2  1/2  -2   3      -2.03693157         1212.923     0.324
   7   3p1/2  1/2   1   3      -2.09829498         6323.435    -0.324
   7   3p3/2  3/2  -2   3      -2.03714837         3606.453     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.950
                                      (S)            -0.955
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000112

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148847     -2312163.262    -0.990
   8   1s1/2  1/2  -1   2    -430.22151461      2312162.382     0.990
                                                     -0.880     0.000

   8   2s1/2 -1/2  -1   7     -48.06296898      -209125.772    -0.998
   8   2s1/2  1/2  -1   3     -48.06836996       209095.706     0.998
                                                    -30.066     0.000

   8   2p3/2 -3/2  -2   9     -40.11827076       -35189.476    -0.998
   8   2p3/2 -1/2  -2   4     -40.11967488       -11663.962    -0.338
   8   2p1/2 -1/2   1   5     -40.75468293       -61946.248     0.337
   8   2p3/2  1/2  -2   3     -40.12108510        11795.284     0.327
   8   2p1/2  1/2   1   3     -40.75330392        61820.081    -0.326
   8   2p3/2  3/2  -2   3     -40.12250148        35184.398     0.998
                                                      0.077     0.000

   8   3s1/2 -1/2  -1  11      -4.49719102       -29947.835    -1.000
   8   3s1/2  1/2  -1   3      -4.50985350        29960.911     1.000
                                                     13.075    -0.000

   8   3p3/2 -3/2  -2  14      -2.38961201        -4286.845    -1.000
   8   3p3/2 -1/2  -2   4      -2.39329836        -1278.825    -0.464
   8   3p1/2 -1/2   1   5      -2.47503437        -7721.028     0.464
   8   3p3/2  1/2  -2   4      -2.39735374         1669.474     0.180
   8   3p1/2  1/2   1   4      -2.47096015         7327.422    -0.180
   8   3p3/2  3/2  -2   3      -2.40191750         4289.803     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.794
                                      (S)           -17.871
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001156


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340982998
                  INT       -0.0340982998     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001602460
                  INT       -0.0001602460     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057338
                  INT        0.0000057338     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120742796
                  INT       -0.0120742796     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015230993
                  INT       -0.0015230993     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000708948
                  INT       -0.0000708948     RAT   1.0000000000
 IT   3  charge   DNS        0.0100653106
                  INT        0.0100653106     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035104805
                  INT       -0.0035104805     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000579659
                  INT        0.0000579659     RAT   1.0000000000
 IT   4  charge   DNS        0.0164361936
                  INT        0.0164361936     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030282087
                  INT       -0.0030282087     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000101833
                  INT       -0.0000101833     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338785343
                  INT       -0.0338785343     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002696302
                  INT       -0.0002696302     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011764
                  INT        0.0000011764     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561431600
                  INT       -0.0561431600     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008947144
                  INT       -0.0008947144     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038636
                  INT        0.0000038636     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558384200
                  INT       -0.0558384200     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002904360
                  INT       -0.0002904360     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000847161
                  INT       -0.0000847161     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447424853
                  INT       -0.0447424853     RAT   1.0000000000
 IT   8  spin     DNS        0.0045818026
                  INT        0.0045818026     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004808622
                  INT       -0.0004808622     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000018432
 <SCF>:     TOTDOSEF    27.3072357450  TOTDOSEFX   27.3072357450

 <CHRDNS>:  TOTNOS       9.0000018432  DQ           0.0000018432
 <CHRDNS>:  TOTDOS      27.3072357450  TOTDOSX     27.3072357450


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000184 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.70087085


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.28 s      0.00
  p    1.3729   1.5323    0.0246  -0.0008   0.00038 -0.00002    -0.00 ns     0.00
  d    1.3438   0.3159    0.0386   0.0008  -0.00086 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0084   0.0005  -0.00014  0.00001   -0.01
 sum   3.1761   2.9604    0.0735   0.0001  -0.00062 -0.00001    -1.30 v+c   -1.30
 E_band         1.28613828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.44 s      1.25
  p    2.3207   0.6544   -0.0049  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4890   2.6101   -0.6913  -0.0128   0.03784 -0.00023    -0.01 cor    1.24
  f    0.3589   0.0666    0.0079   0.0005  -0.00005  0.00002   -0.01
 sum  20.2975   3.8943   -0.6867  -0.0137   0.03772 -0.00025    -2.49 v+c   -1.25
 E_band         2.23381894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.26 s      3.91
  p    2.1375   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9626   3.5947   -0.2153  -0.0408   0.01061  0.00058     0.30 cor    3.88
  f    0.3474   0.0633    0.0078   0.0005  -0.00006  0.00001   -0.01
 sum  18.5721   4.9860   -0.2015  -0.0425   0.01057  0.00057    -3.98 v+c   -0.10
 E_band         2.88152571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0009  -0.00000  0.00000    -5.44 s      6.03
  p    2.0684   0.7644    0.0080  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6064   4.5968    0.2033  -0.0622  -0.00706  0.00053     0.46 cor    6.00
  f    0.3357   0.0605    0.0076   0.0004  -0.00006  0.00001   -0.01
 sum  16.1343   6.0629    0.2206  -0.0643  -0.00705  0.00052    -4.99 v+c    1.00
 E_band         3.50840779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0085   0.0003  -0.00000 -0.00000     0.93 s      0.03
  p    1.3055   1.5378    0.0236  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7635   0.3787   -0.0081  -0.0014   0.00084 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6083   3.0176    0.0241  -0.0018   0.00052 -0.00000     0.95 v+c    0.98
 E_band         1.25936866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0065  -0.0002  -0.00000  0.00000    -0.55 s      0.20
  p    1.6849   0.7343    0.0144  -0.0011  -0.00049  0.00001     0.02 ns    -0.00
  d   10.6784   2.5892    0.2397  -0.0020  -0.01164  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8830   3.9425    0.2614  -0.0036  -0.01209  0.00002    -0.52 v+c   -0.32
 E_band         2.15481131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0067   0.0000  -0.00000 -0.00000     0.37 s     -0.96
  p    1.6130   0.7912    0.0163  -0.0009  -0.00048  0.00000     0.01 ns     0.00
  d   15.8927   3.5849    0.4525   0.0111  -0.01682 -0.00043    -0.16 cor   -0.95
  f    0.3107   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0167   5.0325    0.4761   0.0099  -0.01727 -0.00043     0.22 v+c   -0.73
 E_band         2.79595338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0069   0.0017  -0.00000 -0.00000    10.05 s    -17.87
  p    1.6055   0.8218    0.0148   0.0017  -0.00045 -0.00001    -0.04 ns     0.08
  d   21.6079   4.6091    0.8988   0.1814   0.05065 -0.00291    -1.89 cor  -17.79
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7186   6.1125    0.9212   0.1845   0.05023 -0.00292     8.12 v+c   -9.67
 E_band         3.44839481 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3072   9.0000             0.0162           -0.00054
 E_band         4.87958646 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960372798545869     
 <SCF>:   QEL    21.894297960631238     
 <SCF>:   QEL    22.985982779326410     
 <SCF>:   QEL    24.062944928078373     
 <SCF>:   QEL    13.017563366315935     
 <SCF>:   QEL    21.942451174822526     
 <SCF>:   QEL    23.032489406190560     
 <SCF>:   QEL    24.112476650000755     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89430  -0.10570   0.00000    1  -0.00960   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06294   0.06294   0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11248   0.11248   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455846

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.2166D-05     B =  1.3925D-05
     rms-error for type  2:  V =  2.8394D-04     B =  7.2185D-05
     rms-error for type  3:  V =  1.0196D-04     B =  1.2746D-04
     rms-error for type  4:  V =  4.4929D-05     B =  3.1446D-04
     rms-error for type  5:  V =  1.3617D-04     B =  6.6921D-05
     rms-error for type  6:  V =  1.7076D-05     B =  6.5508D-05
     rms-error for type  7:  V =  7.6893D-05     B =  1.9175D-04
     rms-error for type  8:  V =  2.9877D-05     B =  3.3998D-04
     iter. 116     average:  V =  2.8394D-04     B =  3.3998D-04

     execution time for last iteration        13.414 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.284E-03 0.340E-03 EF  0.70087 -0.00000 D  27.307 M   0.0162  -0.0005
     ETOT      -3090.30455846    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750470     2     4    core     -
          Al     1  13   2  p  1/2      -3.993530
          Al     1  13   2  p  3/2      -3.961210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616475     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126768     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682654
          Ti     2  22   2  p  3/2     -31.259652     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364692     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681005
          Ti     2  22   3  p  3/2      -1.632925     6    18    core     -

          V      3  23   1  s  1/2    -392.027098     2     2    core     -
          V      3  23   2  s  1/2     -42.982337     2     4    core     -
          V      3  23   2  p  1/2     -36.106710
          V      3  23   2  p  3/2     -35.586417     6    10    core     -
          V      3  23   3  s  1/2      -3.929470     2    12    core     -
          V      3  23   3  p  1/2      -2.073433
          V      3  23   3  p  3/2      -2.012018     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202702     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048146     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736362
          Cr     4  24   2  p  3/2     -40.102770     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487759     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457528
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650057     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393333     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707608
          Ti     6  22   3  p  3/2      -1.659325     6    18    core     -

          V      7  23   1  s  1/2    -392.057630     2     2    core     -
          V      7  23   2  s  1/2     -43.013575     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617563     6    10    core     -
          V      7  23   3  s  1/2      -3.955814     2    12    core     -
          V      7  23   3  p  1/2      -2.098401
          V      7  23   3  p  3/2      -2.036825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065669     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753987
          Cr     8  24   2  p  3/2     -40.120385     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503522     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472558
          Cr     8  24   3  p  3/2      -2.395764     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634902      -345271.244    -0.997
   1   1s1/2  1/2  -1   2    -109.38633363       345271.256     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047842       -23336.129    -1.000
   1   2s1/2  1/2  -1   3      -6.75046170        23336.119     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96121950        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121292        -1181.819    -0.333
   1   2p1/2 -1/2   1   5      -3.99352637        -6004.198     0.332
   1   2p3/2  1/2  -2   3      -3.96120635         1180.613     0.334
   1   2p1/2  1/2   1   3      -3.99353295         6005.404    -0.334
   1   2p3/2  3/2  -2   3      -3.96119978         3543.647     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61647874     -1761355.770    -0.992
   2   1s1/2  1/2  -1   2    -355.61647166      1761355.809     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.12690023      -154129.508    -0.999
   2   2s1/2  1/2  -1   3     -38.12663614       154130.919     0.999
                                                      1.411    -0.000

   2   2p3/2 -3/2  -2  10     -31.25975742       -25846.436    -0.998
   2   2p3/2 -1/2  -2   3     -31.25968697        -8619.126    -0.332
   2   2p1/2 -1/2   1   5     -31.68261972       -45064.771     0.331
   2   2p3/2  1/2  -2   3     -31.25961654         8611.917     0.333
   2   2p1/2  1/2   1   3     -31.68268882        45071.739    -0.332
   2   2p3/2  3/2  -2   3     -31.25954614        25846.676     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36507907       -21218.391    -1.000
   2   3s1/2  1/2  -1   3      -3.36430418        21218.191     1.000
                                                     -0.200     0.000

   2   3p3/2 -3/2  -2  14      -1.63330826        -2965.660    -1.000
   2   3p3/2 -1/2  -2   4      -1.63305004        -1002.126    -0.319
   2   3p1/2 -1/2   1   5      -1.68087997        -5172.273     0.319
   2   3p3/2  1/2  -2   3      -1.63279458          975.578     0.347
   2   3p1/2  1/2   1   3      -1.68113579         5198.867    -0.347
   2   3p3/2  3/2  -2   3      -1.63254180         2965.607     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.242
                                      (S)             1.251
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000619

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02710311     -2023733.276    -0.991
   3   1s1/2  1/2  -1   2    -392.02709301      2023733.424     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.98283190      -180155.442    -0.998
   3   2s1/2  1/2  -1   3     -42.98184151       180160.866     0.998
                                                      5.424    -0.000

   3   2p3/2 -3/2  -2   9     -35.58680770       -30275.695    -0.998
   3   2p3/2 -1/2  -2   3     -35.58654691       -10104.784    -0.331
   3   2p1/2 -1/2   1   5     -36.10658291       -53001.309     0.330
   3   2p3/2  1/2  -2   3     -35.58628638        10079.375     0.334
   3   2p1/2  1/2   1   3     -36.10683806        53025.789    -0.333
   3   2p3/2  3/2  -2   3     -35.58602610        30276.613     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93075899       -25386.462    -1.000
   3   3s1/2  1/2  -1   3      -3.92818134        25384.795     1.000
                                                     -1.667     0.000

   3   3p3/2 -3/2  -2  14      -2.01327952        -3598.812    -1.000
   3   3p3/2 -1/2  -2   4      -2.01241481        -1243.617    -0.296
   3   3p1/2 -1/2   1   5      -2.07303503        -6276.816     0.296
   3   3p3/2  1/2  -2   4      -2.01157415         1160.438     0.369
   3   3p1/2  1/2   1   4      -2.07387816         6360.376    -0.369
   3   3p3/2  3/2  -2   3      -2.01075565         3598.421     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.884
                                      (S)             3.905
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000786

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20271111     -2312159.041    -0.990
   4   1s1/2  1/2  -1   2    -430.20269223      2312159.357     0.990
                                                      0.315    -0.000

   4   2s1/2 -1/2  -1   7     -48.04904762      -209104.076    -0.998
   4   2s1/2  1/2  -1   3     -48.04724459       209114.063     0.998
                                                      9.986    -0.000

   4   2p3/2 -3/2  -2   9     -40.10347796       -35185.659    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300527       -11750.883    -0.331
   4   2p1/2 -1/2   1   5     -40.73613184       -61861.847     0.330
   4   2p3/2  1/2  -2   3     -40.10253327        11706.929     0.335
   4   2p1/2  1/2   1   3     -40.73659350        61904.090    -0.334
   4   2p3/2  3/2  -2   3     -40.10206195        35187.344     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987933       -29940.911    -1.000
   4   3s1/2  1/2  -1   3      -4.48563825        29936.635     1.000
                                                     -4.276     0.000

   4   3p3/2 -3/2  -2  14      -2.38289013        -4284.585    -1.000
   4   3p3/2 -1/2  -2   4      -2.38146468        -1498.039    -0.284
   4   3p1/2 -1/2   1   5      -2.45688761        -7491.326     0.284
   4   3p3/2  1/2  -2   4      -2.38009138         1368.220     0.380
   4   3p1/2  1/2   1   4      -2.45826707         7622.105    -0.380
   4   3p3/2  3/2  -2   3      -2.37876489         4283.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.998
                                      (S)             6.026
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000511

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524721      -345275.739    -0.997
   5   1s1/2  1/2  -1   2    -109.41525135       345275.754     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173957       -23352.207    -1.000
   5   2s1/2  1/2  -1   2      -6.77174067        23352.226     1.000
                                                      0.019    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269869        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269890        -1182.479    -0.333
   5   2p1/2 -1/2   1   6      -4.01505691        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98269911         1182.518     0.333
   5   2p1/2  1/2   1   3      -4.01505668         6011.236    -0.333
   5   2p3/2  3/2  -2   2      -3.98269933         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65006141     -1761353.618    -0.992
   6   1s1/2  1/2  -1   2    -355.65005201      1761353.659     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297043      -154128.642    -0.999
   6   2s1/2  1/2  -1   2     -38.16294201       154128.751     0.999
                                                      0.109    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557843       -25845.837    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556964        -8615.733    -0.333
   6   2p1/2 -1/2   1   5     -31.71854925       -45066.548     0.332
   6   2p3/2  1/2  -2   3     -31.29556085         8614.831     0.333
   6   2p1/2  1/2   1   3     -31.71855796        45067.433    -0.332
   6   2p3/2  3/2  -2   2     -31.29555205        25845.854     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337914       -21260.918    -1.000
   6   3s1/2  1/2  -1   3      -3.39328782        21260.970     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937352        -2975.522    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934123         -993.521    -0.331
   6   3p1/2 -1/2   1   5      -1.70759171        -5201.082     0.331
   6   3p3/2  1/2  -2   3      -1.65930899          990.178     0.335
   6   3p1/2  1/2   1   3      -1.70762383         5204.401    -0.335
   6   3p3/2  3/2  -2   3      -1.65927679         2975.546     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.201
                                      (S)             0.203
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000171

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05763335     -2023733.759    -0.991
   7   1s1/2  1/2  -1   2    -392.05762755      2023733.751     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01344525      -180158.954    -0.998
   7   2s1/2  1/2  -1   3     -43.01370536       180157.491     0.998
                                                     -1.463     0.000

   7   2p3/2 -3/2  -2   9     -35.61746223       -30276.115    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752951       -10088.718    -0.333
   7   2p1/2 -1/2   1   5     -36.13788580       -53016.427     0.332
   7   2p3/2  1/2  -2   3     -35.61759681        10095.280     0.332
   7   2p1/2  1/2   1   3     -36.13781997        53010.117    -0.331
   7   2p3/2  3/2  -2   3     -35.61766412        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95548143       -25417.133    -1.000
   7   3s1/2  1/2  -1   3      -3.95614701        25417.648     1.000
                                                      0.515    -0.000

   7   3p3/2 -3/2  -2  14      -2.03650226        -3606.322    -1.000
   7   3p3/2 -1/2  -2   4      -2.03671615        -1191.655    -0.343
   7   3p1/2 -1/2   1   5      -2.09851102        -6344.833     0.342
   7   3p3/2  1/2  -2   3      -2.03693153         1212.929     0.324
   7   3p1/2  1/2   1   3      -2.09829483         6323.429    -0.324
   7   3p3/2  3/2  -2   3      -2.03714844         3606.453     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.951
                                      (S)            -0.956
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000113

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148873     -2312163.264    -0.990
   8   1s1/2  1/2  -1   2    -430.22151486      2312162.384     0.990
                                                     -0.880     0.000

   8   2s1/2 -1/2  -1   7     -48.06296923      -209125.769    -0.998
   8   2s1/2  1/2  -1   3     -48.06836848       209095.713     0.998
                                                    -30.056     0.000

   8   2p3/2 -3/2  -2   9     -40.11827092       -35189.475    -0.998
   8   2p3/2 -1/2  -2   4     -40.11967459       -11663.983    -0.338
   8   2p1/2 -1/2   1   5     -40.75468219       -61946.229     0.337
   8   2p3/2  1/2  -2   3     -40.12108435        11795.263     0.327
   8   2p1/2  1/2   1   3     -40.75330363        61820.102    -0.326
   8   2p3/2  3/2  -2   3     -40.12250028        35184.399     0.998
                                                      0.077     0.000

   8   3s1/2 -1/2  -1  11      -4.49719236       -29947.836    -1.000
   8   3s1/2  1/2  -1   3      -4.50985078        29960.907     1.000
                                                     13.071    -0.000

   8   3p3/2 -3/2  -2  14      -2.38961333        -4286.845    -1.000
   8   3p3/2 -1/2  -2   4      -2.39329862        -1278.861    -0.464
   8   3p1/2 -1/2   1   5      -2.47503280        -7720.991     0.464
   8   3p3/2  1/2  -2   4      -2.39735274         1669.382     0.180
   8   3p1/2  1/2   1   4      -2.47095986         7327.514    -0.180
   8   3p3/2  3/2  -2   3      -2.40191488         4289.802     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.788
                                      (S)           -17.865
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001156


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0340982487
                  INT       -0.0340982487     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001601969
                  INT       -0.0001601969     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057321
                  INT        0.0000057321     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120736500
                  INT       -0.0120736500     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015227281
                  INT       -0.0015227281     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000708652
                  INT       -0.0000708652     RAT   1.0000000000
 IT   3  charge   DNS        0.0100657610
                  INT        0.0100657610     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035096333
                  INT       -0.0035096333     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000579570
                  INT        0.0000579570     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367188
                  INT        0.0164367188     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030273937
                  INT       -0.0030273937     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000101857
                  INT       -0.0000101857     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338784758
                  INT       -0.0338784758     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002695546
                  INT       -0.0002695546     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011767
                  INT        0.0000011767     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561429268
                  INT       -0.0561429268     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008944350
                  INT       -0.0008944350     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038687
                  INT        0.0000038687     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558382307
                  INT       -0.0558382307     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002901807
                  INT       -0.0002901807     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000846958
                  INT       -0.0000846958     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447429792
                  INT       -0.0447429792     RAT   1.0000000000
 IT   8  spin     DNS        0.0045805166
                  INT        0.0045805166     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004807189
                  INT       -0.0004807189     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999976534
 <SCF>:     TOTDOSEF    27.3071954077  TOTDOSEFX   27.3071954077

 <CHRDNS>:  TOTNOS       8.9999976534  DQ          -0.0000023466
 <CHRDNS>:  TOTDOS      27.3071954077  TOTDOSX     27.3071954077


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000235 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.70087093


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0019  -0.0004  -0.00000  0.00000    -1.28 s      0.00
  p    1.3729   1.5323    0.0246  -0.0008   0.00038 -0.00002    -0.00 ns     0.00
  d    1.3438   0.3159    0.0386   0.0008  -0.00086 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0084   0.0005  -0.00014  0.00001   -0.01
 sum   3.1761   2.9604    0.0735   0.0001  -0.00062 -0.00001    -1.30 v+c   -1.30
 E_band         1.28613851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0016  -0.0005  -0.00000  0.00000    -2.44 s      1.25
  p    2.3207   0.6544   -0.0049  -0.0009  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4891   2.6101   -0.6912  -0.0128   0.03783 -0.00023    -0.01 cor    1.24
  f    0.3589   0.0666    0.0079   0.0005  -0.00005  0.00002   -0.01
 sum  20.2976   3.8943   -0.6866  -0.0137   0.03771 -0.00025    -2.49 v+c   -1.25
 E_band         2.23383002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1246   0.6069    0.0017  -0.0008  -0.00000  0.00000    -4.26 s      3.91
  p    2.1375   0.7211    0.0043  -0.0014   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9627   3.5947   -0.2152  -0.0408   0.01060  0.00058     0.30 cor    3.88
  f    0.3474   0.0633    0.0078   0.0005  -0.00006  0.00001   -0.01
 sum  18.5722   4.9860   -0.2014  -0.0424   0.01057  0.00057    -3.98 v+c   -0.10
 E_band         2.88153053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0018  -0.0009  -0.00000  0.00000    -5.44 s      6.03
  p    2.0684   0.7644    0.0080  -0.0016   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6064   4.5968    0.2032  -0.0622  -0.00706  0.00053     0.46 cor    6.00
  f    0.3357   0.0605    0.0076   0.0004  -0.00006  0.00001   -0.01
 sum  16.1343   6.0629    0.2206  -0.0643  -0.00705  0.00052    -4.99 v+c    1.00
 E_band         3.50840968 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0085   0.0003  -0.00000 -0.00000     0.93 s      0.03
  p    1.3055   1.5378    0.0236  -0.0003  -0.00035  0.00001     0.00 ns     0.00
  d    1.7635   0.3787   -0.0081  -0.0014   0.00084 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0004   0.00004 -0.00000    0.00
 sum   3.6083   3.0176    0.0241  -0.0018   0.00052 -0.00000     0.95 v+c    0.98
 E_band         1.25936911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0065  -0.0002  -0.00000  0.00000    -0.55 s      0.20
  p    1.6849   0.7343    0.0144  -0.0011  -0.00049  0.00001     0.02 ns    -0.00
  d   10.6784   2.5892    0.2397  -0.0020  -0.01163  0.00002     0.01 cor    0.20
  f    0.3237   0.0693    0.0007  -0.0004   0.00004 -0.00000    0.00
 sum  12.8830   3.9425    0.2613  -0.0036  -0.01208  0.00002    -0.52 v+c   -0.32
 E_band         2.15481250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0067   0.0000  -0.00000 -0.00000     0.37 s     -0.96
  p    1.6130   0.7912    0.0163  -0.0009  -0.00048  0.00000     0.01 ns     0.00
  d   15.8927   3.5849    0.4525   0.0111  -0.01681 -0.00043    -0.16 cor   -0.95
  f    0.3107   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0167   5.0325    0.4760   0.0099  -0.01726 -0.00043     0.22 v+c   -0.73
 E_band         2.79595335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0069   0.0017  -0.00000 -0.00000    10.05 s    -17.87
  p    1.6055   0.8218    0.0148   0.0017  -0.00045 -0.00001    -0.04 ns     0.08
  d   21.6078   4.6091    0.8985   0.1814   0.05063 -0.00290    -1.89 cor  -17.79
  f    0.2983   0.0633    0.0007  -0.0003   0.00004 -0.00000   -0.00
 sum  23.7185   6.1125    0.9209   0.1845   0.05021 -0.00292     8.12 v+c   -9.67
 E_band         3.44838583 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3072   9.0000             0.0162           -0.00054
 E_band         4.87958711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960372769224612     
 <SCF>:   QEL    21.894316241097020     
 <SCF>:   QEL    22.985990304337971     
 <SCF>:   QEL    24.062947143503695     
 <SCF>:   QEL    13.017564085648750     
 <SCF>:   QEL    21.942452862568661     
 <SCF>:   QEL    23.032488980736623     
 <SCF>:   QEL    24.112460461575989     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963   0.00000    1  -0.00960   0.00673
       2   721  22  21.89432  -0.10568   0.00000    1  -0.00960   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00960   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00960  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00960  -0.00673
       7   721  23  23.03249   0.03249   0.00000    2   0.00960  -0.00673
       8   721  24  24.11246   0.11246  -0.00000    2   0.00960  -0.00673

     total energy       -3090.30455845

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  3.5007D-05     B =  1.3950D-05
     rms-error for type  2:  V =  9.9054D-05     B =  7.2626D-05
     rms-error for type  3:  V =  4.9705D-05     B =  1.2663D-04
     rms-error for type  4:  V =  4.0828D-05     B =  3.1417D-04
     rms-error for type  5:  V =  1.0073D-04     B =  6.7012D-05
     rms-error for type  6:  V =  4.3028D-05     B =  6.5734D-05
     rms-error for type  7:  V =  1.0328D-04     B =  1.9136D-04
     rms-error for type  8:  V =  1.9424D-04     B =  3.4002D-04
     iter. 117     average:  V =  1.9424D-04     B =  3.4002D-04

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.194E-03 0.340E-03 EF  0.70087  0.00000 D  27.307 M   0.0162  -0.0005
     ETOT      -3090.30455845    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750472     2     4    core     -
          Al     1  13   2  p  1/2      -3.993531
          Al     1  13   2  p  3/2      -3.961211     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616464     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126763     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682648
          Ti     2  22   2  p  3/2     -31.259646     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364689     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681002
          Ti     2  22   3  p  3/2      -1.632922     6    18    core     -

          V      3  23   1  s  1/2    -392.027091     2     2    core     -
          V      3  23   2  s  1/2     -42.982335     2     4    core     -
          V      3  23   2  p  1/2     -36.106708
          V      3  23   2  p  3/2     -35.586415     6    10    core     -
          V      3  23   3  s  1/2      -3.929472     2    12    core     -
          V      3  23   3  p  1/2      -2.073435
          V      3  23   3  p  3/2      -2.012019     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202689     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048143     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736358
          Cr     4  24   2  p  3/2     -40.102766     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487761     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457530
          Cr     4  24   3  p  3/2      -2.380829     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771741     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650054     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162957     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295566     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393335     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707610
          Ti     6  22   3  p  3/2      -1.659327     6    18    core     -

          V      7  23   1  s  1/2    -392.057627     2     2    core     -
          V      7  23   2  s  1/2     -43.013576     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617564     6    10    core     -
          V      7  23   3  s  1/2      -3.955817     2    12    core     -
          V      7  23   3  p  1/2      -2.098404
          V      7  23   3  p  3/2      -2.036828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065684     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754000
          Cr     8  24   2  p  3/2     -40.120399     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503536     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472571
          Cr     8  24   3  p  3/2      -2.395777     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634940      -345271.243    -0.997
   1   1s1/2  1/2  -1   2    -109.38633470       345271.255     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047970       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75046372        23336.119     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96122069        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121441        -1181.792    -0.333
   1   2p1/2 -1/2   1   5      -3.99352815        -6004.225     0.332
   1   2p3/2  1/2  -2   3      -3.96120813         1180.640     0.334
   1   2p1/2  1/2   1   3      -3.99353443         6005.376    -0.333
   1   2p3/2  3/2  -2   3      -3.96120186         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61646749     -1761355.763    -0.992
   2   1s1/2  1/2  -1   2    -355.61646075      1761355.801     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.12688955      -154129.525    -0.999
   2   2s1/2  1/2  -1   3     -38.12663558       154130.883     0.999
                                                      1.358    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974714       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967940        -8618.987    -0.332
   2   2p1/2 -1/2   1   5     -31.68261478       -45064.901     0.332
   2   2p3/2  1/2  -2   3     -31.25961167         8612.054     0.333
   2   2p1/2  1/2   1   3     -31.68268122        45071.601    -0.332
   2   2p3/2  3/2  -2   3     -31.25954397        25846.669     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36506148       -21218.386    -1.000
   2   3s1/2  1/2  -1   3      -3.36431613        21218.194     1.000
                                                     -0.191     0.000

   2   3p3/2 -3/2  -2  14      -1.63329082        -2965.659    -1.000
   2   3p3/2 -1/2  -2   4      -1.63304254        -1001.597    -0.319
   2   3p1/2 -1/2   1   5      -1.68088179        -5172.802     0.319
   2   3p3/2  1/2  -2   3      -1.63279681          976.061     0.347
   2   3p1/2  1/2   1   3      -1.68112787         5198.383    -0.347
   2   3p3/2  3/2  -2   3      -1.63255356         2965.608     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.195
                                      (S)             1.204
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000596

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02709552     -2023733.271    -0.991
   3   1s1/2  1/2  -1   2    -392.02708586      2023733.413     0.991
                                                      0.142    -0.000

   3   2s1/2 -1/2  -1   7     -42.98280973      -180155.544    -0.998
   3   2s1/2  1/2  -1   3     -42.98186062       180160.742     0.998
                                                      5.198    -0.000

   3   2p3/2 -3/2  -2   9     -35.58678922       -30275.712    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653931       -10104.251    -0.331
   3   2p1/2 -1/2   1   5     -36.10658596       -53001.817     0.330
   3   2p3/2  1/2  -2   3     -35.58628964        10079.901     0.334
   3   2p1/2  1/2   1   3     -36.10683048        53025.276    -0.333
   3   2p3/2  3/2  -2   3     -35.58604020        30276.591     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93070667       -25386.428    -1.000
   3   3s1/2  1/2  -1   3      -3.92823645        25384.830     1.000
                                                     -1.598     0.000

   3   3p3/2 -3/2  -2  14      -2.01322820        -3598.804    -1.000
   3   3p3/2 -1/2  -2   4      -2.01240048        -1241.678    -0.297
   3   3p1/2 -1/2   1   5      -2.07305197        -6278.763     0.297
   3   3p3/2  1/2  -2   4      -2.01159481         1161.971     0.368
   3   3p1/2  1/2   1   4      -2.07386001         6358.835    -0.367
   3   3p3/2  3/2  -2   3      -2.01080952         3598.430     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.722
                                      (S)             3.742
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000753

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20269814     -2312159.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20268009      2312159.335     0.990
                                                      0.301    -0.000

   4   2s1/2 -1/2  -1   7     -48.04900277      -209104.290    -0.998
   4   2s1/2  1/2  -1   3     -48.04728418       209113.808     0.998
                                                      9.518    -0.000

   4   2p3/2 -3/2  -2   9     -40.10344104       -35185.693    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299051       -11749.846    -0.331
   4   2p1/2 -1/2   1   5     -40.73613871       -61862.834     0.330
   4   2p3/2  1/2  -2   3     -40.10254060        11707.950     0.335
   4   2p1/2  1/2   1   3     -40.73657876        61903.100    -0.333
   4   2p3/2  3/2  -2   3     -40.10209131        35187.300     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.48978203       -29940.813    -1.000
   4   3s1/2  1/2  -1   3      -4.48573958        29936.737     1.000
                                                     -4.076     0.000

   4   3p3/2 -3/2  -2  14      -2.38279537        -4284.563    -1.000
   4   3p3/2 -1/2  -2   4      -2.38143896        -1494.527    -0.286
   4   3p1/2 -1/2   1   5      -2.45691715        -7494.862     0.286
   4   3p3/2  1/2  -2   4      -2.38012981         1370.802     0.378
   4   3p1/2  1/2   1   4      -2.45823216         7619.502    -0.377
   4   3p3/2  3/2  -2   3      -2.37886332         4283.646     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.717
                                      (S)             5.743
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000487

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524879      -345275.739    -0.997
   5   1s1/2  1/2  -1   2    -109.41525274       345275.753     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174064       -23352.208    -1.000
   5   2s1/2  1/2  -1   2      -6.77174169        23352.226     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269983        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270003        -1182.480    -0.333
   5   2p1/2 -1/2   1   6      -4.01505803        -6011.278     0.333
   5   2p3/2  1/2  -2   3      -3.98270023         1182.517     0.333
   5   2p1/2  1/2   1   3      -4.01505781         6011.237    -0.333
   5   2p3/2  3/2  -2   2      -3.98270043         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65005813     -1761353.613    -0.992
   6   1s1/2  1/2  -1   2    -355.65004913      1761353.652     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297055      -154128.638    -0.999
   6   2s1/2  1/2  -1   2     -38.16294348       154128.742     0.999
                                                      0.104    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557821       -25845.836    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556983        -8615.711    -0.333
   6   2p1/2 -1/2   1   5     -31.71854982       -45066.567     0.332
   6   2p3/2  1/2  -2   3     -31.29556145         8614.852     0.333
   6   2p1/2  1/2   1   3     -31.71855812        45067.409    -0.332
   6   2p3/2  3/2  -2   2     -31.29555307        25845.852     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337888       -21260.920    -1.000
   6   3s1/2  1/2  -1   3      -3.39329190        21260.970     1.000
                                                      0.050    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937308        -2975.523    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934232         -993.442    -0.332
   6   3p1/2 -1/2   1   5      -1.70759432        -5201.162     0.331
   6   3p3/2  1/2  -2   3      -1.65931160          990.257     0.335
   6   3p1/2  1/2   1   3      -1.70762491         5204.323    -0.335
   6   3p3/2  3/2  -2   3      -1.65928092         2975.546     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.192
                                      (S)             0.193
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000163

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05762993     -2023733.752    -0.991
   7   1s1/2  1/2  -1   2    -392.05762439      2023733.745     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01345429      -180158.901    -0.998
   7   2s1/2  1/2  -1   3     -43.01369841       180157.528     0.998
                                                     -1.374     0.000

   7   2p3/2 -3/2  -2   9     -35.61746903       -30276.106    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753216       -10088.919    -0.333
   7   2p1/2 -1/2   1   5     -36.13788431       -53016.230     0.332
   7   2p3/2  1/2  -2   3     -35.61759531        10095.077     0.332
   7   2p1/2  1/2   1   3     -36.13782254        53010.309    -0.331
   7   2p3/2  3/2  -2   3     -35.61765848        30275.872     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95550449       -25417.150    -1.000
   7   3s1/2  1/2  -1   3      -3.95612905        25417.634     1.000
                                                      0.484    -0.000

   7   3p3/2 -3/2  -2  14      -2.03652469        -3606.327    -1.000
   7   3p3/2 -1/2  -2   4      -2.03672546        -1192.292    -0.342
   7   3p1/2 -1/2   1   5      -2.09850665        -6344.192     0.342
   7   3p3/2  1/2  -2   3      -2.03692754         1212.253     0.324
   7   3p1/2  1/2   1   3      -2.09830380         6324.109    -0.324
   7   3p3/2  3/2  -2   3      -2.03713097         3606.450     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.892
                                      (S)            -0.896
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149150     -2312163.225    -0.990
   8   1s1/2  1/2  -1   2    -430.22151648      2312162.383     0.990
                                                     -0.842     0.000

   8   2s1/2 -1/2  -1   7     -48.06310185      -209125.092    -0.998
   8   2s1/2  1/2  -1   3     -48.06826605       209096.344     0.998
                                                    -28.748     0.000

   8   2p3/2 -3/2  -2   9     -40.11837665       -35189.359    -0.998
   8   2p3/2 -1/2  -2   4     -40.11971947       -11666.784    -0.338
   8   2p1/2 -1/2   1   5     -40.75466522       -61943.528     0.337
   8   2p3/2  1/2  -2   3     -40.12106786        11792.349     0.327
   8   2p1/2  1/2   1   3     -40.75334667        61822.893    -0.326
   8   2p3/2  3/2  -2   3     -40.12242189        35184.504     0.998
                                                      0.073     0.000

   8   3s1/2 -1/2  -1  11      -4.49748195       -29948.154    -1.000
   8   3s1/2  1/2  -1   3      -4.50958928        29960.656     1.000
                                                     12.502    -0.000

   8   3p3/2 -3/2  -2  14      -2.38989411        -4286.917    -1.000
   8   3p3/2 -1/2  -2   4      -2.39343525        -1283.761    -0.459
   8   3p1/2 -1/2   1   5      -2.47492191        -7716.042     0.458
   8   3p3/2  1/2  -2   4      -2.39731661         1656.973     0.187
   8   3p1/2  1/2   1   4      -2.47102254         7340.002    -0.187
   8   3p3/2  3/2  -2   3      -2.40166011         4289.745     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.014
                                      (S)           -17.088
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001107


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341011260
                  INT       -0.0341011260     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001532358
                  INT       -0.0001532358     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054877
                  INT        0.0000054877     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120600736
                  INT       -0.0120600736     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014587686
                  INT       -0.0014587686     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000677058
                  INT       -0.0000677058     RAT   1.0000000000
 IT   3  charge   DNS        0.0100659592
                  INT        0.0100659592     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033563079
                  INT       -0.0033563079     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000553921
                  INT        0.0000553921     RAT   1.0000000000
 IT   4  charge   DNS        0.0164357184
                  INT        0.0164357184     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028948839
                  INT       -0.0028948839     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000096448
                  INT       -0.0000096448     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338794799
                  INT       -0.0338794799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002578844
                  INT       -0.0002578844     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000011168
                  INT        0.0000011168     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561481917
                  INT       -0.0561481917     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008558518
                  INT       -0.0008558518     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036547
                  INT        0.0000036547     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558497364
                  INT       -0.0558497364     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002800202
                  INT       -0.0002800202     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000808718
                  INT       -0.0000808718     RAT   1.0000000000
 IT   8  charge   DNS       -0.0447854537
                  INT       -0.0447854537     RAT   1.0000000000
 IT   8  spin     DNS        0.0043801063
                  INT        0.0043801063     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004603025
                  INT       -0.0004603025     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000151892
 <SCF>:     TOTDOSEF    27.3055774774  TOTDOSEFX   27.3055774774

 <CHRDNS>:  TOTNOS       9.0000151892  DQ           0.0000151892
 <CHRDNS>:  TOTDOS      27.3055774774  TOTDOSX     27.3055774774


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001519 els.
 E_F CORRECTION     -0.00000056
 NEW FERMI ENERGY    0.70087038


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0018  -0.0004  -0.00000  0.00000    -1.23 s      0.00
  p    1.3728   1.5323    0.0236  -0.0008   0.00037 -0.00001    -0.00 ns     0.00
  d    1.3438   0.3159    0.0369   0.0007  -0.00083 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0081   0.0005  -0.00014  0.00001   -0.01
 sum   3.1759   2.9604    0.0703   0.0001  -0.00060 -0.00001    -1.24 v+c   -1.24
 E_band         1.28613189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0015  -0.0004  -0.00000  0.00000    -2.33 s      1.20
  p    2.3203   0.6544   -0.0047  -0.0008  -0.00007 -0.00004    -0.04 ns    -0.01
  d   17.4859   2.6101   -0.6606  -0.0123   0.03619 -0.00022    -0.01 cor    1.19
  f    0.3589   0.0666    0.0076   0.0004  -0.00005  0.00001   -0.01
 sum  20.2939   3.8943   -0.6561  -0.0131   0.03607 -0.00024    -2.39 v+c   -1.19
 E_band         2.23382496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6069    0.0016  -0.0007  -0.00000  0.00000    -4.08 s      3.74
  p    2.1371   0.7211    0.0041  -0.0013   0.00003 -0.00003    -0.02 ns    -0.02
  d   15.9600   3.5947   -0.2052  -0.0390   0.01013  0.00056     0.29 cor    3.72
  f    0.3474   0.0633    0.0075   0.0004  -0.00006  0.00001   -0.01
 sum  18.5691   4.9860   -0.1920  -0.0406   0.01010  0.00054    -3.81 v+c   -0.09
 E_band         2.88152167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0017  -0.0009  -0.00000  0.00000    -5.19 s      5.74
  p    2.0681   0.7643    0.0076  -0.0015   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6046   4.5968    0.1938  -0.0593  -0.00669  0.00051     0.44 cor    5.72
  f    0.3357   0.0605    0.0073   0.0004  -0.00005  0.00001   -0.01
 sum  16.1322   6.0629    0.2105  -0.0614  -0.00669  0.00050    -4.76 v+c    0.95
 E_band         3.50840403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0081   0.0002  -0.00000 -0.00000     0.89 s      0.03
  p    1.3054   1.5378    0.0226  -0.0003  -0.00033  0.00001     0.00 ns     0.00
  d    1.7632   0.3787   -0.0078  -0.0013   0.00080 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0003   0.00003 -0.00000    0.00
 sum   3.6079   3.0176    0.0231  -0.0017   0.00050 -0.00000     0.91 v+c    0.94
 E_band         1.25936484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0062  -0.0001  -0.00000  0.00000    -0.53 s      0.19
  p    1.6846   0.7343    0.0138  -0.0011  -0.00046  0.00001     0.02 ns    -0.00
  d   10.6775   2.5892    0.2292  -0.0019  -0.01112  0.00002     0.01 cor    0.19
  f    0.3236   0.0693    0.0007  -0.0003   0.00003 -0.00000    0.00
 sum  12.8818   3.9424    0.2499  -0.0035  -0.01155  0.00002    -0.50 v+c   -0.31
 E_band         2.15480472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.5901    0.0064   0.0000  -0.00000 -0.00000     0.34 s     -0.90
  p    1.6128   0.7912    0.0156  -0.0008  -0.00046  0.00000     0.01 ns     0.00
  d   15.8917   3.5849    0.4323   0.0105  -0.01608 -0.00041    -0.15 cor   -0.89
  f    0.3106   0.0663    0.0006  -0.0003   0.00003 -0.00000    0.00
 sum  18.0154   5.0325    0.4548   0.0093  -0.01651 -0.00041     0.20 v+c   -0.69
 E_band         2.79594318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0066   0.0016  -0.00000 -0.00000     9.61 s    -17.09
  p    1.6053   0.8218    0.0142   0.0016  -0.00043 -0.00001    -0.04 ns     0.07
  d   21.6115   4.6091    0.8600   0.1735   0.04841 -0.00278    -1.81 cor  -17.01
  f    0.2982   0.0633    0.0007  -0.0003   0.00003 -0.00000   -0.00
 sum  23.7219   6.1125    0.8815   0.1764   0.04801 -0.00280     7.76 v+c   -9.25
 E_band         3.44842420 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3056   9.0000             0.0154           -0.00052
 E_band         4.87958242 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960369007555180     
 <SCF>:   QEL    21.894305528715222     
 <SCF>:   QEL    22.985983699650738     
 <SCF>:   QEL    24.062941340183496     
 <SCF>:   QEL    13.017562534719692     
 <SCF>:   QEL    21.942448722872086     
 <SCF>:   QEL    23.032486182662385     
 <SCF>:   QEL    24.112495711859843     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00961   0.00673
       3   721  23  22.98598  -0.01402  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755   0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11250   0.11250   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455818

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.4181D-05     B =  1.3852D-05
     rms-error for type  2:  V =  2.1221D-04     B =  8.1020D-05
     rms-error for type  3:  V =  7.9837D-05     B =  1.1364D-04
     rms-error for type  4:  V =  5.0362D-05     B =  3.0821D-04
     rms-error for type  5:  V =  1.4266D-04     B =  6.5242D-05
     rms-error for type  6:  V =  4.0893D-05     B =  6.5279D-05
     rms-error for type  7:  V =  4.4163D-05     B =  1.9279D-04
     rms-error for type  8:  V =  9.4968D-05     B =  3.2501D-04
     iter. 118     average:  V =  2.1221D-04     B =  3.2501D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.212E-03 0.325E-03 EF  0.70087 -0.00000 D  27.306 M   0.0154  -0.0005
     ETOT      -3090.30455818    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750472     2     4    core     -
          Al     1  13   2  p  1/2      -3.993532
          Al     1  13   2  p  3/2      -3.961212     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616458     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126760     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682645
          Ti     2  22   2  p  3/2     -31.259643     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364688     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681001
          Ti     2  22   3  p  3/2      -1.632921     6    18    core     -

          V      3  23   1  s  1/2    -392.027086     2     2    core     -
          V      3  23   2  s  1/2     -42.982334     2     4    core     -
          V      3  23   2  p  1/2     -36.106706
          V      3  23   2  p  3/2     -35.586413     6    10    core     -
          V      3  23   3  s  1/2      -3.929472     2    12    core     -
          V      3  23   3  p  1/2      -2.073435
          V      3  23   3  p  3/2      -2.012019     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202681     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048141     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736355
          Cr     4  24   2  p  3/2     -40.102763     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487762     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457530
          Cr     4  24   3  p  3/2      -2.380830     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771742     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982701     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650052     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162957     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295566     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393336     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707610
          Ti     6  22   3  p  3/2      -1.659328     6    18    core     -

          V      7  23   1  s  1/2    -392.057625     2     2    core     -
          V      7  23   2  s  1/2     -43.013576     2     4    core     -
          V      7  23   2  p  1/2     -36.137853
          V      7  23   2  p  3/2     -35.617564     6    10    core     -
          V      7  23   3  s  1/2      -3.955818     2    12    core     -
          V      7  23   3  p  1/2      -2.098405
          V      7  23   3  p  3/2      -2.036829     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754004
          Cr     8  24   2  p  3/2     -40.120403     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503541     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472576
          Cr     8  24   3  p  3/2      -2.395782     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634941      -345271.242    -0.997
   1   1s1/2  1/2  -1   2    -109.38633502       345271.254     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048022       -23336.128    -1.000
   1   2s1/2  1/2  -1   3      -6.75046459        23336.119     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96122117        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121503        -1181.779    -0.333
   1   2p1/2 -1/2   1   5      -3.99352891        -6004.237     0.332
   1   2p3/2  1/2  -2   3      -3.96120889         1180.652     0.334
   1   2p1/2  1/2   1   3      -3.99353505         6005.364    -0.333
   1   2p3/2  3/2  -2   3      -3.96120275         3543.646     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61646174     -1761355.759    -0.992
   2   1s1/2  1/2  -1   2    -355.61645514      1761355.796     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.12688482      -154129.531    -0.999
   2   2s1/2  1/2  -1   3     -38.12663529       154130.865     0.999
                                                      1.334    -0.000

   2   2p3/2 -3/2  -2  10     -31.25974250       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25967595        -8618.925    -0.332
   2   2p1/2 -1/2   1   5     -31.68261249       -45064.958     0.332
   2   2p3/2  1/2  -2   3     -31.25960941         8612.114     0.333
   2   2p1/2  1/2   1   3     -31.68267776        45071.540    -0.332
   2   2p3/2  3/2  -2   3     -31.25954290        25846.666     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36505414       -21218.384    -1.000
   2   3s1/2  1/2  -1   3      -3.36432176        21218.196     1.000
                                                     -0.188     0.000

   2   3p3/2 -3/2  -2  14      -1.63328354        -2965.658    -1.000
   2   3p3/2 -1/2  -2   4      -1.63303962        -1001.365    -0.320
   2   3p1/2 -1/2   1   5      -1.68088297        -5173.034     0.320
   2   3p3/2  1/2  -2   3      -1.63279816          976.273     0.347
   2   3p1/2  1/2   1   3      -1.68112477         5198.170    -0.346
   2   3p3/2  3/2  -2   3      -1.63255909         2965.608     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.174
                                      (S)             1.183
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000586

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02709082     -2023733.267    -0.991
   3   1s1/2  1/2  -1   2    -392.02708137      2023733.407     0.991
                                                      0.139    -0.000

   3   2s1/2 -1/2  -1   7     -42.98279962      -180155.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98186825       180160.687     0.998
                                                      5.101    -0.000

   3   2p3/2 -3/2  -2   9     -35.58678060       -30275.719    -0.998
   3   2p3/2 -1/2  -2   3     -35.58653537       -10104.022    -0.331
   3   2p1/2 -1/2   1   5     -36.10658659       -53002.035     0.331
   3   2p3/2  1/2  -2   3     -35.58629036        10080.127     0.334
   3   2p1/2  1/2   1   3     -36.10682654        53025.055    -0.333
   3   2p3/2  3/2  -2   3     -35.58604558        30276.582     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93068418       -25386.413    -1.000
   3   3s1/2  1/2  -1   3      -3.92826013        25384.845     1.000
                                                     -1.568     0.000

   3   3p3/2 -3/2  -2  14      -2.01320614        -3598.801    -1.000
   3   3p3/2 -1/2  -2   4      -2.01239429        -1240.848    -0.298
   3   3p1/2 -1/2   1   5      -2.07305928        -6279.597     0.298
   3   3p3/2  1/2  -2   4      -2.01160367         1162.632     0.367
   3   3p1/2  1/2   1   4      -2.07385223         6358.171    -0.367
   3   3p3/2  3/2  -2   3      -2.01083268         3598.433     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.652
                                      (S)             3.672
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000739

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20269016     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20267247      2312159.323     0.990
                                                      0.295    -0.000

   4   2s1/2 -1/2  -1   7     -48.04898247      -209104.379    -0.998
   4   2s1/2  1/2  -1   3     -48.04730024       209113.696     0.998
                                                      9.317    -0.000

   4   2p3/2 -3/2  -2   9     -40.10342398       -35185.708    -0.998
   4   2p3/2 -1/2  -2   3     -40.10298299       -11749.399    -0.331
   4   2p1/2 -1/2   1   5     -40.73614051       -61863.258     0.330
   4   2p3/2  1/2  -2   3     -40.10254260        11708.389     0.334
   4   2p1/2  1/2   1   3     -40.73657124        61902.672    -0.333
   4   2p3/2  3/2  -2   3     -40.10210281        35187.280     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.48974005       -29940.770    -1.000
   4   3s1/2  1/2  -1   3      -4.48578317        29936.780     1.000
                                                     -3.990     0.000

   4   3p3/2 -3/2  -2  14      -2.38275448        -4284.554    -1.000
   4   3p3/2 -1/2  -2   4      -2.38142775        -1493.021    -0.287
   4   3p1/2 -1/2   1   5      -2.45692989        -7496.377     0.287
   4   3p3/2  1/2  -2   4      -2.38014625         1371.920     0.377
   4   3p1/2  1/2   1   4      -2.45821713         7618.374    -0.377
   4   3p3/2  3/2  -2   3      -2.37890567         4283.656     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.596
                                      (S)             5.622
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000477

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524938      -345275.739    -0.997
   5   1s1/2  1/2  -1   2    -109.41525326       345275.753     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174099       -23352.209    -1.000
   5   2s1/2  1/2  -1   2      -6.77174203        23352.226     1.000
                                                      0.017    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270022        -3547.494    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270042        -1182.480    -0.333
   5   2p1/2 -1/2   1   6      -4.01505842        -6011.279     0.333
   5   2p3/2  1/2  -2   3      -3.98270062         1182.518     0.333
   5   2p1/2  1/2   1   3      -4.01505820         6011.237    -0.333
   5   2p3/2  3/2  -2   2      -3.98270082         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65005594     -1761353.610    -0.992
   6   1s1/2  1/2  -1   2    -355.65004711      1761353.649     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297032      -154128.636    -0.999
   6   2s1/2  1/2  -1   2     -38.16294395       154128.737     0.999
                                                      0.101    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557778       -25845.835    -0.998
   6   2p3/2 -1/2  -2   4     -31.29556961        -8615.700    -0.333
   6   2p1/2 -1/2   1   5     -31.71854979       -45066.575     0.332
   6   2p3/2  1/2  -2   3     -31.29556144         8614.862     0.333
   6   2p1/2  1/2   1   3     -31.71855789        45067.397    -0.332
   6   2p3/2  3/2  -2   2     -31.29555327        25845.851     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337859       -21260.921    -1.000
   6   3s1/2  1/2  -1   3      -3.39329384        21260.970     1.000
                                                      0.049    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937271        -2975.523    -1.000
   6   3p3/2 -1/2  -2   4      -1.65934273         -993.402    -0.332
   6   3p1/2 -1/2   1   5      -1.70759549        -5201.202     0.331
   6   3p3/2  1/2  -2   3      -1.65931279          990.296     0.335
   6   3p1/2  1/2   1   3      -1.70762532         5204.284    -0.335
   6   3p3/2  3/2  -2   3      -1.65928288         2975.545     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.187
                                      (S)             0.189
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000160

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05762742     -2023733.748    -0.991
   7   1s1/2  1/2  -1   2    -392.05762199      2023733.742     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01345751      -180158.879    -0.998
   7   2s1/2  1/2  -1   3     -43.01369526       180157.541     0.998
                                                     -1.338     0.000

   7   2p3/2 -3/2  -2   9     -35.61747127       -30276.101    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753276       -10088.999    -0.333
   7   2p1/2 -1/2   1   5     -36.13788325       -53016.150     0.332
   7   2p3/2  1/2  -2   3     -35.61759426        10094.996     0.332
   7   2p1/2  1/2   1   3     -36.13782310        53010.385    -0.331
   7   2p3/2  3/2  -2   3     -35.61765577        30275.874     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95551368       -25417.157    -1.000
   7   3s1/2  1/2  -1   3      -3.95612190        25417.628     1.000
                                                      0.471    -0.000

   7   3p3/2 -3/2  -2  14      -2.03653362        -3606.328    -1.000
   7   3p3/2 -1/2  -2   4      -2.03672916        -1192.546    -0.342
   7   3p1/2 -1/2   1   5      -2.09850491        -6343.937     0.342
   7   3p3/2  1/2  -2   3      -2.03692595         1211.984     0.325
   7   3p1/2  1/2   1   3      -2.09830737         6324.380    -0.324
   7   3p3/2  3/2  -2   3      -2.03712401         3606.448     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.868
                                      (S)            -0.873
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148974     -2312163.206    -0.990
   8   1s1/2  1/2  -1   2    -430.22151421      2312162.381     0.990
                                                     -0.825     0.000

   8   2s1/2 -1/2  -1   7     -48.06315923      -209124.787    -0.998
   8   2s1/2  1/2  -1   3     -48.06821860       209096.623     0.998
                                                    -28.164     0.000

   8   2p3/2 -3/2  -2   9     -40.11842189       -35189.307    -0.998
   8   2p3/2 -1/2  -2   4     -40.11973756       -11668.034    -0.338
   8   2p1/2 -1/2   1   5     -40.75465573       -61942.322     0.337
   8   2p3/2  1/2  -2   3     -40.12105858        11791.049     0.327
   8   2p1/2  1/2   1   3     -40.75336394        61824.136    -0.326
   8   2p3/2  3/2  -2   3     -40.12238501        35184.550     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49761035       -29948.295    -1.000
   8   3s1/2  1/2  -1   3      -4.50947190        29960.542     1.000
                                                     12.248    -0.000

   8   3p3/2 -3/2  -2  14      -2.39001862        -4286.949    -1.000
   8   3p3/2 -1/2  -2   4      -2.39349502        -1285.991    -0.456
   8   3p1/2 -1/2   1   5      -2.47487217        -7713.789     0.456
   8   3p3/2  1/2  -2   4      -2.39729916         1651.496     0.190
   8   3p1/2  1/2   1   4      -2.47105038         7345.514    -0.190
   8   3p3/2  3/2  -2   3      -2.40154577         4289.719     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.669
                                      (S)           -16.741
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001085


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341021246
                  INT       -0.0341021246     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001501265
                  INT       -0.0001501265     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000053784
                  INT        0.0000053784     RAT   1.0000000000
 IT   2  charge   DNS       -0.0120547808
                  INT       -0.0120547808     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014302586
                  INT       -0.0014302586     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000662921
                  INT       -0.0000662921     RAT   1.0000000000
 IT   3  charge   DNS        0.0100664882
                  INT        0.0100664882     RAT   1.0000000000
 IT   3  spin     DNS       -0.0032885811
                  INT       -0.0032885811     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000542749
                  INT        0.0000542749     RAT   1.0000000000
 IT   4  charge   DNS        0.0164363208
                  INT        0.0164363208     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028361615
                  INT       -0.0028361615     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000094188
                  INT       -0.0000094188     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338797536
                  INT       -0.0338797536     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002526927
                  INT       -0.0002526927     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000010920
                  INT        0.0000010920     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561498450
                  INT       -0.0561498450     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008386230
                  INT       -0.0008386230     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000035758
                  INT        0.0000035758     RAT   1.0000000000
 IT   7  charge   DNS       -0.0558538002
                  INT       -0.0558538002     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002749552
                  INT       -0.0002749552     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000791883
                  INT       -0.0000791883     RAT   1.0000000000
 IT   8  charge   DNS       -0.0448030636
                  INT       -0.0448030636     RAT   1.0000000000
 IT   8  spin     DNS        0.0042913389
                  INT        0.0042913389     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004511814
                  INT       -0.0004511814     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000052899
 <SCF>:     TOTDOSEF    27.3050391382  TOTDOSEFX   27.3050391382

 <CHRDNS>:  TOTNOS       9.0000052899  DQ           0.0000052899
 <CHRDNS>:  TOTDOS      27.3050391382  TOTDOSX     27.3050391382


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000529 els.
 E_F CORRECTION     -0.00000019
 NEW FERMI ENERGY    0.70087018


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   1.0526    0.0017  -0.0004  -0.00000  0.00000    -1.20 s      0.00
  p    1.3727   1.5323    0.0231  -0.0007   0.00036 -0.00001    -0.00 ns     0.00
  d    1.3438   0.3159    0.0362   0.0007  -0.00081 -0.00001    -0.01 cor    0.00
  f    0.3602   0.0596    0.0079   0.0005  -0.00013  0.00001   -0.01
 sum   3.1758   2.9604    0.0689   0.0001  -0.00058 -0.00001    -1.22 v+c   -1.21
 E_band         1.28612931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1289   0.5633    0.0015  -0.0004  -0.00000  0.00000    -2.29 s      1.18
  p    2.3202   0.6544   -0.0046  -0.0008  -0.00007 -0.00003    -0.04 ns    -0.01
  d   17.4847   2.6101   -0.6471  -0.0121   0.03545 -0.00021    -0.01 cor    1.17
  f    0.3589   0.0666    0.0074   0.0004  -0.00005  0.00001   -0.01
 sum  20.2927   3.8943   -0.6427  -0.0129   0.03534 -0.00023    -2.34 v+c   -1.17
 E_band         2.23382697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1245   0.6069    0.0016  -0.0007  -0.00000  0.00000    -4.00 s      3.67
  p    2.1370   0.7211    0.0041  -0.0013   0.00002 -0.00003    -0.02 ns    -0.02
  d   15.9591   3.5947   -0.2008  -0.0383   0.00992  0.00055     0.28 cor    3.65
  f    0.3474   0.0633    0.0073   0.0004  -0.00006  0.00001   -0.01
 sum  18.5681   4.9860   -0.1878  -0.0399   0.00988  0.00053    -3.74 v+c   -0.09
 E_band         2.88152002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   0.6413    0.0017  -0.0009  -0.00000  0.00000    -5.08 s      5.62
  p    2.0680   0.7643    0.0075  -0.0015   0.00006 -0.00003    -0.01 ns    -0.03
  d   13.6041   4.5968    0.1898  -0.0581  -0.00654  0.00050     0.43 cor    5.60
  f    0.3357   0.0605    0.0071   0.0004  -0.00005  0.00001   -0.01
 sum  16.1315   6.0629    0.2061  -0.0601  -0.00654  0.00049    -4.66 v+c    0.93
 E_band         3.50840334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0080   0.0002  -0.00000 -0.00000     0.87 s      0.03
  p    1.3053   1.5378    0.0221  -0.0003  -0.00033  0.00001     0.00 ns     0.00
  d    1.7632   0.3787   -0.0076  -0.0013   0.00078 -0.00000     0.01 cor    0.03
  f    0.2960   0.0634    0.0002  -0.0003   0.00003 -0.00000    0.00
 sum   3.6078   3.0176    0.0226  -0.0017   0.00049 -0.00000     0.89 v+c    0.92
 E_band         1.25936327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1961   0.5497    0.0061  -0.0001  -0.00000  0.00000    -0.52 s      0.19
  p    1.6845   0.7343    0.0135  -0.0011  -0.00046  0.00001     0.02 ns    -0.00
  d   10.6771   2.5892    0.2246  -0.0019  -0.01090  0.00002     0.01 cor    0.19
  f    0.3236   0.0693    0.0007  -0.0003   0.00003 -0.00000    0.00
 sum  12.8813   3.9424    0.2449  -0.0034  -0.01132  0.00002    -0.49 v+c   -0.30
 E_band         2.15480232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2002   0.5901    0.0063   0.0000  -0.00000 -0.00000     0.33 s     -0.87
  p    1.6127   0.7912    0.0153  -0.0008  -0.00045  0.00000     0.01 ns     0.00
  d   15.8913   3.5849    0.4235   0.0102  -0.01576 -0.00040    -0.15 cor   -0.87
  f    0.3106   0.0663    0.0005  -0.0003   0.00003 -0.00000    0.00
 sum  18.0149   5.0325    0.4456   0.0091  -0.01618 -0.00040     0.19 v+c   -0.67
 E_band         2.79593912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2069   0.6183    0.0064   0.0016  -0.00000 -0.00000     9.41 s    -16.74
  p    1.6052   0.8218    0.0139   0.0015  -0.00042 -0.00001    -0.04 ns     0.07
  d   21.6130   4.6091    0.8429   0.1700   0.04741 -0.00272    -1.77 cor  -16.67
  f    0.2982   0.0633    0.0007  -0.0003   0.00003 -0.00000   -0.00
 sum  23.7233   6.1125    0.8639   0.1729   0.04702 -0.00274     7.61 v+c   -9.06
 E_band         3.44843441 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3050   9.0000             0.0151           -0.00051
 E_band         4.87958074 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960367731572600     
 <SCF>:   QEL    21.894307728137314     
 <SCF>:   QEL    22.985984029331895     
 <SCF>:   QEL    24.062941422118275     
 <SCF>:   QEL    13.017562329159951     
 <SCF>:   QEL    21.942448392631469     
 <SCF>:   QEL    23.032485256473372     
 <SCF>:   QEL    24.112499420752560     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96037  -0.03963  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89431  -0.10569   0.00000    1  -0.00961   0.00673
       3   721  23  22.98598  -0.01402   0.00000    1  -0.00961   0.00673
       4   721  24  24.06294   0.06294   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94245  -0.05755  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11250   0.11250  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455805

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  4.4684D-05     B =  1.3895D-05
     rms-error for type  2:  V =  1.9943D-04     B =  8.5249D-05
     rms-error for type  3:  V =  7.6146D-05     B =  1.0626D-04
     rms-error for type  4:  V =  5.0722D-05     B =  3.0444D-04
     rms-error for type  5:  V =  1.3760D-04     B =  6.4342D-05
     rms-error for type  6:  V =  3.7710D-05     B =  6.5352D-05
     rms-error for type  7:  V =  4.1625D-05     B =  1.9228D-04
     rms-error for type  8:  V =  9.4344D-05     B =  3.1907D-04
     iter. 119     average:  V =  1.9943D-04     B =  3.1907D-04

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.199E-03 0.319E-03 EF  0.70087 -0.00000 D  27.305 M   0.0151  -0.0005
     ETOT      -3090.30455805    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386348     2     2    core     -
          Al     1  13   2  s  1/2      -6.750488     2     4    core     -
          Al     1  13   2  p  1/2      -3.993547
          Al     1  13   2  p  3/2      -3.961227     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126709     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106681
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929486     2    12    core     -
          V      3  23   3  p  1/2      -2.073448
          V      3  23   3  p  3/2      -2.012032     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202546     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048110     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736311
          Cr     4  24   2  p  3/2     -40.102720     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487781     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457548
          Cr     4  24   3  p  3/2      -2.380848     6    18    core     -

          Al     5  13   1  s  1/2    -109.415266     2     2    core     -
          Al     5  13   2  s  1/2      -6.771752     2     4    core     -
          Al     5  13   2  p  1/2      -4.015069
          Al     5  13   2  p  3/2      -3.982711     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650017     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162963     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718555
          Ti     6  22   2  p  3/2     -31.295567     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393355     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707628
          Ti     6  22   3  p  3/2      -1.659346     6    18    core     -

          V      7  23   1  s  1/2    -392.057585     2     2    core     -
          V      7  23   2  s  1/2     -43.013582     2     4    core     -
          V      7  23   2  p  1/2     -36.137854
          V      7  23   2  p  3/2     -35.617564     6    10    core     -
          V      7  23   3  s  1/2      -3.955841     2    12    core     -
          V      7  23   3  p  1/2      -2.098428
          V      7  23   3  p  3/2      -2.036852     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065826     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754125
          Cr     8  24   2  p  3/2     -40.120525     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503672     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472698
          Cr     8  24   3  p  3/2      -2.395903     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635171      -345271.229    -0.997
   1   1s1/2  1/2  -1   2    -109.38634453       345271.235     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75049196       -23336.120    -1.000
   1   2s1/2  1/2  -1   2      -6.75048419        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96123201        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122896        -1181.495    -0.333
   1   2p1/2 -1/2   1   5      -3.99354591        -6004.518     0.333
   1   2p3/2  1/2  -2   3      -3.96122591         1180.935     0.333
   1   2p1/2  1/2   1   3      -3.99354896         6005.078    -0.333
   1   2p3/2  3/2  -2   2      -3.96122286         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635168     -1761355.691    -0.992
   2   1s1/2  1/2  -1   2    -355.61634857      1761355.711     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.12678177      -154129.701    -0.999
   2   2s1/2  1/2  -1   3     -38.12663617       154130.484     0.999
                                                      0.783    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964343       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960470        -8617.492    -0.333
   2   2p1/2 -1/2   1   5     -31.68256830       -45066.293     0.332
   2   2p3/2  1/2  -2   3     -31.25956596         8613.528     0.333
   2   2p1/2  1/2   1   3     -31.68260629        45070.123    -0.332
   2   2p3/2  3/2  -2   2     -31.25952724        25846.594     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36488009       -21218.336    -1.000
   2   3s1/2  1/2  -1   3      -3.36445133        21218.230     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63311089        -2965.646    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296861         -995.987    -0.325
   2   3p1/2 -1/2   1   5      -1.68090883        -5178.420     0.325
   2   3p3/2  1/2  -2   3      -1.63282716          981.290     0.341
   2   3p1/2  1/2   1   3      -1.68105047         5193.141    -0.341
   2   3p3/2  3/2  -2   3      -1.63268655         2965.618     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.693
                                      (S)             0.698
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000347

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700989     -2023733.213    -0.991
   3   1s1/2  1/2  -1   2    -392.02700511      2023733.289     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -42.98257272      -180156.611    -0.998
   3   2s1/2  1/2  -1   3     -42.98206036       180159.420     0.998
                                                      2.810    -0.000

   3   2p3/2 -3/2  -2   9     -35.58659085       -30275.885    -0.998
   3   2p3/2 -1/2  -2   3     -35.58645605       -10098.618    -0.332
   3   2p1/2 -1/2   1   5     -36.10661557       -53007.185     0.331
   3   2p3/2  1/2  -2   3     -35.58632132        10085.478     0.333
   3   2p1/2  1/2   1   3     -36.10674751        53019.843    -0.332
   3   2p3/2  3/2  -2   3     -35.58618666        30276.360     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015293       -25386.069    -1.000
   3   3s1/2  1/2  -1   3      -3.92881953        25385.199     1.000
                                                     -0.869     0.000

   3   3p3/2 -3/2  -2  14      -2.01268506        -3598.721    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224371        -1221.706    -0.314
   3   3p1/2 -1/2   1   5      -2.07323634        -6298.823     0.314
   3   3p3/2  1/2  -2   3      -2.01180867         1178.706     0.352
   3   3p1/2  1/2   1   3      -2.07367267         6342.021    -0.352
   3   3p3/2  3/2  -2   3      -2.01137967         3598.518     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.005
                                      (S)             2.017
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000406

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255050     -2312158.952    -0.990
   4   1s1/2  1/2  -1   2    -430.20254130      2312159.098     0.990
                                                      0.147    -0.000

   4   2s1/2 -1/2  -1   7     -48.04852285      -209106.538    -0.998
   4   2s1/2  1/2  -1   3     -48.04769694       209111.109     0.998
                                                      4.571    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304432       -35186.059    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282789       -11738.901    -0.332
   4   2p1/2 -1/2   1   5     -40.73620515       -61873.248     0.331
   4   2p3/2  1/2  -2   3     -40.10261160        11718.760     0.334
   4   2p1/2  1/2   1   3     -40.73641670        61892.606    -0.332
   4   2p3/2  3/2  -2   3     -40.10239546        35186.831     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48875192       -29939.768    -1.000
   4   3s1/2  1/2  -1   3      -4.48680975        29937.808     1.000
                                                     -1.960     0.000

   4   3p3/2 -3/2  -2  14      -2.38179213        -4284.330    -1.000
   4   3p3/2 -1/2  -2   4      -2.38115196        -1458.802    -0.311
   4   3p1/2 -1/2   1   5      -2.45724220        -7530.832     0.311
   4   3p3/2  1/2  -2   4      -2.38052243         1399.410     0.355
   4   3p1/2  1/2   1   4      -2.45787455         7590.664    -0.355
   4   3p3/2  3/2  -2   3      -2.37990302         4283.889     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.745
                                      (S)             2.758
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000235

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526446      -345275.735    -0.997
   5   1s1/2  1/2  -1   2    -109.41526654       345275.743     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175127       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175190        23352.228     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271118        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271132        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01506927        -6011.275     0.333
   5   2p3/2  1/2  -2   3      -3.98271147         1182.513     0.333
   5   2p1/2  1/2   1   3      -4.01506912         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271161         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001902     -1761353.560    -0.992
   6   1s1/2  1/2  -1   2    -355.65001427      1761353.580     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296862      -154128.600    -0.999
   6   2s1/2  1/2  -1   2     -38.16295731       154128.638     0.999
                                                      0.038    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557257       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556893        -8615.462    -0.333
   6   2p1/2 -1/2   1   5     -31.71855332       -45066.774     0.332
   6   2p3/2  1/2  -2   3     -31.29556529         8615.089     0.333
   6   2p1/2  1/2   1   3     -31.71855693        45067.142    -0.332
   6   2p3/2  3/2  -2   2     -31.29556165        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337321       -21260.940    -1.000
   6   3s1/2  1/2  -1   3      -3.39333642        21260.968     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936555        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935238         -992.529    -0.333
   6   3p1/2 -1/2   1   5      -1.70762187        -5202.073     0.332
   6   3p3/2  1/2  -2   3      -1.65933921          991.164     0.334
   6   3p1/2  1/2   1   3      -1.70763497         5203.426    -0.334
   6   3p3/2  3/2  -2   3      -1.65932606         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000078

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758627     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05758351      2023733.677     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01354125      -180158.359    -0.998
   7   2s1/2  1/2  -1   3     -43.01362330       180157.894     0.998
                                                     -0.465     0.000

   7   2p3/2 -3/2  -2   9     -35.61753279       -30276.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755388       -10090.961    -0.333
   7   2p1/2 -1/2   1   5     -36.13786401       -53014.223     0.332
   7   2p3/2  1/2  -2   3     -35.61757498        10093.018     0.333
   7   2p1/2  1/2   1   2     -36.13784338        53012.246    -0.332
   7   2p3/2  3/2  -2   2     -35.61759608        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573712       -25417.316    -1.000
   7   3s1/2  1/2  -1   3      -3.95594582        25417.483     1.000
                                                      0.167    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675089        -3606.368    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681805        -1198.822    -0.336
   7   3p1/2 -1/2   1   5      -2.09846189        -6337.627     0.336
   7   3p3/2  1/2  -2   3      -2.03688536         1205.470     0.330
   7   3p1/2  1/2   1   3      -2.09839430         6330.935    -0.330
   7   3p3/2  3/2  -2   3      -2.03695282         3606.412     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.294
                                      (S)            -0.295
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000027

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149979     -2312162.807    -0.990
   8   1s1/2  1/2  -1   2    -430.22151242      2312162.379     0.990
                                                     -0.428     0.000

   8   2s1/2 -1/2  -1   7     -48.06450959      -209117.788    -0.998
   8   2s1/2  1/2  -1   3     -48.06714150       209103.137     0.998
                                                    -14.651     0.000

   8   2p3/2 -3/2  -2   9     -40.11949457       -35188.107    -0.998
   8   2p3/2 -1/2  -2   4     -40.12018032       -11697.114    -0.335
   8   2p1/2 -1/2   1   5     -40.75446264       -61914.279     0.334
   8   2p3/2  1/2  -2   3     -40.12086751        11761.105     0.330
   8   2p1/2  1/2   1   3     -40.75379065        61852.800    -0.329
   8   2p3/2  3/2  -2   3     -40.12155617        35185.633     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.50058688       -29951.559    -1.000
   8   3s1/2  1/2  -1   3      -4.50675715        29957.926     1.000
                                                      6.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.39290478        -4287.686    -1.000
   8   3p3/2 -1/2  -2   4      -2.39480191        -1345.745    -0.400
   8   3p1/2 -1/2   1   5      -2.47380395        -7653.516     0.400
   8   3p3/2  1/2  -2   4      -2.39679529         1534.651     0.261
   8   3p1/2  1/2   1   4      -2.47180140         7463.169    -0.261
   8   3p3/2  3/2  -2   3      -2.39890121         4289.126     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.674
                                      (S)            -8.712
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000570


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341251352
                  INT       -0.0341251352     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000775505
                  INT       -0.0000775505     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027907
                  INT        0.0000027907     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119547683
                  INT       -0.0119547683     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007630765
                  INT       -0.0007630765     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000331852
                  INT       -0.0000331852     RAT   1.0000000000
 IT   3  charge   DNS        0.0100604975
                  INT        0.0100604975     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017076105
                  INT       -0.0017076105     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000283754
                  INT        0.0000283754     RAT   1.0000000000
 IT   4  charge   DNS        0.0164173220
                  INT        0.0164173220     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014678089
                  INT       -0.0014678089     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037431
                  INT       -0.0000037431     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338884739
                  INT       -0.0338884739     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001314392
                  INT       -0.0001314392     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004603
                  INT        0.0000004603     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561948214
                  INT       -0.0561948214     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004369443
                  INT       -0.0004369443     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000015665
                  INT        0.0000015665     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559457634
                  INT       -0.0559457634     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001598845
                  INT       -0.0001598845     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000396214
                  INT       -0.0000396214     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451199125
                  INT       -0.0451199125     RAT   1.0000000000
 IT   8  spin     DNS        0.0022299147
                  INT        0.0022299147     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002361407
                  INT       -0.0002361407     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002571838
 <SCF>:     TOTDOSEF    27.2930989538  TOTDOSEFX   27.2930989538

 <CHRDNS>:  TOTNOS       9.0002571838  DQ           0.0002571838
 <CHRDNS>:  TOTDOS      27.2930989538  TOTDOSX     27.2930989538


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00025718 els.
 E_F CORRECTION     -0.00000942
 NEW FERMI ENERGY    0.70086076


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.61 s      0.00
  p    1.3716   1.5323    0.0121  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3436   0.3159    0.0187   0.0004  -0.00043 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0041   0.0003  -0.00007  0.00000   -0.00
 sum   3.1745   2.9603    0.0359   0.0000  -0.00031 -0.00001    -0.61 v+c   -0.61
 E_band         1.28606366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.25 s      0.70
  p    2.3170   0.6543   -0.0022  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4584   2.6099   -0.3314  -0.0066   0.01838 -0.00010    -0.00 cor    0.69
  f    0.3589   0.0666    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  20.2630   3.8941   -0.3289  -0.0071   0.01833 -0.00011    -1.27 v+c   -0.58
 E_band         2.23368042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.14 s      2.02
  p    2.1341   0.7210    0.0023  -0.0007   0.00002 -0.00001    -0.01 ns    -0.01
  d   15.9368   3.5946   -0.0976  -0.0205   0.00494  0.00030     0.15 cor    2.01
  f    0.3475   0.0633    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  18.5428   4.9858   -0.0906  -0.0213   0.00492  0.00029    -2.00 v+c    0.01
 E_band         2.88137158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0004  -0.00000  0.00000    -2.53 s      2.76
  p    2.0653   0.7643    0.0040  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5896   4.5967    0.0944  -0.0289  -0.00297  0.00025     0.22 cor    2.75
  f    0.3358   0.0605    0.0037   0.0002  -0.00003  0.00001   -0.00
 sum  16.1142   6.0628    0.1030  -0.0299  -0.00296  0.00024    -2.32 v+c    0.42
 E_band         3.50827797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0042   0.0001  -0.00000 -0.00000     0.45 s      0.02
  p    1.3043   1.5378    0.0116  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7614   0.3787   -0.0040  -0.0007   0.00040 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6048   3.0175    0.0119  -0.0009   0.00025 -0.00000     0.46 v+c    0.48
 E_band         1.25931403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0032  -0.0001  -0.00000  0.00000    -0.26 s      0.09
  p    1.6825   0.7342    0.0071  -0.0006  -0.00023  0.00000     0.01 ns    -0.00
  d   10.6706   2.5891    0.1167  -0.0009  -0.00556  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8724   3.9424    0.1273  -0.0018  -0.00578  0.00001    -0.25 v+c   -0.16
 E_band         2.15470952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0033  -0.0000  -0.00000 -0.00000     0.07 s     -0.30
  p    1.6108   0.7912    0.0081  -0.0005  -0.00023  0.00000     0.01 ns     0.00
  d   15.8854   3.5849    0.2169   0.0042  -0.00809 -0.00019    -0.07 cor   -0.29
  f    0.3104   0.0663    0.0003  -0.0002   0.00001 -0.00000    0.00
 sum  18.0067   5.0325    0.2285   0.0035  -0.00831 -0.00018     0.01 v+c   -0.28
 E_band         2.79583742 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2068   0.6183    0.0033   0.0008  -0.00000 -0.00000     4.90 s     -8.71
  p    1.6034   0.8217    0.0073   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6442   4.6098    0.4408   0.0884   0.02477 -0.00142    -0.92 cor   -8.67
  f    0.2980   0.0633    0.0004  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7523   6.1131    0.4519   0.0899   0.02457 -0.00143     3.96 v+c   -4.72
 E_band         3.44891154 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2931   9.0000             0.0077           -0.00026
 E_band         4.87951262 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960327994804437     
 <SCF>:   QEL    21.894072835772953     
 <SCF>:   QEL    22.985832546543115     
 <SCF>:   QEL    24.062800131117971     
 <SCF>:   QEL    13.017538191964674     
 <SCF>:   QEL    21.942384599887738     
 <SCF>:   QEL    23.032453271106998     
 <SCF>:   QEL    24.113112032501714     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96033  -0.03967  -0.00000    1  -0.00971   0.00680
       2   721  22  21.89407  -0.10593   0.00000    1  -0.00971   0.00680
       3   721  23  22.98583  -0.01417   0.00000    1  -0.00971   0.00680
       4   721  24  24.06280   0.06280  -0.00000    1  -0.00971   0.00680
       5   721  13  13.01754   0.01754  -0.00000    2   0.00971  -0.00680
       6   721  22  21.94238  -0.05762   0.00000    2   0.00971  -0.00680
       7   721  23  23.03245   0.03245  -0.00000    2   0.00971  -0.00680
       8   721  24  24.11311   0.11311  -0.00000    2   0.00971  -0.00680

     total energy       -3090.30455610

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751039
 *******************************************************************************

     rms-error for type  1:  V =  8.0853D-04     B =  2.0222D-05
     rms-error for type  2:  V =  2.2605D-03     B =  1.8156D-04
     rms-error for type  3:  V =  9.1166D-04     B =  4.9303D-05
     rms-error for type  4:  V =  8.5170D-04     B =  2.2668D-04
     rms-error for type  5:  V =  1.2394D-03     B =  4.4026D-05
     rms-error for type  6:  V =  1.6293D-03     B =  6.3425D-05
     rms-error for type  7:  V =  1.1334D-03     B =  1.9337D-04
     rms-error for type  8:  V =  5.8273D-03     B =  1.5602D-04
     iter. 120     average:  V =  5.8273D-03     B =  2.2668D-04

     execution time for last iteration        13.415 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.583E-02 0.227E-03 EF  0.70086 -0.00001 D  27.293 M   0.0077  -0.0003
     ETOT      -3090.30455610    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386348     2     2    core     -
          Al     1  13   2  s  1/2      -6.750488     2     4    core     -
          Al     1  13   2  p  1/2      -3.993547
          Al     1  13   2  p  3/2      -3.961227     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929486     2    12    core     -
          V      3  23   3  p  1/2      -2.073448
          V      3  23   3  p  3/2      -2.012032     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202548     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048110     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736311
          Cr     4  24   2  p  3/2     -40.102720     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487780     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457547
          Cr     4  24   3  p  3/2      -2.380847     6    18    core     -

          Al     5  13   1  s  1/2    -109.415265     2     2    core     -
          Al     5  13   2  s  1/2      -6.771751     2     4    core     -
          Al     5  13   2  p  1/2      -4.015069
          Al     5  13   2  p  3/2      -3.982711     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650017     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162963     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718555
          Ti     6  22   2  p  3/2     -31.295567     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393354     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707628
          Ti     6  22   3  p  3/2      -1.659345     6    18    core     -

          V      7  23   1  s  1/2    -392.057586     2     2    core     -
          V      7  23   2  s  1/2     -43.013582     2     4    core     -
          V      7  23   2  p  1/2     -36.137854
          V      7  23   2  p  3/2     -35.617564     6    10    core     -
          V      7  23   3  s  1/2      -3.955841     2    12    core     -
          V      7  23   3  p  1/2      -2.098427
          V      7  23   3  p  3/2      -2.036851     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065820     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754120
          Cr     8  24   2  p  3/2     -40.120521     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503668     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472694
          Cr     8  24   3  p  3/2      -2.395899     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38635159      -345271.229    -0.997
   1   1s1/2  1/2  -1   2    -109.38634415       345271.235     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75049163       -23336.120    -1.000
   1   2s1/2  1/2  -1   2      -6.75048358        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96123172        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122856        -1181.505    -0.333
   1   2p1/2 -1/2   1   5      -3.99354540        -6004.508     0.333
   1   2p3/2  1/2  -2   3      -3.96122540         1180.925     0.333
   1   2p1/2  1/2   1   3      -3.99354856         6005.088    -0.333
   1   2p3/2  3/2  -2   2      -3.96122224         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635403     -1761355.692    -0.992
   2   1s1/2  1/2  -1   2    -355.61635079      1761355.713     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12678469      -154129.693    -0.999
   2   2s1/2  1/2  -1   3     -38.12663542       154130.496     0.999
                                                      0.803    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964612       -25846.460    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960640        -8617.543    -0.333
   2   2p1/2 -1/2   1   5     -31.68256904       -45066.245     0.332
   2   2p3/2  1/2  -2   3     -31.25956668         8613.478     0.333
   2   2p1/2  1/2   1   3     -31.68260800        45070.173    -0.332
   2   2p3/2  3/2  -2   2     -31.25952698        25846.597     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36488602       -21218.337    -1.000
   2   3s1/2  1/2  -1   3      -3.36444654        21218.229     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.63311678        -2965.646    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297092         -996.175    -0.325
   2   3p1/2 -1/2   1   5      -1.68090769        -5178.232     0.325
   2   3p3/2  1/2  -2   3      -1.63282595          981.111     0.341
   2   3p1/2  1/2   1   3      -1.68105287         5193.320    -0.341
   2   3p3/2  3/2  -2   3      -1.63268184         2965.618     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.710
                                      (S)             0.715
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000355

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701139     -2023733.214    -0.991
   3   1s1/2  1/2  -1   2    -392.02700644      2023733.292     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98258022      -180156.573    -0.998
   3   2s1/2  1/2  -1   3     -42.98205299       180159.464     0.998
                                                      2.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.58659694       -30275.878    -0.998
   3   2p3/2 -1/2  -2   3     -35.58645822       -10098.810    -0.332
   3   2p1/2 -1/2   1   5     -36.10661388       -53007.002     0.331
   3   2p3/2  1/2  -2   3     -35.58631958        10085.288     0.333
   3   2p1/2  1/2   1   3     -36.10674966        53020.028    -0.332
   3   2p3/2  3/2  -2   3     -35.58618101        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017177       -25386.080    -1.000
   3   3s1/2  1/2  -1   3      -3.92879966        25385.187     1.000
                                                     -0.894     0.000

   3   3p3/2 -3/2  -2  14      -2.01270354        -3598.724    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224918        -1222.369    -0.314
   3   3p1/2 -1/2   1   5      -2.07322989        -6298.156     0.313
   3   3p3/2  1/2  -2   3      -2.01180151         1178.121     0.352
   3   3p1/2  1/2   1   3      -2.07367889         6342.609    -0.352
   3   3p3/2  3/2  -2   3      -2.01136025         3598.515     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.064
                                      (S)             2.075
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255323     -2312158.952    -0.990
   4   1s1/2  1/2  -1   2    -430.20254373      2312159.104     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853839      -209106.459    -0.998
   4   2s1/2  1/2  -1   3     -48.04768206       209111.198     0.998
                                                      4.739    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305685       -35186.046    -0.998
   4   2p3/2 -1/2  -2   3     -40.10283245       -11739.273    -0.332
   4   2p1/2 -1/2   1   5     -40.73620188       -61872.893     0.331
   4   2p3/2  1/2  -2   3     -40.10260820        11718.390     0.334
   4   2p1/2  1/2   1   3     -40.73642122        61892.963    -0.333
   4   2p3/2  3/2  -2   3     -40.10238411        35186.846     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48878706       -29939.803    -1.000
   4   3s1/2  1/2  -1   3      -4.48677332        29937.771     1.000
                                                     -2.032     0.000

   4   3p3/2 -3/2  -2  14      -2.38182635        -4284.338    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116218        -1459.978    -0.310
   4   3p1/2 -1/2   1   5      -2.45723073        -7529.648     0.310
   4   3p3/2  1/2  -2   4      -2.38050946         1398.395     0.356
   4   3p1/2  1/2   1   4      -2.45788638         7591.687    -0.355
   4   3p3/2  3/2  -2   3      -2.37986761         4283.881     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.847
                                      (S)             2.860
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000243

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526378      -345275.735    -0.997
   5   1s1/2  1/2  -1   2    -109.41526592       345275.743     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175073       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175138        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271062        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271077        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01506872        -6011.275     0.333
   5   2p3/2  1/2  -2   3      -3.98271092         1182.513     0.333
   5   2p1/2  1/2   1   3      -4.01506857         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271106         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001962     -1761353.561    -0.992
   6   1s1/2  1/2  -1   2    -355.65001472      1761353.582     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296858      -154128.600    -0.999
   6   2s1/2  1/2  -1   2     -38.16295673       154128.640     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557259       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556879        -8615.471    -0.333
   6   2p1/2 -1/2   1   5     -31.71855303       -45066.767     0.332
   6   2p3/2  1/2  -2   3     -31.29556499         8615.081     0.333
   6   2p1/2  1/2   1   3     -31.71855680        45067.150    -0.332
   6   2p3/2  3/2  -2   2     -31.29556119        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337347       -21260.940    -1.000
   6   3s1/2  1/2  -1   3      -3.39333496        21260.968     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936587        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935209         -992.560    -0.332
   6   3p1/2 -1/2   1   5      -1.70762098        -5202.042     0.332
   6   3p3/2  1/2  -2   3      -1.65933832          991.133     0.334
   6   3p1/2  1/2   1   3      -1.70763468         5203.457    -0.334
   6   3p3/2  3/2  -2   3      -1.65932456         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758698     -2023733.677    -0.991
   7   1s1/2  1/2  -1   2    -392.05758412      2023733.679     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353817      -180158.376    -0.998
   7   2s1/2  1/2  -1   3     -43.01362577       180157.880     0.998
                                                     -0.496     0.000

   7   2p3/2 -3/2  -2   9     -35.61753043       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755297       -10090.891    -0.333
   7   2p1/2 -1/2   1   5     -36.13786452       -53014.291     0.332
   7   2p3/2  1/2  -2   3     -35.61757551        10093.088     0.333
   7   2p1/2  1/2   1   3     -36.13784248        53012.179    -0.332
   7   2p3/2  3/2  -2   2     -35.61759805        30275.926     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572926       -25417.310    -1.000
   7   3s1/2  1/2  -1   3      -3.95595220        25417.488     1.000
                                                      0.178    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674324        -3606.367    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681500        -1198.596    -0.336
   7   3p1/2 -1/2   1   5      -2.09846350        -6337.854     0.336
   7   3p3/2  1/2  -2   3      -2.03688692         1205.700     0.330
   7   3p1/2  1/2   1   3      -2.09839128         6330.704    -0.330
   7   3p3/2  3/2  -2   3      -2.03695902         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.314
                                      (S)            -0.316
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149749     -2312162.819    -0.990
   8   1s1/2  1/2  -1   2    -430.22151054      2312162.376     0.990
                                                     -0.442     0.000

   8   2s1/2 -1/2  -1   7     -48.06446131      -209118.033    -0.998
   8   2s1/2  1/2  -1   3     -48.06717948       209102.903     0.998
                                                    -15.131     0.000

   8   2p3/2 -3/2  -2   9     -40.11945597       -35188.149    -0.998
   8   2p3/2 -1/2  -2   4     -40.12016414       -11696.076    -0.336
   8   2p1/2 -1/2   1   5     -40.75446896       -61915.278     0.335
   8   2p3/2  1/2  -2   3     -40.12087386        11762.165     0.330
   8   2p1/2  1/2   1   3     -40.75377494        61851.784    -0.329
   8   2p3/2  3/2  -2   3     -40.12158514        35185.593     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50048162       -29951.444    -1.000
   8   3s1/2  1/2  -1   3      -4.50685412        29958.020     1.000
                                                      6.576    -0.000

   8   3p3/2 -3/2  -2  14      -2.39280272        -4287.660    -1.000
   8   3p3/2 -1/2  -2   4      -2.39475867        -1343.345    -0.402
   8   3p1/2 -1/2   1   5      -2.47383968        -7655.934     0.402
   8   3p3/2  1/2  -2   4      -2.39681700         1538.474     0.259
   8   3p1/2  1/2   1   4      -2.47177187         7459.317    -0.258
   8   3p3/2  3/2  -2   3      -2.39899566         4289.148     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.958
                                      (S)            -8.997
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000589


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341210219
                  INT       -0.0341210219     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000802108
                  INT       -0.0000802108     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028813
                  INT        0.0000028813     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119703904
                  INT       -0.0119703904     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007857323
                  INT       -0.0007857323     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000344399
                  INT       -0.0000344399     RAT   1.0000000000
 IT   3  charge   DNS        0.0100636701
                  INT        0.0100636701     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017636301
                  INT       -0.0017636301     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000292814
                  INT        0.0000292814     RAT   1.0000000000
 IT   4  charge   DNS        0.0164310944
                  INT        0.0164310944     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015165892
                  INT       -0.0015165892     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039531
                  INT       -0.0000039531     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338861181
                  INT       -0.0338861181     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001357436
                  INT       -0.0001357436     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004826
                  INT        0.0000004826     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561852515
                  INT       -0.0561852515     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004514011
                  INT       -0.0004514011     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016619
                  INT        0.0000016619     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559305786
                  INT       -0.0559305786     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001644030
                  INT       -0.0001644030     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000409823
                  INT       -0.0000409823     RAT   1.0000000000
 IT   8  charge   DNS       -0.0450975754
                  INT       -0.0450975754     RAT   1.0000000000
 IT   8  spin     DNS        0.0023022459
                  INT        0.0023022459     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002437472
                  INT       -0.0002437472     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999952511
 <SCF>:     TOTDOSEF    27.2963800545  TOTDOSEFX   27.2963800545

 <CHRDNS>:  TOTNOS       8.9999952511  DQ          -0.0000047489
 <CHRDNS>:  TOTDOS      27.2963800545  TOTDOSX     27.2963800545


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000475 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.70086093


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0990   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3719   1.5323    0.0125  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0194   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1747   2.9603    0.0370   0.0000  -0.00032 -0.00001    -0.63 v+c   -0.63
 E_band         1.28606639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.28 s      0.72
  p    2.3178   0.6543   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4627   2.6099   -0.3427  -0.0068   0.01899 -0.00011    -0.00 cor    0.71
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2682   3.8941   -0.3402  -0.0073   0.01893 -0.00012    -1.31 v+c   -0.60
 E_band         2.23368041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.08
  p    2.1349   0.7210    0.0024  -0.0007   0.00002 -0.00001    -0.01 ns    -0.01
  d   15.9419   3.5946   -0.1014  -0.0211   0.00512  0.00031     0.16 cor    2.06
  f    0.3475   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5487   4.9858   -0.0942  -0.0220   0.00510  0.00030    -2.06 v+c    0.00
 E_band         2.88137549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.62 s      2.86
  p    2.0660   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5932   4.5967    0.0978  -0.0300  -0.00310  0.00026     0.22 cor    2.85
  f    0.3358   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1186   6.0628    0.1066  -0.0310  -0.00309  0.00025    -2.40 v+c    0.44
 E_band         3.50828468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3045   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7617   0.3787   -0.0041  -0.0007   0.00041 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6054   3.0175    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.49
 E_band         1.25931577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1960   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.27 s      0.09
  p    1.6831   0.7342    0.0074  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6714   2.5891    0.1204  -0.0010  -0.00575  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8738   3.9424    0.1314  -0.0018  -0.00598  0.00001    -0.26 v+c   -0.17
 E_band         2.15471319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.08 s     -0.32
  p    1.6113   0.7912    0.0083  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8855   3.5849    0.2242   0.0044  -0.00837 -0.00019    -0.07 cor   -0.31
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0074   5.0325    0.2362   0.0037  -0.00859 -0.00019     0.02 v+c   -0.30
 E_band         2.79584145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2068   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.06 s     -9.00
  p    1.6039   0.8217    0.0076   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6420   4.6098    0.4550   0.0913   0.02555 -0.00146    -0.95 cor   -8.96
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7506   6.1131    0.4664   0.0929   0.02535 -0.00147     4.09 v+c   -4.87
 E_band         3.44889456 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2964   9.0000             0.0080           -0.00027
 E_band         4.87951560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960330166209555     
 <SCF>:   QEL    21.894073409357368     
 <SCF>:   QEL    22.985836087886796     
 <SCF>:   QEL    24.062808070901976     
 <SCF>:   QEL    13.017538816423951     
 <SCF>:   QEL    21.942387268670736     
 <SCF>:   QEL    23.032454964374466     
 <SCF>:   QEL    24.113086958162601     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96033  -0.03967  -0.00000    1  -0.00970   0.00680
       2   721  22  21.89407  -0.10593   0.00000    1  -0.00970   0.00680
       3   721  23  22.98584  -0.01416  -0.00000    1  -0.00970   0.00680
       4   721  24  24.06281   0.06281  -0.00000    1  -0.00970   0.00680
       5   721  13  13.01754   0.01754  -0.00000    2   0.00970  -0.00680
       6   721  22  21.94239  -0.05761  -0.00000    2   0.00970  -0.00680
       7   721  23  23.03245   0.03245  -0.00000    2   0.00970  -0.00680
       8   721  24  24.11309   0.11309   0.00000    2   0.00970  -0.00680

     total energy       -3090.30455592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751039
 *******************************************************************************

     rms-error for type  1:  V =  7.8726D-04     B =  1.9774D-05
     rms-error for type  2:  V =  2.2811D-03     B =  1.7798D-04
     rms-error for type  3:  V =  9.0795D-04     B =  4.3673D-05
     rms-error for type  4:  V =  7.9501D-04     B =  2.2935D-04
     rms-error for type  5:  V =  1.1970D-03     B =  4.4600D-05
     rms-error for type  6:  V =  1.5627D-03     B =  6.3393D-05
     rms-error for type  7:  V =  1.0800D-03     B =  1.9327D-04
     rms-error for type  8:  V =  5.5821D-03     B =  1.6231D-04
     iter. 121     average:  V =  5.5821D-03     B =  2.2935D-04

     execution time for last iteration        13.429 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.558E-02 0.229E-03 EF  0.70086  0.00000 D  27.296 M   0.0080  -0.0003
     ETOT      -3090.30455592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386345     2     2    core     -
          Al     1  13   2  s  1/2      -6.750485     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616371     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126728     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682607
          Ti     2  22   2  p  3/2     -31.259605     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364681     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680994
          Ti     2  22   3  p  3/2      -1.632914     6    18    core     -

          V      3  23   1  s  1/2    -392.027019     2     2    core     -
          V      3  23   2  s  1/2     -42.982326     2     4    core     -
          V      3  23   2  p  1/2     -36.106691
          V      3  23   2  p  3/2     -35.586398     6    10    core     -
          V      3  23   3  s  1/2      -3.929493     2    12    core     -
          V      3  23   3  p  1/2      -2.073455
          V      3  23   3  p  3/2      -2.012039     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202557     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048118     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736319
          Cr     4  24   2  p  3/2     -40.102728     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487787     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457554
          Cr     4  24   3  p  3/2      -2.380853     6    18    core     -

          Al     5  13   1  s  1/2    -109.415268     2     2    core     -
          Al     5  13   2  s  1/2      -6.771754     2     4    core     -
          Al     5  13   2  p  1/2      -4.015072
          Al     5  13   2  p  3/2      -3.982714     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650023     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162969     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718561
          Ti     6  22   2  p  3/2     -31.295573     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393360     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707634
          Ti     6  22   3  p  3/2      -1.659351     6    18    core     -

          V      7  23   1  s  1/2    -392.057587     2     2    core     -
          V      7  23   2  s  1/2     -43.013584     2     4    core     -
          V      7  23   2  p  1/2     -36.137856
          V      7  23   2  p  3/2     -35.617567     6    10    core     -
          V      7  23   3  s  1/2      -3.955844     2    12    core     -
          V      7  23   3  p  1/2      -2.098430
          V      7  23   3  p  3/2      -2.036854     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221437     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065755     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754055
          Cr     8  24   2  p  3/2     -40.120455     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503619     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472647
          Cr     8  24   3  p  3/2      -2.395852     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634856      -345271.228    -0.997
   1   1s1/2  1/2  -1   2    -109.38634110       345271.234     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048869       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75048062        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122881        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122564        -1181.506    -0.333
   1   2p1/2 -1/2   1   5      -3.99354248        -6004.508     0.333
   1   2p3/2  1/2  -2   3      -3.96122248         1180.924     0.333
   1   2p1/2  1/2   1   3      -3.99354565         6005.089    -0.333
   1   2p3/2  3/2  -2   2      -3.96121931         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61637312     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61636986      1761355.713     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12680285      -154129.698    -0.999
   2   2s1/2  1/2  -1   3     -38.12665413       154130.497     0.999
                                                      0.800    -0.000

   2   2p3/2 -3/2  -2  10     -31.25966444       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25962486        -8617.536    -0.333
   2   2p1/2 -1/2   1   5     -31.68258765       -45066.253     0.332
   2   2p3/2  1/2  -2   3     -31.25958529         8613.485     0.333
   2   2p1/2  1/2   1   3     -31.68262647        45070.167    -0.332
   2   2p3/2  3/2  -2   2     -31.25954573        25846.597     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36490025       -21218.349    -1.000
   2   3s1/2  1/2  -1   3      -3.36446244        21218.241     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.63313049        -2965.649    -1.000
   2   3p3/2 -1/2  -2   4      -1.63298520         -996.146    -0.325
   2   3p1/2 -1/2   1   5      -1.68092256        -5178.266     0.325
   2   3p3/2  1/2  -2   3      -1.63284078          981.140     0.341
   2   3p1/2  1/2   1   3      -1.68106718         5193.297    -0.341
   2   3p3/2  3/2  -2   3      -1.63269722         2965.621     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.707
                                      (S)             0.712
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000354

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702139     -2023733.215    -0.991
   3   1s1/2  1/2  -1   2    -392.02701644      2023733.293     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98258945      -180156.575    -0.998
   3   2s1/2  1/2  -1   3     -42.98206253       180159.465     0.998
                                                      2.889    -0.000

   3   2p3/2 -3/2  -2   9     -35.58660628       -30275.879    -0.998
   3   2p3/2 -1/2  -2   3     -35.58646765       -10098.806    -0.332
   3   2p1/2 -1/2   1   5     -36.10662340       -53007.006     0.331
   3   2p3/2  1/2  -2   3     -35.58632909        10085.292     0.333
   3   2p1/2  1/2   1   3     -36.10675910        53020.024    -0.332
   3   2p3/2  3/2  -2   3     -35.58619060        30276.368     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017881       -25386.087    -1.000
   3   3s1/2  1/2  -1   3      -3.92880752        25385.194     1.000
                                                     -0.893     0.000

   3   3p3/2 -3/2  -2  14      -2.01271034        -3598.725    -1.000
   3   3p3/2 -1/2  -2   4      -2.01225626        -1222.356    -0.314
   3   3p1/2 -1/2   1   5      -2.07323725        -6298.173     0.313
   3   3p3/2  1/2  -2   3      -2.01180885         1178.134     0.352
   3   3p1/2  1/2   1   3      -2.07368597         6342.600    -0.352
   3   3p3/2  3/2  -2   3      -2.01136784         3598.516     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.063
                                      (S)             2.074
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20256128     -2312158.953    -0.990
   4   1s1/2  1/2  -1   2    -430.20255179      2312159.105     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04854727      -209106.454    -0.998
   4   2s1/2  1/2  -1   3     -48.04768898       209111.204     0.998
                                                      4.750    -0.000

   4   2p3/2 -3/2  -2   9     -40.10306553       -35186.045    -0.998
   4   2p3/2 -1/2  -2   3     -40.10284062       -11739.297    -0.332
   4   2p1/2 -1/2   1   5     -40.73620955       -61872.870     0.331
   4   2p3/2  1/2  -2   3     -40.10261586        11718.367     0.334
   4   2p1/2  1/2   1   3     -40.73642938        61892.986    -0.333
   4   2p3/2  3/2  -2   3     -40.10239127        35186.847     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48879597       -29939.811    -1.000
   4   3s1/2  1/2  -1   3      -4.48677757        29937.776     1.000
                                                     -2.036     0.000

   4   3p3/2 -3/2  -2  14      -2.38183501        -4284.340    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116928        -1460.055    -0.310
   4   3p1/2 -1/2   1   5      -2.45723645        -7529.573     0.310
   4   3p3/2  1/2  -2   4      -2.38051504         1398.329     0.356
   4   3p1/2  1/2   1   4      -2.45789361         7591.756    -0.355
   4   3p3/2  3/2  -2   3      -2.37987173         4283.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.854
                                      (S)             2.867
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000244

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526688      -345275.734    -0.997
   5   1s1/2  1/2  -1   2    -109.41526901       345275.742     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175405       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175469        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271398        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271412        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01507207        -6011.274     0.333
   5   2p3/2  1/2  -2   3      -3.98271427         1182.512     0.333
   5   2p1/2  1/2   1   3      -4.01507192         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271441         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65002544     -1761353.560    -0.992
   6   1s1/2  1/2  -1   2    -355.65002054      1761353.581     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16297496      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16296299       154128.640     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557891       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29557508        -8615.472    -0.333
   6   2p1/2 -1/2   1   5     -31.71855928       -45066.765     0.332
   6   2p3/2  1/2  -2   3     -31.29557125         8615.079     0.333
   6   2p1/2  1/2   1   3     -31.71856308        45067.152    -0.332
   6   2p3/2  3/2  -2   2     -31.29556741        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337975       -21260.942    -1.000
   6   3s1/2  1/2  -1   3      -3.39334086        21260.970     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65937206        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935816         -992.567    -0.332
   6   3p1/2 -1/2   1   5      -1.70762693        -5202.037     0.332
   6   3p3/2  1/2  -2   3      -1.65934427          991.126     0.334
   6   3p1/2  1/2   1   3      -1.70764076         5203.464    -0.334
   6   3p3/2  3/2  -2   3      -1.65933038         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758889     -2023733.676    -0.991
   7   1s1/2  1/2  -1   2    -392.05758602      2023733.678     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353995      -180158.378    -0.998
   7   2s1/2  1/2  -1   3     -43.01362890       180157.875     0.998
                                                     -0.503     0.000

   7   2p3/2 -3/2  -2   9     -35.61753228       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755517       -10090.873    -0.333
   7   2p1/2 -1/2   1   5     -36.13786707       -53014.307     0.332
   7   2p3/2  1/2  -2   3     -35.61757807        10093.106     0.333
   7   2p1/2  1/2   1   3     -36.13784469        53012.162    -0.332
   7   2p3/2  3/2  -2   2     -35.61760096        30275.925     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573064       -25417.308    -1.000
   7   3s1/2  1/2  -1   3      -3.95595707        25417.489     1.000
                                                      0.181    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674468        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681757        -1198.540    -0.336
   7   3p1/2 -1/2   1   5      -2.09846721        -6337.910     0.336
   7   3p3/2  1/2  -2   3      -2.03689063         1205.757     0.330
   7   3p1/2  1/2   1   3      -2.09839386         6330.646    -0.330
   7   3p3/2  3/2  -2   3      -2.03696386         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.319
                                      (S)            -0.321
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143068     -2312162.819    -0.990
   8   1s1/2  1/2  -1   2    -430.22144376      2312162.376     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06439520      -209118.026    -0.998
   8   2s1/2  1/2  -1   3     -48.06711546       209102.883     0.998
                                                    -15.142     0.000

   8   2p3/2 -3/2  -2   9     -40.11938967       -35188.148    -0.998
   8   2p3/2 -1/2  -2   4     -40.12009839       -11696.050    -0.336
   8   2p1/2 -1/2   1   5     -40.75440371       -61915.299     0.335
   8   2p3/2  1/2  -2   3     -40.12080866        11762.190     0.330
   8   2p1/2  1/2   1   3     -40.75370916        61851.756    -0.329
   8   2p3/2  3/2  -2   3     -40.12152048        35185.590     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50043053       -29951.379    -1.000
   8   3s1/2  1/2  -1   3      -4.50680786        29957.961     1.000
                                                      6.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.39275339        -4287.646    -1.000
   8   3p3/2 -1/2  -2   4      -2.39471074        -1343.283    -0.402
   8   3p1/2 -1/2   1   5      -2.47379338        -7655.968     0.402
   8   3p3/2  1/2  -2   4      -2.39677062         1538.561     0.259
   8   3p1/2  1/2   1   4      -2.47172402         7459.202    -0.258
   8   3p3/2  3/2  -2   3      -2.39895101         4289.135     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.965
                                      (S)            -9.004
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000589


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341199351
                  INT       -0.0341199351     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000804518
                  INT       -0.0000804518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028847
                  INT        0.0000028847     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119524378
                  INT       -0.0119524378     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007847864
                  INT       -0.0007847864     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000345767
                  INT       -0.0000345767     RAT   1.0000000000
 IT   3  charge   DNS        0.0100866888
                  INT        0.0100866888     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017646192
                  INT       -0.0017646192     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000292374
                  INT        0.0000292374     RAT   1.0000000000
 IT   4  charge   DNS        0.0164508416
                  INT        0.0164508416     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015176231
                  INT       -0.0015176231     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040544
                  INT       -0.0000040544     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338842439
                  INT       -0.0338842439     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001358810
                  INT       -0.0001358810     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004915
                  INT        0.0000004915     RAT   0.9999999998
 IT   6  charge   DNS       -0.0561783801
                  INT       -0.0561783801     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004519681
                  INT       -0.0004519681     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017133
                  INT        0.0000017133     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559261862
                  INT       -0.0559261862     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001646684
                  INT       -0.0001646684     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000410013
                  INT       -0.0000410013     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451295070
                  INT       -0.0451295070     RAT   1.0000000000
 IT   8  spin     DNS        0.0023003379
                  INT        0.0023003379     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002439413
                  INT       -0.0002439413     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998971454
 <SCF>:     TOTDOSEF    27.2932819526  TOTDOSEFX   27.2932819526

 <CHRDNS>:  TOTNOS       8.9998971454  DQ          -0.0001028546
 <CHRDNS>:  TOTDOS      27.2932819526  TOTDOSX     27.2932819526


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010285 els.
 E_F CORRECTION      0.00000377
 NEW FERMI ENERGY    0.70086470


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3717   1.5323    0.0125  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3433   0.3159    0.0194   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1742   2.9603    0.0370   0.0000  -0.00032 -0.00001    -0.64 v+c   -0.63
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.28 s      0.71
  p    2.3179   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4662   2.6102   -0.3433  -0.0068   0.01899 -0.00011    -0.00 cor    0.71
  f    0.3588   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2716   3.8944   -0.3407  -0.0073   0.01893 -0.00012    -1.31 v+c   -0.60
 E_band         2.23390890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.07
  p    2.1349   0.7211    0.0023  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9429   3.5949   -0.1018  -0.0211   0.00512  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5496   4.9862   -0.0946  -0.0220   0.00510  0.00030    -2.06 v+c    0.00
 E_band         2.88158834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.63 s      2.87
  p    2.0659   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5970    0.0978  -0.0300  -0.00311  0.00026     0.22 cor    2.85
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1174   6.0631    0.1066  -0.0311  -0.00311  0.00025    -2.41 v+c    0.44
 E_band         3.50848965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2432   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7618   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0122  -0.0009   0.00026 -0.00000     0.48 v+c    0.49
 E_band         1.25933478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.27 s      0.09
  p    1.6830   0.7343    0.0073  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6701   2.5893    0.1205  -0.0010  -0.00576  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8724   3.9425    0.1315  -0.0018  -0.00599  0.00001    -0.26 v+c   -0.17
 E_band         2.15480904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.08 s     -0.32
  p    1.6112   0.7912    0.0083  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8829   3.5850    0.2244   0.0044  -0.00839 -0.00019    -0.07 cor   -0.32
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0047   5.0326    0.2363   0.0038  -0.00862 -0.00019     0.02 v+c   -0.30
 E_band         2.79592281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6182    0.0035   0.0009  -0.00000 -0.00000     5.06 s     -9.00
  p    1.6038   0.8217    0.0076   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6358   4.6085    0.4556   0.0914   0.02547 -0.00147    -0.95 cor   -8.96
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7444   6.1118    0.4670   0.0929   0.02526 -0.00148     4.09 v+c   -4.88
 E_band         3.44817410 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2933   9.0000             0.0080           -0.00027
 E_band         4.87953561 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960335412688986     
 <SCF>:   QEL    21.894428892010001     
 <SCF>:   QEL    22.986162571096322     
 <SCF>:   QEL    24.063134186357491     
 <SCF>:   QEL    13.017577917507477     
 <SCF>:   QEL    21.942547358606639     
 <SCF>:   QEL    23.032592478495676     
 <SCF>:   QEL    24.111808049819476     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00953   0.00667
       2   721  22  21.89443  -0.10557   0.00000    1  -0.00953   0.00667
       3   721  23  22.98616  -0.01384  -0.00000    1  -0.00953   0.00667
       4   721  24  24.06313   0.06313   0.00000    1  -0.00953   0.00667
       5   721  13  13.01758   0.01758   0.00000    2   0.00953  -0.00667
       6   721  22  21.94255  -0.05745  -0.00000    2   0.00953  -0.00667
       7   721  23  23.03259   0.03259  -0.00000    2   0.00953  -0.00667
       8   721  24  24.11181   0.11181  -0.00000    2   0.00953  -0.00667

     total energy       -3090.30455561

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751041
 *******************************************************************************

     rms-error for type  1:  V =  9.5006D-04     B =  1.8850D-05
     rms-error for type  2:  V =  1.6735D-04     B =  1.7349D-04
     rms-error for type  3:  V =  1.1627D-03     B =  4.1949D-05
     rms-error for type  4:  V =  1.3112D-03     B =  2.2576D-04
     rms-error for type  5:  V =  1.2076D-03     B =  4.3330D-05
     rms-error for type  6:  V =  2.3170D-03     B =  6.1782D-05
     rms-error for type  7:  V =  2.5312D-03     B =  1.9054D-04
     rms-error for type  8:  V =  8.6316D-03     B =  1.6360D-04
     iter. 122     average:  V =  8.6316D-03     B =  2.2576D-04

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.863E-02 0.226E-03 EF  0.70086  0.00000 D  27.293 M   0.0080  -0.0003
     ETOT      -3090.30455561    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750486     2     4    core     -
          Al     1  13   2  p  1/2      -3.993545
          Al     1  13   2  p  3/2      -3.961225     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616369     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126726     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682605
          Ti     2  22   2  p  3/2     -31.259603     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364680     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680993
          Ti     2  22   3  p  3/2      -1.632912     6    18    core     -

          V      3  23   1  s  1/2    -392.027013     2     2    core     -
          V      3  23   2  s  1/2     -42.982320     2     4    core     -
          V      3  23   2  p  1/2     -36.106685
          V      3  23   2  p  3/2     -35.586392     6    10    core     -
          V      3  23   3  s  1/2      -3.929489     2    12    core     -
          V      3  23   3  p  1/2      -2.073451
          V      3  23   3  p  3/2      -2.012035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202548     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048110     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736311
          Cr     4  24   2  p  3/2     -40.102720     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487781     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457548
          Cr     4  24   3  p  3/2      -2.380848     6    18    core     -

          Al     5  13   1  s  1/2    -109.415266     2     2    core     -
          Al     5  13   2  s  1/2      -6.771752     2     4    core     -
          Al     5  13   2  p  1/2      -4.015070
          Al     5  13   2  p  3/2      -3.982712     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650017     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162964     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718556
          Ti     6  22   2  p  3/2     -31.295568     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393356     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707629
          Ti     6  22   3  p  3/2      -1.659347     6    18    core     -

          V      7  23   1  s  1/2    -392.057581     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617560     6    10    core     -
          V      7  23   3  s  1/2      -3.955838     2    12    core     -
          V      7  23   3  p  1/2      -2.098425
          V      7  23   3  p  3/2      -2.036849     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221466     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065784     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754083
          Cr     8  24   2  p  3/2     -40.120484     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503642     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472670
          Cr     8  24   3  p  3/2      -2.395875     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634976      -345271.228    -0.997
   1   1s1/2  1/2  -1   2    -109.38634229       345271.234     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048993       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75048186        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96123008        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122690        -1181.506    -0.333
   1   2p1/2 -1/2   1   5      -3.99354373        -6004.507     0.333
   1   2p3/2  1/2  -2   3      -3.96122373         1180.924     0.333
   1   2p1/2  1/2   1   3      -3.99354691         6005.089    -0.333
   1   2p3/2  3/2  -2   2      -3.96122056         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61637067     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61636740      1761355.713     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12680034      -154129.698    -0.999
   2   2s1/2  1/2  -1   3     -38.12665185       154130.496     0.999
                                                      0.798    -0.000

   2   2p3/2 -3/2  -2  10     -31.25966194       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25962242        -8617.533    -0.333
   2   2p1/2 -1/2   1   5     -31.68258527       -45066.256     0.332
   2   2p3/2  1/2  -2   3     -31.25958291         8613.488     0.333
   2   2p1/2  1/2   1   3     -31.68262403        45070.164    -0.332
   2   2p3/2  3/2  -2   2     -31.25954340        25846.596     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36489837       -21218.347    -1.000
   2   3s1/2  1/2  -1   3      -3.36446124        21218.239     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.63312872        -2965.649    -1.000
   2   3p3/2 -1/2  -2   4      -1.63298365         -996.134    -0.325
   2   3p1/2 -1/2   1   5      -1.68092123        -5178.277     0.325
   2   3p3/2  1/2  -2   3      -1.63283946          981.151     0.341
   2   3p1/2  1/2   1   3      -1.68106562         5193.285    -0.341
   2   3p3/2  3/2  -2   3      -1.63269612         2965.620     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.706
                                      (S)             0.711
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000353

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701512     -2023733.215    -0.991
   3   1s1/2  1/2  -1   2    -392.02701016      2023733.293     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98258318      -180156.575    -0.998
   3   2s1/2  1/2  -1   3     -42.98205638       180159.463     0.998
                                                      2.889    -0.000

   3   2p3/2 -3/2  -2   9     -35.58660000       -30275.879    -0.998
   3   2p3/2 -1/2  -2   3     -35.58646139       -10098.804    -0.332
   3   2p1/2 -1/2   1   5     -36.10661717       -53007.007     0.331
   3   2p3/2  1/2  -2   3     -35.58632287        10085.294     0.333
   3   2p1/2  1/2   1   3     -36.10675284        53020.023    -0.332
   3   2p3/2  3/2  -2   3     -35.58618441        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017404       -25386.082    -1.000
   3   3s1/2  1/2  -1   3      -3.92880307        25385.189     1.000
                                                     -0.893     0.000

   3   3p3/2 -3/2  -2  14      -2.01270576        -3598.724    -1.000
   3   3p3/2 -1/2  -2   4      -2.01225179        -1222.350    -0.314
   3   3p1/2 -1/2   1   5      -2.07323285        -6298.176     0.313
   3   3p3/2  1/2  -2   3      -2.01180449         1178.138     0.352
   3   3p1/2  1/2   1   3      -2.07368147         6342.592    -0.352
   3   3p3/2  3/2  -2   3      -2.01136358         3598.515     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.062
                                      (S)             2.074
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255295     -2312158.953    -0.990
   4   1s1/2  1/2  -1   2    -430.20254346      2312159.105     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853964      -209106.449    -0.998
   4   2s1/2  1/2  -1   3     -48.04768054       209111.204     0.998
                                                      4.755    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305774       -35186.045    -0.998
   4   2p3/2 -1/2  -2   3     -40.10283262       -11739.306    -0.332
   4   2p1/2 -1/2   1   5     -40.73620133       -61872.860     0.331
   4   2p3/2  1/2  -2   3     -40.10260765        11718.357     0.334
   4   2p1/2  1/2   1   3     -40.73642137        61892.995    -0.333
   4   2p3/2  3/2  -2   3     -40.10238285        35186.847     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48879112       -29939.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48677078        29937.767     1.000
                                                     -2.038     0.000

   4   3p3/2 -3/2  -2  14      -2.38183036        -4284.338    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116397        -1460.086    -0.310
   4   3p1/2 -1/2   1   5      -2.45723052        -7529.538     0.310
   4   3p3/2  1/2  -2   4      -2.38050911         1398.301     0.356
   4   3p1/2  1/2   1   4      -2.45788832         7591.781    -0.356
   4   3p3/2  3/2  -2   3      -2.37986519         4283.880     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.857
                                      (S)             2.869
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000244

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526467      -345275.734    -0.997
   5   1s1/2  1/2  -1   2    -109.41526681       345275.741     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175198       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175262        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271192        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271207        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01507001        -6011.274     0.333
   5   2p3/2  1/2  -2   3      -3.98271221         1182.512     0.333
   5   2p1/2  1/2   1   3      -4.01506987         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271235         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001981     -1761353.559    -0.992
   6   1s1/2  1/2  -1   2    -355.65001492      1761353.580     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296969      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295766       154128.639     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557359       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556974        -8615.473    -0.333
   6   2p1/2 -1/2   1   5     -31.71855392       -45066.764     0.332
   6   2p3/2  1/2  -2   3     -31.29556590         8615.078     0.333
   6   2p1/2  1/2   1   3     -31.71855774        45067.152    -0.332
   6   2p3/2  3/2  -2   2     -31.29556205        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337532       -21260.940    -1.000
   6   3s1/2  1/2  -1   3      -3.39333628        21260.967     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936774        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935378         -992.569    -0.332
   6   3p1/2 -1/2   1   5      -1.70762249        -5202.033     0.332
   6   3p3/2  1/2  -2   3      -1.65933984          991.123     0.334
   6   3p1/2  1/2   1   3      -1.70763637         5203.466    -0.334
   6   3p3/2  3/2  -2   3      -1.65932590         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000082

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758205     -2023733.676    -0.991
   7   1s1/2  1/2  -1   2    -392.05757918      2023733.677     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353316      -180158.378    -0.998
   7   2s1/2  1/2  -1   3     -43.01362267       180157.872     0.998
                                                     -0.506     0.000

   7   2p3/2 -3/2  -2   9     -35.61752551       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754854       -10090.866    -0.333
   7   2p1/2 -1/2   1   5     -36.13786058       -53014.314     0.332
   7   2p3/2  1/2  -2   3     -35.61757158        10093.113     0.333
   7   2p1/2  1/2   1   3     -36.13783805        53012.155    -0.332
   7   2p3/2  3/2  -2   2     -35.61759462        30275.925     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572455       -25417.304    -1.000
   7   3s1/2  1/2  -1   3      -3.95595242        25417.486     1.000
                                                      0.182    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673872        -3606.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681208        -1198.517    -0.336
   7   3p1/2 -1/2   1   5      -2.09846218        -6337.932     0.336
   7   3p3/2  1/2  -2   3      -2.03688561         1205.780     0.330
   7   3p1/2  1/2   1   3      -2.09838836         6330.621    -0.330
   7   3p3/2  3/2  -2   3      -2.03695931         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.321
                                      (S)            -0.323
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22145989     -2312162.820    -0.990
   8   1s1/2  1/2  -1   2    -430.22147298      2312162.377     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06442313      -209118.033    -0.998
   8   2s1/2  1/2  -1   3     -48.06714425       209102.886     0.998
                                                    -15.147     0.000

   8   2p3/2 -3/2  -2   9     -40.11941785       -35188.149    -0.998
   8   2p3/2 -1/2  -2   4     -40.12012679       -11696.040    -0.336
   8   2p1/2 -1/2   1   5     -40.75443236       -61915.310     0.335
   8   2p3/2  1/2  -2   3     -40.12083729        11762.201     0.330
   8   2p1/2  1/2   1   3     -40.75373759        61851.747    -0.329
   8   2p3/2  3/2  -2   3     -40.12154934        35185.591     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50045248       -29951.399    -1.000
   8   3s1/2  1/2  -1   3      -4.50683180        29957.983     1.000
                                                      6.584    -0.000

   8   3p3/2 -3/2  -2  14      -2.39277479        -4287.650    -1.000
   8   3p3/2 -1/2  -2   4      -2.39473272        -1343.261    -0.402
   8   3p1/2 -1/2   1   5      -2.47381622        -7656.000     0.402
   8   3p3/2  1/2  -2   4      -2.39679323         1538.600     0.259
   8   3p1/2  1/2   1   4      -2.47174622         7459.172    -0.258
   8   3p3/2  3/2  -2   3      -2.39897434         4289.139     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.967
                                      (S)            -9.006
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000589


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341215031
                  INT       -0.0341215031     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000803788
                  INT       -0.0000803788     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028870
                  INT        0.0000028870     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119541971
                  INT       -0.0119541971     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007858675
                  INT       -0.0007858675     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000345459
                  INT       -0.0000345459     RAT   1.0000000000
 IT   3  charge   DNS        0.0100746831
                  INT        0.0100746831     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017656585
                  INT       -0.0017656585     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000292773
                  INT        0.0000292773     RAT   1.0000000000
 IT   4  charge   DNS        0.0164376944
                  INT        0.0164376944     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015184288
                  INT       -0.0015184288     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040380
                  INT       -0.0000040380     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338857781
                  INT       -0.0338857781     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001359279
                  INT       -0.0001359279     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004909
                  INT        0.0000004909     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561837411
                  INT       -0.0561837411     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004519823
                  INT       -0.0004519823     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016879
                  INT        0.0000016879     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559321487
                  INT       -0.0559321487     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001641092
                  INT       -0.0001641092     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000410880
                  INT       -0.0000410880     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451167334
                  INT       -0.0451167334     RAT   1.0000000000
 IT   8  spin     DNS        0.0023033089
                  INT        0.0023033089     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002440762
                  INT       -0.0002440762     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000231090
 <SCF>:     TOTDOSEF    27.2937820815  TOTDOSEFX   27.2937820815

 <CHRDNS>:  TOTNOS       9.0000231090  DQ           0.0000231090
 <CHRDNS>:  TOTDOS      27.2937820815  TOTDOSX     27.2937820815


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002311 els.
 E_F CORRECTION     -0.00000085
 NEW FERMI ENERGY    0.70086386


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3717   1.5323    0.0125  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0194   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0371   0.0000  -0.00032 -0.00001    -0.64 v+c   -0.64
 E_band         1.28607492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.28 s      0.71
  p    2.3176   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4631   2.6102   -0.3434  -0.0068   0.01901 -0.00011    -0.00 cor    0.71
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2683   3.8944   -0.3408  -0.0073   0.01895 -0.00012    -1.31 v+c   -0.60
 E_band         2.23386216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.07
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9412   3.5947   -0.1018  -0.0211   0.00513  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5477   4.9860   -0.0946  -0.0220   0.00511  0.00030    -2.06 v+c    0.00
 E_band         2.88149346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.63 s      2.87
  p    2.0658   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5919   4.5968    0.0980  -0.0301  -0.00312  0.00026     0.22 cor    2.86
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1169   6.0630    0.1068  -0.0311  -0.00311  0.00025    -2.41 v+c    0.44
 E_band         3.50838279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00041 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.49
 E_band         1.25932954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.27 s      0.09
  p    1.6828   0.7343    0.0074  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1206  -0.0010  -0.00577  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9425    0.1316  -0.0018  -0.00599  0.00001    -0.26 v+c   -0.17
 E_band         2.15476653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.08 s     -0.32
  p    1.6111   0.7912    0.0083  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8839   3.5849    0.2246   0.0044  -0.00839 -0.00019    -0.07 cor   -0.32
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0056   5.0325    0.2366   0.0038  -0.00862 -0.00019     0.02 v+c   -0.30
 E_band         2.79585922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6182    0.0035   0.0009  -0.00000 -0.00000     5.06 s     -9.01
  p    1.6037   0.8217    0.0076   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6390   4.6092    0.4557   0.0914   0.02553 -0.00147    -0.95 cor   -8.97
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7475   6.1125    0.4671   0.0930   0.02532 -0.00148     4.09 v+c   -4.88
 E_band         3.44855484 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2938   9.0000             0.0080           -0.00027
 E_band         4.87953210 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960336995196984     
 <SCF>:   QEL    21.894360937397177     
 <SCF>:   QEL    22.986011937060820     
 <SCF>:   QEL    24.062952848434897     
 <SCF>:   QEL    13.017564677042158     
 <SCF>:   QEL    21.942471256949737     
 <SCF>:   QEL    23.032476331468477     
 <SCF>:   QEL    24.112479562514626     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98601  -0.01399  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94247  -0.05753  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03248   0.03248   0.00000    2   0.00961  -0.00673
       8   721  24  24.11248   0.11248  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  8.6568D-05     B =  1.8363D-05
     rms-error for type  2:  V =  1.7572D-04     B =  1.7044D-04
     rms-error for type  3:  V =  2.2274D-04     B =  4.0440D-05
     rms-error for type  4:  V =  4.6051D-05     B =  2.2504D-04
     rms-error for type  5:  V =  1.4226D-04     B =  4.2888D-05
     rms-error for type  6:  V =  4.6876D-04     B =  6.1111D-05
     rms-error for type  7:  V =  1.7607D-04     B =  1.8967D-04
     rms-error for type  8:  V =  1.0691D-03     B =  1.6434D-04
     iter. 123     average:  V =  1.0691D-03     B =  2.2504D-04

     execution time for last iteration        13.421 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.107E-02 0.225E-03 EF  0.70086 -0.00000 D  27.294 M   0.0080  -0.0003
     ETOT      -3090.30455592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750486     2     4    core     -
          Al     1  13   2  p  1/2      -3.993545
          Al     1  13   2  p  3/2      -3.961225     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616366     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126723     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682602
          Ti     2  22   2  p  3/2     -31.259600     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364678     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680991
          Ti     2  22   3  p  3/2      -1.632911     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929487     2    12    core     -
          V      3  23   3  p  1/2      -2.073449
          V      3  23   3  p  3/2      -2.012033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202546     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048108     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736309
          Cr     4  24   2  p  3/2     -40.102718     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487780     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457547
          Cr     4  24   3  p  3/2      -2.380847     6    18    core     -

          Al     5  13   1  s  1/2    -109.415264     2     2    core     -
          Al     5  13   2  s  1/2      -6.771751     2     4    core     -
          Al     5  13   2  p  1/2      -4.015069
          Al     5  13   2  p  3/2      -3.982711     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650014     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162961     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393354     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707627
          Ti     6  22   3  p  3/2      -1.659345     6    18    core     -

          V      7  23   1  s  1/2    -392.057579     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137848
          V      7  23   2  p  3/2     -35.617559     6    10    core     -
          V      7  23   3  s  1/2      -3.955838     2    12    core     -
          V      7  23   3  p  1/2      -2.098425
          V      7  23   3  p  3/2      -2.036849     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221461     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065778     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754078
          Cr     8  24   2  p  3/2     -40.120478     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472667
          Cr     8  24   3  p  3/2      -2.395872     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634938      -345271.227    -0.997
   1   1s1/2  1/2  -1   2    -109.38634190       345271.233     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048968       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75048158        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122986        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122668        -1181.507    -0.333
   1   2p1/2 -1/2   1   5      -3.99354350        -6004.507     0.333
   1   2p3/2  1/2  -2   3      -3.96122350         1180.923     0.333
   1   2p1/2  1/2   1   3      -3.99354668         6005.090    -0.333
   1   2p3/2  3/2  -2   2      -3.96122032         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636781     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61636452      1761355.714     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12679718      -154129.698    -0.999
   2   2s1/2  1/2  -1   3     -38.12664923       154130.494     0.999
                                                      0.795    -0.000

   2   2p3/2 -3/2  -2  10     -31.25965883       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25961945        -8617.526    -0.333
   2   2p1/2 -1/2   1   5     -31.68258244       -45066.262     0.332
   2   2p3/2  1/2  -2   3     -31.25958008         8613.495     0.333
   2   2p1/2  1/2   1   3     -31.68262106        45070.156    -0.332
   2   2p3/2  3/2  -2   2     -31.25954072        25846.596     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36489564       -21218.343    -1.000
   2   3s1/2  1/2  -1   3      -3.36446019        21218.236     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.63312611        -2965.648    -1.000
   2   3p3/2 -1/2  -2   4      -1.63298161         -996.104    -0.325
   2   3p1/2 -1/2   1   5      -1.68091971        -5178.306     0.325
   2   3p3/2  1/2  -2   3      -1.63283796          981.179     0.341
   2   3p1/2  1/2   1   3      -1.68106355         5193.256    -0.341
   2   3p3/2  3/2  -2   3      -1.63269518         2965.619     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.703
                                      (S)             0.708
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000352

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701251     -2023733.215    -0.991
   3   1s1/2  1/2  -1   2    -392.02700754      2023733.293     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98258018      -180156.575    -0.998
   3   2s1/2  1/2  -1   3     -42.98205369       180159.462     0.998
                                                      2.887    -0.000

   3   2p3/2 -3/2  -2   9     -35.58659705       -30275.879    -0.998
   3   2p3/2 -1/2  -2   3     -35.58645852       -10098.800    -0.332
   3   2p1/2 -1/2   1   5     -36.10661438       -53007.011     0.331
   3   2p3/2  1/2  -2   3     -35.58632007        10085.298     0.333
   3   2p1/2  1/2   1   3     -36.10674997        53020.019    -0.332
   3   2p3/2  3/2  -2   3     -35.58618170        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017171       -25386.078    -1.000
   3   3s1/2  1/2  -1   3      -3.92880154        25385.186     1.000
                                                     -0.892     0.000

   3   3p3/2 -3/2  -2  14      -2.01270355        -3598.723    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224984        -1222.336    -0.314
   3   3p1/2 -1/2   1   5      -2.07323113        -6298.189     0.313
   3   3p3/2  1/2  -2   3      -2.01180279         1178.150     0.352
   3   3p1/2  1/2   1   3      -2.07367950         6342.579    -0.352
   3   3p3/2  3/2  -2   3      -2.01136213         3598.514     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.061
                                      (S)             2.073
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255078     -2312158.953    -0.990
   4   1s1/2  1/2  -1   2    -430.20254130      2312159.105     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853862      -209106.442    -0.998
   4   2s1/2  1/2  -1   3     -48.04767751       209111.208     0.998
                                                      4.766    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305646       -35186.043    -0.998
   4   2p3/2 -1/2  -2   3     -40.10283081       -11739.331    -0.332
   4   2p1/2 -1/2   1   5     -40.73619900       -61872.836     0.331
   4   2p3/2  1/2  -2   3     -40.10260532        11718.333     0.334
   4   2p1/2  1/2   1   3     -40.73641956        61893.018    -0.333
   4   2p3/2  3/2  -2   3     -40.10237999        35186.848     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48879267       -29939.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48676750        29937.762     1.000
                                                     -2.042     0.000

   4   3p3/2 -3/2  -2  14      -2.38183193        -4284.338    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116392        -1460.166    -0.310
   4   3p1/2 -1/2   1   5      -2.45722899        -7529.457     0.310
   4   3p3/2  1/2  -2   4      -2.38050748         1398.233     0.356
   4   3p1/2  1/2   1   4      -2.45788836         7591.849    -0.356
   4   3p3/2  3/2  -2   3      -2.37986204         4283.878     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.864
                                      (S)             2.877
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000245

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526328      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41526541       345275.740     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175088       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175152        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271086        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271100        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01506894        -6011.274     0.333
   5   2p3/2  1/2  -2   3      -3.98271114         1182.512     0.333
   5   2p1/2  1/2   1   3      -4.01506880         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271128         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001629     -1761353.558    -0.992
   6   1s1/2  1/2  -1   2    -355.65001139      1761353.580     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296683      -154128.596    -0.999
   6   2s1/2  1/2  -1   2     -38.16295469       154128.638     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557065       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556677        -8615.474    -0.333
   6   2p1/2 -1/2   1   5     -31.71855092       -45066.762     0.332
   6   2p3/2  1/2  -2   3     -31.29556289         8615.077     0.333
   6   2p1/2  1/2   1   3     -31.71855477        45067.153    -0.332
   6   2p3/2  3/2  -2   2     -31.29555902        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337335       -21260.938    -1.000
   6   3s1/2  1/2  -1   3      -3.39333392        21260.966     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936583        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935175         -992.576    -0.332
   6   3p1/2 -1/2   1   5      -1.70762032        -5202.026     0.332
   6   3p3/2  1/2  -2   3      -1.65933768          991.117     0.334
   6   3p1/2  1/2   1   3      -1.70763433         5203.472    -0.334
   6   3p3/2  3/2  -2   3      -1.65932361         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000082

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758072     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05757785      2023733.676     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353164      -180158.381    -0.998
   7   2s1/2  1/2  -1   3     -43.01362254       180157.867     0.998
                                                     -0.514     0.000

   7   2p3/2 -3/2  -2   9     -35.61752407       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754747       -10090.848    -0.333
   7   2p1/2 -1/2   1   5     -36.13785987       -53014.330     0.332
   7   2p3/2  1/2  -2   3     -35.61757088        10093.130     0.333
   7   2p1/2  1/2   1   3     -36.13783698        53012.137    -0.332
   7   2p3/2  3/2  -2   2     -35.61759428        30275.924     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572243       -25417.302    -1.000
   7   3s1/2  1/2  -1   3      -3.95595389        25417.487     1.000
                                                      0.184    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673667        -3606.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681118        -1198.460    -0.336
   7   3p1/2 -1/2   1   5      -2.09846246        -6337.989     0.336
   7   3p3/2  1/2  -2   3      -2.03688588         1205.838     0.330
   7   3p1/2  1/2   1   3      -2.09838747         6330.563    -0.330
   7   3p3/2  3/2  -2   3      -2.03696076         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.327
                                      (S)            -0.328
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22145412     -2312162.821    -0.990
   8   1s1/2  1/2  -1   2    -430.22146723      2312162.377     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06441623      -209118.037    -0.998
   8   2s1/2  1/2  -1   3     -48.06713953       209102.878     0.998
                                                    -15.159     0.000

   8   2p3/2 -3/2  -2   9     -40.11941114       -35188.150    -0.998
   8   2p3/2 -1/2  -2   4     -40.12012065       -11696.014    -0.336
   8   2p1/2 -1/2   1   5     -40.75442678       -61915.335     0.335
   8   2p3/2  1/2  -2   3     -40.12083172        11762.227     0.330
   8   2p1/2  1/2   1   3     -40.75373145        61851.721    -0.329
   8   2p3/2  3/2  -2   3     -40.12154434        35185.589     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50044712       -29951.385    -1.000
   8   3s1/2  1/2  -1   3      -4.50683149        29957.974     1.000
                                                      6.590    -0.000

   8   3p3/2 -3/2  -2  14      -2.39276980        -4287.647    -1.000
   8   3p3/2 -1/2  -2   4      -2.39472919        -1343.201    -0.402
   8   3p1/2 -1/2   1   5      -2.47381462        -7656.056     0.402
   8   3p3/2  1/2  -2   4      -2.39679132         1538.695     0.258
   8   3p1/2  1/2   1   4      -2.47174300         7459.071    -0.258
   8   3p3/2  3/2  -2   3      -2.39897424         4289.138     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.974
                                      (S)            -9.013
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000590


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341209419
                  INT       -0.0341209419     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000804678
                  INT       -0.0000804678     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028901
                  INT        0.0000028901     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119569514
                  INT       -0.0119569514     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007857045
                  INT       -0.0007857045     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000346393
                  INT       -0.0000346393     RAT   1.0000000000
 IT   3  charge   DNS        0.0100750909
                  INT        0.0100750909     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017672156
                  INT       -0.0017672156     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000292909
                  INT        0.0000292909     RAT   1.0000000000
 IT   4  charge   DNS        0.0164399381
                  INT        0.0164399381     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015199040
                  INT       -0.0015199040     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040814
                  INT       -0.0000040814     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338854580
                  INT       -0.0338854580     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001360406
                  INT       -0.0001360406     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004950
                  INT        0.0000004950     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561823820
                  INT       -0.0561823820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004523711
                  INT       -0.0004523711     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017025
                  INT        0.0000017025     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559296850
                  INT       -0.0559296850     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001637786
                  INT       -0.0001637786     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000411690
                  INT       -0.0000411690     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451143465
                  INT       -0.0451143465     RAT   1.0000000000
 IT   8  spin     DNS        0.0023050877
                  INT        0.0023050877     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002442717
                  INT       -0.0002442717     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999756473
 <SCF>:     TOTDOSEF    27.2942715452  TOTDOSEFX   27.2942715452

 <CHRDNS>:  TOTNOS       8.9999756473  DQ          -0.0000243527
 <CHRDNS>:  TOTDOS      27.2942715452  TOTDOSX     27.2942715452


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002435 els.
 E_F CORRECTION      0.00000089
 NEW FERMI ENERGY    0.70086475


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3717   1.5323    0.0125  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0194   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0371   0.0000  -0.00032 -0.00001    -0.64 v+c   -0.64
 E_band         1.28607809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.28 s      0.71
  p    2.3177   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4638   2.6102   -0.3438  -0.0068   0.01903 -0.00011    -0.00 cor    0.70
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2691   3.8944   -0.3413  -0.0073   0.01897 -0.00012    -1.30 v+c   -0.60
 E_band         2.23386067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.07
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9420   3.5947   -0.1021  -0.0211   0.00514  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5487   4.9860   -0.0949  -0.0220   0.00512  0.00030    -2.06 v+c   -0.00
 E_band         2.88149163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.63 s      2.88
  p    2.0659   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5924   4.5968    0.0982  -0.0301  -0.00313  0.00026     0.22 cor    2.86
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1176   6.0630    0.1070  -0.0312  -0.00313  0.00025    -2.42 v+c    0.45
 E_band         3.50839398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.49
 E_band         1.25933242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.27 s      0.09
  p    1.6829   0.7343    0.0074  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6706   2.5892    0.1207  -0.0010  -0.00578  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8729   3.9425    0.1317  -0.0018  -0.00600  0.00001    -0.26 v+c   -0.17
 E_band         2.15476245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.09 s     -0.33
  p    1.6112   0.7912    0.0083  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2249   0.0045  -0.00840 -0.00019    -0.07 cor   -0.33
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2369   0.0038  -0.00863 -0.00019     0.02 v+c   -0.30
 E_band         2.79587320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.07 s     -9.01
  p    1.6037   0.8217    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6386   4.6092    0.4561   0.0915   0.02554 -0.00147    -0.96 cor   -8.97
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7472   6.1125    0.4675   0.0930   0.02533 -0.00148     4.09 v+c   -4.88
 E_band         3.44854920 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0080           -0.00027
 E_band         4.87953735 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960340828905592     
 <SCF>:   QEL    21.894353807269518     
 <SCF>:   QEL    22.986002145834735     
 <SCF>:   QEL    24.062965903372646     
 <SCF>:   QEL    13.017567361134756     
 <SCF>:   QEL    21.942459186720299     
 <SCF>:   QEL    23.032494833586195     
 <SCF>:   QEL    24.112465430034696     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06297   0.06297  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01757   0.01757   0.00000    2   0.00961  -0.00673
       6   721  22  21.94246  -0.05754  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03249   0.03249  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11247   0.11247   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751041
 *******************************************************************************

     rms-error for type  1:  V =  7.4694D-05     B =  1.7347D-05
     rms-error for type  2:  V =  5.6932D-05     B =  1.6494D-04
     rms-error for type  3:  V =  7.1625D-05     B =  3.7853D-05
     rms-error for type  4:  V =  1.1480D-04     B =  2.2218D-04
     rms-error for type  5:  V =  2.0262D-04     B =  4.1686D-05
     rms-error for type  6:  V =  3.3943D-04     B =  5.9480D-05
     rms-error for type  7:  V =  4.3326D-04     B =  1.8720D-04
     rms-error for type  8:  V =  1.1911D-03     B =  1.6594D-04
     iter. 124     average:  V =  1.1911D-03     B =  2.2218D-04

     execution time for last iteration        13.410 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.119E-02 0.222E-03 EF  0.70086  0.00000 D  27.294 M   0.0080  -0.0003
     ETOT      -3090.30455590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750486     2     4    core     -
          Al     1  13   2  p  1/2      -3.993545
          Al     1  13   2  p  3/2      -3.961225     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616367     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126724     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682602
          Ti     2  22   2  p  3/2     -31.259600     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364678     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680991
          Ti     2  22   3  p  3/2      -1.632911     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586390     6    10    core     -
          V      3  23   3  s  1/2      -3.929487     2    12    core     -
          V      3  23   3  p  1/2      -2.073449
          V      3  23   3  p  3/2      -2.012033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202547     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048109     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736310
          Cr     4  24   2  p  3/2     -40.102719     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487780     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457548
          Cr     4  24   3  p  3/2      -2.380847     6    18    core     -

          Al     5  13   1  s  1/2    -109.415265     2     2    core     -
          Al     5  13   2  s  1/2      -6.771752     2     4    core     -
          Al     5  13   2  p  1/2      -4.015069
          Al     5  13   2  p  3/2      -3.982711     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650014     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162961     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393354     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707628
          Ti     6  22   3  p  3/2      -1.659345     6    18    core     -

          V      7  23   1  s  1/2    -392.057580     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617560     6    10    core     -
          V      7  23   3  s  1/2      -3.955839     2    12    core     -
          V      7  23   3  p  1/2      -2.098425
          V      7  23   3  p  3/2      -2.036849     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221462     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065779     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754079
          Cr     8  24   2  p  3/2     -40.120479     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503640     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472667
          Cr     8  24   3  p  3/2      -2.395872     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634952      -345271.227    -0.997
   1   1s1/2  1/2  -1   2    -109.38634204       345271.233     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048979       -23336.120    -1.000
   1   2s1/2  1/2  -1   3      -6.75048169        23336.115     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122995        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122677        -1181.507    -0.333
   1   2p1/2 -1/2   1   5      -3.99354360        -6004.507     0.333
   1   2p3/2  1/2  -2   3      -3.96122360         1180.923     0.333
   1   2p1/2  1/2   1   3      -3.99354678         6005.090    -0.333
   1   2p3/2  3/2  -2   2      -3.96122042         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636831     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61636503      1761355.714     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12679777      -154129.698    -0.999
   2   2s1/2  1/2  -1   3     -38.12664968       154130.494     0.999
                                                      0.796    -0.000

   2   2p3/2 -3/2  -2  10     -31.25965941       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25961999        -8617.527    -0.333
   2   2p1/2 -1/2   1   5     -31.68258294       -45066.261     0.332
   2   2p3/2  1/2  -2   3     -31.25958058         8613.493     0.333
   2   2p1/2  1/2   1   3     -31.68262160        45070.158    -0.332
   2   2p3/2  3/2  -2   2     -31.25954118        25846.596     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36489617       -21218.344    -1.000
   2   3s1/2  1/2  -1   3      -3.36446028        21218.236     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.63312662        -2965.648    -1.000
   2   3p3/2 -1/2  -2   4      -1.63298196         -996.112    -0.325
   2   3p1/2 -1/2   1   5      -1.68091993        -5178.298     0.325
   2   3p3/2  1/2  -2   3      -1.63283818          981.172     0.341
   2   3p1/2  1/2   1   3      -1.68106391         5193.263    -0.341
   2   3p3/2  3/2  -2   3      -1.63269524         2965.619     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.704
                                      (S)             0.709
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000352

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701282     -2023733.215    -0.991
   3   1s1/2  1/2  -1   2    -392.02700785      2023733.293     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98258060      -180156.575    -0.998
   3   2s1/2  1/2  -1   3     -42.98205403       180159.462     0.998
                                                      2.887    -0.000

   3   2p3/2 -3/2  -2   9     -35.58659745       -30275.879    -0.998
   3   2p3/2 -1/2  -2   3     -35.58645891       -10098.801    -0.332
   3   2p1/2 -1/2   1   5     -36.10661475       -53007.010     0.331
   3   2p3/2  1/2  -2   3     -35.58632044        10085.297     0.333
   3   2p1/2  1/2   1   3     -36.10675035        53020.020    -0.332
   3   2p3/2  3/2  -2   3     -35.58618204        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017204       -25386.079    -1.000
   3   3s1/2  1/2  -1   3      -3.92880166        25385.186     1.000
                                                     -0.892     0.000

   3   3p3/2 -3/2  -2  14      -2.01270385        -3598.723    -1.000
   3   3p3/2 -1/2  -2   4      -2.01225007        -1222.340    -0.314
   3   3p1/2 -1/2   1   5      -2.07323131        -6298.185     0.313
   3   3p3/2  1/2  -2   3      -2.01180296         1178.147     0.352
   3   3p1/2  1/2   1   3      -2.07367974         6342.583    -0.352
   3   3p3/2  3/2  -2   3      -2.01136224         3598.515     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.061
                                      (S)             2.073
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255157     -2312158.953    -0.990
   4   1s1/2  1/2  -1   2    -430.20254208      2312159.105     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853909      -209106.444    -0.998
   4   2s1/2  1/2  -1   3     -48.04767853       209111.207     0.998
                                                      4.763    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305700       -35186.044    -0.998
   4   2p3/2 -1/2  -2   3     -40.10283150       -11739.324    -0.332
   4   2p1/2 -1/2   1   5     -40.73619983       -61872.843     0.331
   4   2p3/2  1/2  -2   3     -40.10260615        11718.339     0.334
   4   2p1/2  1/2   1   3     -40.73642025        61893.011    -0.333
   4   2p3/2  3/2  -2   3     -40.10238096        35186.848     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48879241       -29939.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48676858        29937.763     1.000
                                                     -2.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38183167        -4284.338    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116410        -1460.144    -0.310
   4   3p1/2 -1/2   1   5      -2.45722958        -7529.479     0.310
   4   3p3/2  1/2  -2   4      -2.38050810         1398.252     0.356
   4   3p1/2  1/2   1   4      -2.45788852         7591.830    -0.356
   4   3p3/2  3/2  -2   3      -2.37986308         4283.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.862
                                      (S)             2.875
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000244

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41526371      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41526584       345275.741     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77175123       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77175186        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98271120        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98271134        -1182.486    -0.333
   5   2p1/2 -1/2   1   6      -4.01506928        -6011.274     0.333
   5   2p3/2  1/2  -2   3      -3.98271148         1182.512     0.333
   5   2p1/2  1/2   1   3      -4.01506914         6011.246    -0.333
   5   2p3/2  3/2  -2   2      -3.98271162         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001690     -1761353.559    -0.992
   6   1s1/2  1/2  -1   2    -355.65001201      1761353.580     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296728      -154128.596    -0.999
   6   2s1/2  1/2  -1   2     -38.16295517       154128.638     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557112       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556725        -8615.474    -0.333
   6   2p1/2 -1/2   1   5     -31.71855141       -45066.762     0.332
   6   2p3/2  1/2  -2   3     -31.29556338         8615.077     0.333
   6   2p1/2  1/2   1   3     -31.71855525        45067.153    -0.332
   6   2p3/2  3/2  -2   2     -31.29555951        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337363       -21260.938    -1.000
   6   3s1/2  1/2  -1   3      -3.39333431        21260.966     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936611        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65935206         -992.574    -0.332
   6   3p1/2 -1/2   1   5      -1.70762067        -5202.027     0.332
   6   3p3/2  1/2  -2   3      -1.65933802          991.118     0.334
   6   3p1/2  1/2   1   3      -1.70763464         5203.470    -0.334
   6   3p3/2  3/2  -2   3      -1.65932399         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000082

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758151     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05757864      2023733.677     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353248      -180158.380    -0.998
   7   2s1/2  1/2  -1   3     -43.01362300       180157.868     0.998
                                                     -0.512     0.000

   7   2p3/2 -3/2  -2   9     -35.61752489       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754819       -10090.853    -0.333
   7   2p1/2 -1/2   1   5     -36.13786049       -53014.326     0.332
   7   2p3/2  1/2  -2   3     -35.61757150        10093.125     0.333
   7   2p1/2  1/2   1   3     -36.13783770        53012.142    -0.332
   7   2p3/2  3/2  -2   2     -35.61759480        30275.924     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572337       -25417.303    -1.000
   7   3s1/2  1/2  -1   3      -3.95595385        25417.487     1.000
                                                      0.184    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673758        -3606.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681178        -1198.476    -0.336
   7   3p1/2 -1/2   1   5      -2.09846274        -6337.973     0.336
   7   3p3/2  1/2  -2   3      -2.03688615         1205.822     0.330
   7   3p1/2  1/2   1   3      -2.09838806         6330.579    -0.330
   7   3p3/2  3/2  -2   3      -2.03696071         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.325
                                      (S)            -0.327
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22145517     -2312162.820    -0.990
   8   1s1/2  1/2  -1   2    -430.22146828      2312162.377     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06441762      -209118.036    -0.998
   8   2s1/2  1/2  -1   3     -48.06714032       209102.880     0.998
                                                    -15.156     0.000

   8   2p3/2 -3/2  -2   9     -40.11941248       -35188.150    -0.998
   8   2p3/2 -1/2  -2   4     -40.12012183       -11696.021    -0.336
   8   2p1/2 -1/2   1   5     -40.75442780       -61915.328     0.335
   8   2p3/2  1/2  -2   3     -40.12083273        11762.220     0.330
   8   2p1/2  1/2   1   3     -40.75373262        61851.728    -0.329
   8   2p3/2  3/2  -2   3     -40.12154520        35185.590     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50044828       -29951.388    -1.000
   8   3s1/2  1/2  -1   3      -4.50683124        29957.976     1.000
                                                      6.588    -0.000

   8   3p3/2 -3/2  -2  14      -2.39277087        -4287.648    -1.000
   8   3p3/2 -1/2  -2   4      -2.39472986        -1343.218    -0.402
   8   3p1/2 -1/2   1   5      -2.47381475        -7656.040     0.402
   8   3p3/2  1/2  -2   4      -2.39679154         1538.669     0.258
   8   3p1/2  1/2   1   4      -2.47174358         7459.099    -0.258
   8   3p3/2  3/2  -2   3      -2.39897395         4289.138     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.972
                                      (S)            -9.011
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000590


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341213392
                  INT       -0.0341213392     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000804385
                  INT       -0.0000804385     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028894
                  INT        0.0000028894     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119553687
                  INT       -0.0119553687     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007858204
                  INT       -0.0007858204     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000346097
                  INT       -0.0000346097     RAT   1.0000000000
 IT   3  charge   DNS        0.0100747487
                  INT        0.0100747487     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017667978
                  INT       -0.0017667978     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000292871
                  INT        0.0000292871     RAT   1.0000000000
 IT   4  charge   DNS        0.0164384187
                  INT        0.0164384187     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015194838
                  INT       -0.0015194838     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040699
                  INT       -0.0000040699     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856941
                  INT       -0.0338856941     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001360106
                  INT       -0.0001360106     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004940
                  INT        0.0000004940     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561833590
                  INT       -0.0561833590     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004522554
                  INT       -0.0004522554     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016969
                  INT        0.0000016969     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559311526
                  INT       -0.0559311526     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001638419
                  INT       -0.0001638419     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000411509
                  INT       -0.0000411509     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451161579
                  INT       -0.0451161579     RAT   1.0000000000
 IT   8  spin     DNS        0.0023046459
                  INT        0.0023046459     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002442272
                  INT       -0.0002442272     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000050734
 <SCF>:     TOTDOSEF    27.2939391986  TOTDOSEFX   27.2939391986

 <CHRDNS>:  TOTNOS       9.0000050734  DQ           0.0000050734
 <CHRDNS>:  TOTDOS      27.2939391986  TOTDOSX     27.2939391986


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000507 els.
 E_F CORRECTION     -0.00000019
 NEW FERMI ENERGY    0.70086456


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3717   1.5323    0.0125  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0194   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0371   0.0000  -0.00032 -0.00001    -0.64 v+c   -0.64
 E_band         1.28607730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.28 s      0.71
  p    2.3176   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4634   2.6102   -0.3437  -0.0068   0.01902 -0.00011    -0.00 cor    0.70
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2686   3.8944   -0.3411  -0.0073   0.01897 -0.00012    -1.31 v+c   -0.60
 E_band         2.23386054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.07
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9415   3.5947   -0.1020  -0.0211   0.00513  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5481   4.9860   -0.0948  -0.0220   0.00512  0.00030    -2.06 v+c    0.00
 E_band         2.88148987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.63 s      2.87
  p    2.0658   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5920   4.5968    0.0981  -0.0301  -0.00313  0.00026     0.22 cor    2.86
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1171   6.0630    0.1070  -0.0311  -0.00312  0.00025    -2.42 v+c    0.45
 E_band         3.50839352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.49
 E_band         1.25933176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.27 s      0.09
  p    1.6829   0.7343    0.0074  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1207  -0.0010  -0.00577  0.00001     0.01 cor    0.09
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9425    0.1317  -0.0018  -0.00600  0.00001    -0.26 v+c   -0.17
 E_band         2.15476198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.08 s     -0.33
  p    1.6111   0.7912    0.0083  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2248   0.0045  -0.00840 -0.00019    -0.07 cor   -0.33
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2368   0.0038  -0.00863 -0.00019     0.02 v+c   -0.30
 E_band         2.79587417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.06 s     -9.01
  p    1.6037   0.8217    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6388   4.6092    0.4560   0.0915   0.02554 -0.00147    -0.95 cor   -8.97
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7473   6.1125    0.4674   0.0930   0.02533 -0.00148     4.09 v+c   -4.88
 E_band         3.44854691 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2939   9.0000             0.0080           -0.00027
 E_band         4.87953603 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339928842194     
 <SCF>:   QEL    21.894354462018381     
 <SCF>:   QEL    22.986000447185553     
 <SCF>:   QEL    24.062966980696629     
 <SCF>:   QEL    13.017566939397730     
 <SCF>:   QEL    21.942459583419165     
 <SCF>:   QEL    23.032498112449662     
 <SCF>:   QEL    24.112462333661686     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06297   0.06297  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01757   0.01757  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94246  -0.05754  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03250   0.03250  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11246   0.11246   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751040
 *******************************************************************************

     rms-error for type  1:  V =  7.9936D-05     B =  1.7613D-05
     rms-error for type  2:  V =  6.8996D-05     B =  1.6642D-04
     rms-error for type  3:  V =  5.7837D-05     B =  3.8560D-05
     rms-error for type  4:  V =  1.3186D-04     B =  2.2294D-04
     rms-error for type  5:  V =  1.9429D-04     B =  4.2004D-05
     rms-error for type  6:  V =  3.4216D-04     B =  5.9916D-05
     rms-error for type  7:  V =  4.7193D-04     B =  1.8789D-04
     rms-error for type  8:  V =  1.2397D-03     B =  1.6552D-04
     iter. 125     average:  V =  1.2397D-03     B =  2.2294D-04

     execution time for last iteration        13.414 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.124E-02 0.223E-03 EF  0.70086 -0.00000 D  27.294 M   0.0080  -0.0003
     ETOT      -3090.30455593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750483     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126714     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682593
          Ti     2  22   2  p  3/2     -31.259591     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364673     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680986
          Ti     2  22   3  p  3/2      -1.632906     6    18    core     -

          V      3  23   1  s  1/2    -392.027002     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202533     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457541
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415255     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650002     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057568     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137840
          V      7  23   2  p  3/2     -35.617550     6    10    core     -
          V      7  23   3  s  1/2      -3.955833     2    12    core     -
          V      7  23   3  p  1/2      -2.098419
          V      7  23   3  p  3/2      -2.036843     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221442     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065758     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503631     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472660
          Cr     8  24   3  p  3/2      -2.395865     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634618      -345271.222    -0.997
   1   1s1/2  1/2  -1   2    -109.38633860       345271.229     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048730       -23336.121    -1.000
   1   2s1/2  1/2  -1   3      -6.75047908        23336.116     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122765        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122442        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99354120        -6004.502     0.333
   1   2p3/2  1/2  -2   3      -3.96122119         1180.919     0.333
   1   2p1/2  1/2   1   3      -3.99354443         6005.095    -0.333
   1   2p3/2  3/2  -2   2      -3.96121796         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635955     -1761355.694    -0.992
   2   1s1/2  1/2  -1   2    -355.61635615      1761355.714     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12678701      -154129.704    -0.999
   2   2s1/2  1/2  -1   3     -38.12664198       154130.483     0.999
                                                      0.778    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964898       -25846.462    -0.998
   2   2p3/2 -1/2  -2   3     -31.25961035        -8617.487    -0.333
   2   2p1/2 -1/2   1   5     -31.68257408       -45066.299     0.332
   2   2p3/2  1/2  -2   3     -31.25957173         8613.534     0.333
   2   2p1/2  1/2   1   3     -31.68261196        45070.119    -0.332
   2   2p3/2  3/2  -2   2     -31.25953312        25846.594     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36488628       -21218.332    -1.000
   2   3s1/2  1/2  -1   3      -3.36445969        21218.225     1.000
                                                     -0.107     0.000

   2   3p3/2 -3/2  -2  14      -1.63311718        -2965.645    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297564         -995.947    -0.325
   2   3p1/2 -1/2   1   5      -1.68091658        -5178.458     0.325
   2   3p3/2  1/2  -2   3      -1.63283494          981.327     0.341
   2   3p1/2  1/2   1   3      -1.68105748         5193.103    -0.341
   2   3p3/2  3/2  -2   3      -1.63269505         2965.617     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.687
                                      (S)             0.693
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000344

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700455     -2023733.218    -0.991
   3   1s1/2  1/2  -1   2    -392.02699954      2023733.296     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256996      -180156.579    -0.998
   3   2s1/2  1/2  -1   3     -42.98204501       180159.457     0.998
                                                      2.878    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658710       -30275.880    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644897       -10098.781    -0.332
   3   2p1/2 -1/2   1   5     -36.10660522       -53007.030     0.331
   3   2p3/2  1/2  -2   3     -35.58631092        10085.317     0.333
   3   2p1/2  1/2   1   3     -36.10674042        53020.001    -0.332
   3   2p3/2  3/2  -2   3     -35.58617294        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016367       -25386.065    -1.000
   3   3s1/2  1/2  -1   3      -3.92879747        25385.176     1.000
                                                     -0.889     0.000

   3   3p3/2 -3/2  -2  14      -2.01269594        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224355        -1222.268    -0.314
   3   3p1/2 -1/2   1   5      -2.07322602        -6298.252     0.313
   3   3p3/2  1/2  -2   3      -2.01179779         1178.208     0.352
   3   3p1/2  1/2   1   3      -2.07367309         6342.515    -0.352
   3   3p3/2  3/2  -2   3      -2.01135839         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.056
                                      (S)             2.067
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000417

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253808     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252862      2312159.107     0.990
                                                      0.154    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853213      -209106.403    -0.998
   4   2s1/2  1/2  -1   3     -48.04765971       209111.233     0.998
                                                      4.830    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304850       -35186.037    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281991       -11739.468    -0.332
   4   2p1/2 -1/2   1   5     -40.73618519       -61872.702     0.331
   4   2p3/2  1/2  -2   3     -40.10259148        11718.196     0.334
   4   2p1/2  1/2   1   3     -40.73640861        61893.147    -0.333
   4   2p3/2  3/2  -2   3     -40.10236321        35186.852     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48879975       -29939.800    -1.000
   4   3s1/2  1/2  -1   3      -4.48674763        29937.733     1.000
                                                     -2.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38183913        -4284.337    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116205        -1460.609    -0.310
   4   3p1/2 -1/2   1   5      -2.45721889        -7529.003     0.310
   4   3p3/2  1/2  -2   4      -2.38049686         1397.849     0.356
   4   3p1/2  1/2   1   4      -2.45788705         7592.227    -0.356
   4   3p3/2  3/2  -2   3      -2.37984296         4283.872     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.904
                                      (S)             2.917
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000248

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525424      -345275.727    -0.997
   5   1s1/2  1/2  -1   2    -109.41525636       345275.735     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174337       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77174398        23352.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270351        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270364        -1182.488    -0.333
   5   2p1/2 -1/2   1   6      -4.01506156        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98270376         1182.511     0.333
   5   2p1/2  1/2   1   3      -4.01506143         6011.247    -0.333
   5   2p3/2  3/2  -2   2      -3.98270388         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000453     -1761353.554    -0.992
   6   1s1/2  1/2  -1   2    -355.64999964      1761353.575     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295825      -154128.588    -0.999
   6   2s1/2  1/2  -1   2     -38.16294544       154128.633     0.999
                                                      0.046    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556168       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555763        -8615.483    -0.333
   6   2p1/2 -1/2   1   5     -31.71854158       -45066.751     0.332
   6   2p3/2  1/2  -2   3     -31.29555358         8615.067     0.333
   6   2p1/2  1/2   1   3     -31.71854560        45067.159    -0.332
   6   2p3/2  3/2  -2   2     -31.29554952        25845.829     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336776       -21260.935    -1.000
   6   3s1/2  1/2  -1   3      -3.39332631        21260.962     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936041        -2975.529    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934565         -992.611    -0.332
   6   3p1/2 -1/2   1   5      -1.70761354        -5201.989     0.332
   6   3p3/2  1/2  -2   3      -1.65933090          991.081     0.334
   6   3p1/2  1/2   1   3      -1.70762822         5203.505    -0.334
   6   3p3/2  3/2  -2   3      -1.65931616         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000084

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756976     -2023733.672    -0.991
   7   1s1/2  1/2  -1   2    -392.05756687      2023733.672     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01351936      -180158.395    -0.998
   7   2s1/2  1/2  -1   3     -43.01361790       180157.839     0.998
                                                     -0.557     0.000

   7   2p3/2 -3/2  -2   9     -35.61751231       -30276.014    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753771       -10090.751    -0.333
   7   2p1/2 -1/2   1   5     -36.13785205       -53014.422     0.332
   7   2p3/2  1/2  -2   3     -35.61756311        10093.227     0.333
   7   2p1/2  1/2   1   3     -36.13782721        53012.041    -0.332
   7   2p3/2  3/2  -2   2     -35.61758851        30275.919     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570708       -25417.291    -1.000
   7   3s1/2  1/2  -1   3      -3.95595824        25417.490     1.000
                                                      0.199    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672168        -3606.362    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680257        -1198.147    -0.337
   7   3p1/2 -1/2   1   5      -2.09846032        -6338.302     0.337
   7   3p3/2  1/2  -2   3      -2.03688368         1206.158     0.330
   7   3p1/2  1/2   1   3      -2.09837890         6330.239    -0.330
   7   3p3/2  3/2  -2   3      -2.03696500         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.355
                                      (S)            -0.357
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143562     -2312162.826    -0.990
   8   1s1/2  1/2  -1   2    -430.22144886      2312162.381     0.990
                                                     -0.446     0.000

   8   2s1/2 -1/2  -1   7     -48.06439050      -209118.065    -0.998
   8   2s1/2  1/2  -1   3     -48.06712606       209102.837     0.998
                                                    -15.227     0.000

   8   2p3/2 -3/2  -2   9     -40.11938665       -35188.155    -0.998
   8   2p3/2 -1/2  -2   4     -40.12009936       -11695.865    -0.336
   8   2p1/2 -1/2   1   5     -40.75440868       -61915.476     0.335
   8   2p3/2  1/2  -2   3     -40.12081364        11762.378     0.330
   8   2p1/2  1/2   1   3     -40.75371021        61851.574    -0.329
   8   2p3/2  3/2  -2   3     -40.12152949        35185.583     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50042455       -29951.324    -1.000
   8   3s1/2  1/2  -1   3      -4.50683737        29957.946     1.000
                                                      6.622    -0.000

   8   3p3/2 -3/2  -2  14      -2.39274885        -4287.634    -1.000
   8   3p3/2 -1/2  -2   4      -2.39471647        -1342.863    -0.402
   8   3p1/2 -1/2   1   5      -2.47381284        -7656.377     0.402
   8   3p3/2  1/2  -2   4      -2.39678770         1539.230     0.258
   8   3p1/2  1/2   1   4      -2.47173207         7458.513    -0.258
   8   3p3/2  3/2  -2   3      -2.39898085         4289.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.012
                                      (S)            -9.051
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000592


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341200775
                  INT       -0.0341200775     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000809127
                  INT       -0.0000809127     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029093
                  INT        0.0000029093     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119616316
                  INT       -0.0119616316     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007860386
                  INT       -0.0007860386     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000350915
                  INT       -0.0000350915     RAT   1.0000000000
 IT   3  charge   DNS        0.0100753399
                  INT        0.0100753399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017763128
                  INT       -0.0017763128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000293840
                  INT        0.0000293840     RAT   1.0000000000
 IT   4  charge   DNS        0.0164433911
                  INT        0.0164433911     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015282939
                  INT       -0.0015282939     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043093
                  INT       -0.0000043093     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338850104
                  INT       -0.0338850104     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001367025
                  INT       -0.0001367025     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005179
                  INT        0.0000005179     RAT   1.0000000002
 IT   6  charge   DNS       -0.0561799639
                  INT       -0.0561799639     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004544786
                  INT       -0.0004544786     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017627
                  INT        0.0000017627     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559256523
                  INT       -0.0559256523     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001617399
                  INT       -0.0001617399     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000416577
                  INT       -0.0000416577     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451077449
                  INT       -0.0451077449     RAT   1.0000000000
 IT   8  spin     DNS        0.0023161247
                  INT        0.0023161247     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002454722
                  INT       -0.0002454722     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998969994
 <SCF>:     TOTDOSEF    27.2950255134  TOTDOSEFX   27.2950255134

 <CHRDNS>:  TOTNOS       8.9998969994  DQ          -0.0001030006
 <CHRDNS>:  TOTDOS      27.2950255134  TOTDOSX     27.2950255134


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010300 els.
 E_F CORRECTION      0.00000377
 NEW FERMI ENERGY    0.70086834


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0990   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.3718   1.5323    0.0126  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0195   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1745   2.9604    0.0373   0.0000  -0.00032 -0.00001    -0.64 v+c   -0.64
 E_band         1.28609045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.27 s      0.69
  p    2.3179   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4649   2.6102   -0.3464  -0.0068   0.01914 -0.00011    -0.00 cor    0.69
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2704   3.8944   -0.3438  -0.0072   0.01908 -0.00012    -1.30 v+c   -0.61
 E_band         2.23387887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.07
  p    2.1350   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9435   3.5947   -0.1035  -0.0211   0.00519  0.00030     0.16 cor    2.06
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5503   4.9860   -0.0964  -0.0220   0.00518  0.00030    -2.06 v+c   -0.01
 E_band         2.88150142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.66 s      2.92
  p    2.0660   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5934   4.5968    0.0993  -0.0305  -0.00321  0.00026     0.23 cor    2.90
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1188   6.0630    0.1082  -0.0315  -0.00321  0.00026    -2.45 v+c    0.46
 E_band         3.50840656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3045   1.5378    0.0120  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7618   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6053   3.0176    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.09
  p    1.6831   0.7343    0.0074  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6707   2.5892    0.1213  -0.0010  -0.00583  0.00001     0.01 cor    0.09
  f    0.3235   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8732   3.9424    0.1323  -0.0018  -0.00605  0.00001    -0.26 v+c   -0.17
 E_band         2.15476197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.10 s     -0.36
  p    1.6113   0.7912    0.0084  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2266   0.0047  -0.00847 -0.00020    -0.07 cor   -0.36
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0059   5.0325    0.2386   0.0040  -0.00870 -0.00020     0.04 v+c   -0.32
 E_band         2.79587961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.09 s     -9.05
  p    1.6038   0.8217    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6378   4.6092    0.4582   0.0919   0.02561 -0.00148    -0.96 cor   -9.01
  f    0.2981   0.0633    0.0004  -0.0001   0.00002 -0.00000   -0.00
 sum  23.7464   6.1125    0.4696   0.0935   0.02540 -0.00148     4.11 v+c   -4.90
 E_band         3.44858456 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2950   9.0000             0.0081           -0.00027
 E_band         4.87955948 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960354209062174     
 <SCF>:   QEL    21.894367070976994     
 <SCF>:   QEL    22.985994360549942     
 <SCF>:   QEL    24.062958779713544     
 <SCF>:   QEL    13.017570147849575     
 <SCF>:   QEL    21.942437748403847     
 <SCF>:   QEL    23.032479481749508     
 <SCF>:   QEL    24.112512680261503     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00960   0.00673
       2   721  22  21.89437  -0.10563  -0.00000    1  -0.00960   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00960   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00960   0.00673
       5   721  13  13.01757   0.01757   0.00000    2   0.00960  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00960  -0.00673
       7   721  23  23.03248   0.03248  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11251   0.11251   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  5.6296D-05     B =  1.2575D-05
     rms-error for type  2:  V =  1.5900D-04     B =  1.3508D-04
     rms-error for type  3:  V =  7.8498D-05     B =  2.3705D-05
     rms-error for type  4:  V =  2.6108D-05     B =  2.0714D-04
     rms-error for type  5:  V =  2.3718D-04     B =  3.5486D-05
     rms-error for type  6:  V =  6.4212D-05     B =  5.0857D-05
     rms-error for type  7:  V =  2.3821D-04     B =  1.7352D-04
     rms-error for type  8:  V =  4.6655D-04     B =  1.7475D-04
     iter. 126     average:  V =  4.6655D-04     B =  2.0714D-04

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.467E-03 0.207E-03 EF  0.70087  0.00000 D  27.295 M   0.0081  -0.0003
     ETOT      -3090.30455591    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386339     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.026999     2     2    core     -
          V      3  23   2  s  1/2     -42.982303     2     4    core     -
          V      3  23   2  p  1/2     -36.106669
          V      3  23   2  p  3/2     -35.586376     6    10    core     -
          V      3  23   3  s  1/2      -3.929478     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202527     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736290
          Cr     4  24   2  p  3/2     -40.102699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457538
          Cr     4  24   3  p  3/2      -2.380838     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162948     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718540
          Ti     6  22   2  p  3/2     -31.295552     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393344     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707618
          Ti     6  22   3  p  3/2      -1.659336     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955830     2    12    core     -
          V      7  23   3  p  1/2      -2.098416
          V      7  23   3  p  3/2      -2.036840     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221433     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065748     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754047
          Cr     8  24   2  p  3/2     -40.120448     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503626     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634327      -345271.219    -0.997
   1   1s1/2  1/2  -1   2    -109.38633562       345271.226     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048502       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047673        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122550        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122223        -1181.514    -0.333
   1   2p1/2 -1/2   1   5      -3.99353897        -6004.499     0.333
   1   2p3/2  1/2  -2   3      -3.96121897         1180.916     0.333
   1   2p1/2  1/2   1   3      -3.99354224         6005.098    -0.333
   1   2p3/2  3/2  -2   2      -3.96121571         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635319     -1761355.694    -0.992
   2   1s1/2  1/2  -1   2    -355.61634971      1761355.715     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677925      -154129.709    -0.999
   2   2s1/2  1/2  -1   3     -38.12663625       154130.475     0.999
                                                      0.767    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964145       -25846.463    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960335        -8617.460    -0.333
   2   2p1/2 -1/2   1   5     -31.68256759       -45066.325     0.332
   2   2p3/2  1/2  -2   3     -31.25956525         8613.560     0.333
   2   2p1/2  1/2   1   3     -31.68260496        45070.093    -0.332
   2   2p3/2  3/2  -2   2     -31.25952716        25846.593     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487894       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36445856        21218.218     1.000
                                                     -0.106     0.000

   2   3p3/2 -3/2  -2  14      -1.63311015        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297069         -995.837    -0.326
   2   3p1/2 -1/2   1   5      -1.68091361        -5178.565     0.325
   2   3p3/2  1/2  -2   3      -1.63283205          981.430     0.341
   2   3p1/2  1/2   1   3      -1.68105245         5192.996    -0.341
   2   3p3/2  3/2  -2   3      -1.63269419         2965.615     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.677
                                      (S)             0.682
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000339

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700135     -2023733.219    -0.991
   3   1s1/2  1/2  -1   2    -392.02699630      2023733.297     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256511      -180156.582    -0.998
   3   2s1/2  1/2  -1   3     -42.98204117       180159.454     0.998
                                                      2.872    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658245       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644459       -10098.768    -0.332
   3   2p1/2 -1/2   1   5     -36.10660110       -53007.043     0.331
   3   2p3/2  1/2  -2   3     -35.58630679        10085.330     0.333
   3   2p1/2  1/2   1   3     -36.10673605        53019.989    -0.332
   3   2p3/2  3/2  -2   3     -35.58616907        30276.366     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015967       -25386.058    -1.000
   3   3s1/2  1/2  -1   3      -3.92879609        25385.171     1.000
                                                     -0.887     0.000

   3   3p3/2 -3/2  -2  14      -2.01269218        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224066        -1222.223    -0.314
   3   3p1/2 -1/2   1   5      -2.07322391        -6298.295     0.313
   3   3p3/2  1/2  -2   3      -2.01179575         1178.247     0.352
   3   3p1/2  1/2   1   3      -2.07367013         6342.473    -0.352
   3   3p3/2  3/2  -2   3      -2.01135717         3598.511     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.052
                                      (S)             2.063
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253167     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252222      2312159.109     0.990
                                                      0.155    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853006      -209106.376    -0.998
   4   2s1/2  1/2  -1   3     -48.04764928       209111.253     0.998
                                                      4.877    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304540       -35186.032    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281463       -11739.569    -0.332
   4   2p1/2 -1/2   1   5     -40.73617775       -61872.604     0.331
   4   2p3/2  1/2  -2   3     -40.10258403        11718.095     0.334
   4   2p1/2  1/2   1   3     -40.73640330        61893.243    -0.333
   4   2p3/2  3/2  -2   3     -40.10235358        35186.856     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48880659       -29939.800    -1.000
   4   3s1/2  1/2  -1   3      -4.48673451        29937.715     1.000
                                                     -2.085     0.000

   4   3p3/2 -3/2  -2  14      -2.38184595        -4284.337    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116216        -1460.938    -0.310
   4   3p1/2 -1/2   1   5      -2.45721292        -7528.668     0.309
   4   3p3/2  1/2  -2   4      -2.38049049         1397.566     0.356
   4   3p1/2  1/2   1   4      -2.45788759         7592.509    -0.356
   4   3p3/2  3/2  -2   3      -2.37983032         4283.868     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.933
                                      (S)             2.947
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000251

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524764      -345275.724    -0.997
   5   1s1/2  1/2  -1   2    -109.41524976       345275.732     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173777       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77173835        23352.229     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269802        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269813        -1182.488    -0.333
   5   2p1/2 -1/2   1   6      -4.01505605        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269825         1182.510     0.333
   5   2p1/2  1/2   1   3      -4.01505593         6011.248    -0.333
   5   2p3/2  3/2  -2   2      -3.98269836         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999908     -1761353.551    -0.992
   6   1s1/2  1/2  -1   2    -355.64999419      1761353.572     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295480      -154128.583    -0.999
   6   2s1/2  1/2  -1   2     -38.16294154       154128.631     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555800       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555382        -8615.489    -0.333
   6   2p1/2 -1/2   1   5     -31.71853764       -45066.743     0.332
   6   2p3/2  1/2  -2   3     -31.29554965         8615.061     0.333
   6   2p1/2  1/2   1   3     -31.71854177        45067.164    -0.332
   6   2p3/2  3/2  -2   2     -31.29554548        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336574       -21260.935    -1.000
   6   3s1/2  1/2  -1   3      -3.39332286        21260.962     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935841        -2975.529    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934318         -992.635    -0.332
   6   3p1/2 -1/2   1   5      -1.70761059        -5201.964     0.332
   6   3p3/2  1/2  -2   3      -1.65932796          991.057     0.334
   6   3p1/2  1/2   1   3      -1.70762575         5203.529    -0.334
   6   3p3/2  3/2  -2   3      -1.65931274         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000085

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756361     -2023733.669    -0.991
   7   1s1/2  1/2  -1   2    -392.05756071      2023733.669     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01351200      -180158.407    -0.998
   7   2s1/2  1/2  -1   3     -43.01361612       180157.819     0.998
                                                     -0.588     0.000

   7   2p3/2 -3/2  -2   9     -35.61750536       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753221       -10090.679    -0.333
   7   2p1/2 -1/2   1   5     -36.13784799       -53014.489     0.332
   7   2p3/2  1/2  -2   3     -35.61755907        10093.298     0.333
   7   2p1/2  1/2   1   3     -36.13782172        53011.971    -0.332
   7   2p3/2  3/2  -2   2     -35.61758593        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95569684       -25417.284    -1.000
   7   3s1/2  1/2  -1   3      -3.95596239        25417.494     1.000
                                                      0.210    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671167        -3606.360    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679721        -1197.919    -0.337
   7   3p1/2 -1/2   1   5      -2.09845969        -6338.531     0.337
   7   3p3/2  1/2  -2   3      -2.03688300         1206.392     0.329
   7   3p1/2  1/2   1   3      -2.09837357         6330.004    -0.329
   7   3p3/2  3/2  -2   3      -2.03696902         3606.415     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.376
                                      (S)            -0.378
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000040

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142637     -2312162.831    -0.990
   8   1s1/2  1/2  -1   2    -430.22143970      2312162.383     0.990
                                                     -0.447     0.000

   8   2s1/2 -1/2  -1   7     -48.06437544      -209118.088    -0.998
   8   2s1/2  1/2  -1   3     -48.06712019       209102.810     0.998
                                                    -15.278     0.000

   8   2p3/2 -3/2  -2   9     -40.11937260       -35188.159    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008770       -11695.754    -0.336
   8   2p1/2 -1/2   1   5     -40.75439943       -61915.583     0.335
   8   2p3/2  1/2  -2   3     -40.12080439        11762.491     0.330
   8   2p1/2  1/2   1   3     -40.75369860        61851.465    -0.329
   8   2p3/2  3/2  -2   3     -40.12152266        35185.579     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50040923       -29951.288    -1.000
   8   3s1/2  1/2  -1   3      -4.50684340        29957.934     1.000
                                                      6.646    -0.000

   8   3p3/2 -3/2  -2  14      -2.39273452        -4287.626    -1.000
   8   3p3/2 -1/2  -2   4      -2.39470831        -1342.610    -0.403
   8   3p1/2 -1/2   1   5      -2.47381295        -7656.622     0.402
   8   3p3/2  1/2  -2   4      -2.39678639         1539.633     0.258
   8   3p1/2  1/2   1   4      -2.47172530         7458.096    -0.258
   8   3p3/2  3/2  -2   3      -2.39898721         4289.129     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.040
                                      (S)            -9.080
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000594


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341208843
                  INT       -0.0341208843     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000812162
                  INT       -0.0000812162     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029249
                  INT        0.0000029249     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119599584
                  INT       -0.0119599584     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007869294
                  INT       -0.0007869294     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000353934
                  INT       -0.0000353934     RAT   1.0000000000
 IT   3  charge   DNS        0.0100747289
                  INT        0.0100747289     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017832871
                  INT       -0.0017832871     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000294598
                  INT        0.0000294598     RAT   1.0000000000
 IT   4  charge   DNS        0.0164405048
                  INT        0.0164405048     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015345548
                  INT       -0.0015345548     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044753
                  INT       -0.0000044753     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338855221
                  INT       -0.0338855221     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001372126
                  INT       -0.0001372126     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005352
                  INT        0.0000005352     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561817382
                  INT       -0.0561817382     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004560084
                  INT       -0.0004560084     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017959
                  INT        0.0000017959     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559283721
                  INT       -0.0559283721     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001601082
                  INT       -0.0001601082     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000420426
                  INT       -0.0000420426     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451096307
                  INT       -0.0451096307     RAT   1.0000000000
 IT   8  spin     DNS        0.0023248479
                  INT        0.0023248479     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002464358
                  INT       -0.0002464358     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999483889
 <SCF>:     TOTDOSEF    27.2942871845  TOTDOSEFX   27.2942871845

 <CHRDNS>:  TOTNOS       8.9999483889  DQ          -0.0000516111
 <CHRDNS>:  TOTDOS      27.2942871845  TOTDOSX     27.2942871845


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005161 els.
 E_F CORRECTION      0.00000189
 NEW FERMI ENERGY    0.70087023


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.3717   1.5323    0.0126  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0196   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9604    0.0375   0.0000  -0.00032 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.27 s      0.68
  p    2.3177   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4643   2.6102   -0.3482  -0.0067   0.01922 -0.00011    -0.00 cor    0.68
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2696   3.8944   -0.3457  -0.0072   0.01916 -0.00012    -1.29 v+c   -0.62
 E_band         2.23387757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.06
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9426   3.5947   -0.1046  -0.0211   0.00523  0.00030     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5492   4.9860   -0.0974  -0.0220   0.00522  0.00030    -2.07 v+c   -0.01
 E_band         2.88151260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.69 s      2.95
  p    2.0658   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5927   4.5968    0.1002  -0.0307  -0.00327  0.00026     0.23 cor    2.93
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1179   6.0630    0.1092  -0.0318  -0.00326  0.00026    -2.47 v+c    0.47
 E_band         3.50841500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0121  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0124  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6829   0.7343    0.0074  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6706   2.5892    0.1218  -0.0010  -0.00586  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8729   3.9424    0.1329  -0.0019  -0.00609  0.00001    -0.26 v+c   -0.17
 E_band         2.15476452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.12 s     -0.38
  p    1.6112   0.7912    0.0084  -0.0005  -0.00024  0.00000     0.01 ns     0.00
  d   15.8839   3.5849    0.2279   0.0048  -0.00852 -0.00020    -0.07 cor   -0.38
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2399   0.0042  -0.00875 -0.00020     0.05 v+c   -0.33
 E_band         2.79587716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.10 s     -9.08
  p    1.6037   0.8218    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6378   4.6092    0.4598   0.0922   0.02568 -0.00148    -0.96 cor   -9.04
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7463   6.1125    0.4713   0.0938   0.02546 -0.00149     4.12 v+c   -4.92
 E_band         3.44860012 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0081           -0.00027
 E_band         4.87957069 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960358738761563     
 <SCF>:   QEL    21.894355109265266     
 <SCF>:   QEL    22.986001167429549     
 <SCF>:   QEL    24.062959626984664     
 <SCF>:   QEL    13.017566904413279     
 <SCF>:   QEL    21.942431857722120     
 <SCF>:   QEL    23.032461612379201     
 <SCF>:   QEL    24.112534267498575     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96036  -0.03964  -0.00000    1  -0.00960   0.00672
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00960   0.00672
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00960   0.00672
       4   721  24  24.06296   0.06296   0.00000    1  -0.00960   0.00672
       5   721  13  13.01757   0.01757   0.00000    2   0.00960  -0.00672
       6   721  22  21.94243  -0.05757   0.00000    2   0.00960  -0.00672
       7   721  23  23.03246   0.03246   0.00000    2   0.00960  -0.00672
       8   721  24  24.11253   0.11253   0.00000    2   0.00960  -0.00672

     total energy       -3090.30455598

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.7847D-05     B =  1.0279D-05
     rms-error for type  2:  V =  2.7952D-05     B =  1.1388D-04
     rms-error for type  3:  V =  3.7082D-05     B =  1.3557D-05
     rms-error for type  4:  V =  3.6863D-05     B =  1.9655D-04
     rms-error for type  5:  V =  2.0176D-04     B =  3.1255D-05
     rms-error for type  6:  V =  2.5150D-05     B =  4.4831D-05
     rms-error for type  7:  V =  3.5351D-05     B =  1.6352D-04
     rms-error for type  8:  V =  1.0297D-04     B =  1.8123D-04
     iter. 127     average:  V =  2.0176D-04     B =  1.9655D-04

     execution time for last iteration        13.406 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.202E-03 0.197E-03 EF  0.70087  0.00000 D  27.294 M   0.0081  -0.0003
     ETOT      -3090.30455598    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.026999     2     2    core     -
          V      3  23   2  s  1/2     -42.982303     2     4    core     -
          V      3  23   2  p  1/2     -36.106669
          V      3  23   2  p  3/2     -35.586376     6    10    core     -
          V      3  23   3  s  1/2      -3.929478     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202527     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736291
          Cr     4  24   2  p  3/2     -40.102700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380838     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718541
          Ti     6  22   2  p  3/2     -31.295553     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393345     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707619
          Ti     6  22   3  p  3/2      -1.659336     6    18    core     -

          V      7  23   1  s  1/2    -392.057563     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955830     2    12    core     -
          V      7  23   3  p  1/2      -2.098417
          V      7  23   3  p  3/2      -2.036841     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221435     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065749     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754049
          Cr     8  24   2  p  3/2     -40.120449     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634216      -345271.219    -0.997
   1   1s1/2  1/2  -1   2    -109.38633449       345271.225     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048411       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047579        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122461        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122133        -1181.515    -0.333
   1   2p1/2 -1/2   1   5      -3.99353807        -6004.498     0.333
   1   2p3/2  1/2  -2   3      -3.96121806         1180.915     0.333
   1   2p1/2  1/2   1   3      -3.99354134         6005.099    -0.333
   1   2p3/2  3/2  -2   2      -3.96121479         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635310     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634959      1761355.715     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677868      -154129.710    -0.999
   2   2s1/2  1/2  -1   3     -38.12663620       154130.474     0.999
                                                      0.764    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964096       -25846.464    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960299        -8617.453    -0.333
   2   2p1/2 -1/2   1   5     -31.68256736       -45066.331     0.332
   2   2p3/2  1/2  -2   3     -31.25956502         8613.567     0.333
   2   2p1/2  1/2   1   3     -31.68260460        45070.087    -0.332
   2   2p3/2  3/2  -2   2     -31.25952707        25846.593     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487798       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36445914        21218.218     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63310921        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297027         -995.810    -0.326
   2   3p1/2 -1/2   1   5      -1.68091368        -5178.592     0.325
   2   3p3/2  1/2  -2   3      -1.63283214          981.456     0.341
   2   3p1/2  1/2   1   3      -1.68105201         5192.969    -0.341
   2   3p3/2  3/2  -2   3      -1.63269479         2965.615     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.674
                                      (S)             0.679
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000337

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700176     -2023733.220    -0.991
   3   1s1/2  1/2  -1   2    -392.02699670      2023733.298     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256509      -180156.583    -0.998
   3   2s1/2  1/2  -1   3     -42.98204132       180159.454     0.998
                                                      2.871    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658249       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644467       -10098.766    -0.332
   3   2p1/2 -1/2   1   5     -36.10660123       -53007.045     0.331
   3   2p3/2  1/2  -2   3     -35.58630692        10085.332     0.333
   3   2p1/2  1/2   1   3     -36.10673613        53019.987    -0.332
   3   2p3/2  3/2  -2   3     -35.58616924        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015945       -25386.057    -1.000
   3   3s1/2  1/2  -1   3      -3.92879632        25385.171     1.000
                                                     -0.886     0.000

   3   3p3/2 -3/2  -2  14      -2.01269196        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224060        -1222.215    -0.314
   3   3p1/2 -1/2   1   5      -2.07322398        -6298.303     0.314
   3   3p3/2  1/2  -2   3      -2.01179584         1178.254     0.352
   3   3p1/2  1/2   1   3      -2.07367006         6342.466    -0.352
   3   3p3/2  3/2  -2   3      -2.01135739         3598.511     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.052
                                      (S)             2.063
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253199     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252254      2312159.110     0.990
                                                      0.155    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853154      -209106.368    -0.998
   4   2s1/2  1/2  -1   3     -48.04764812       209111.260     0.998
                                                      4.892    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304659       -35186.031    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281514       -11739.601    -0.332
   4   2p1/2 -1/2   1   5     -40.73617758       -61872.573     0.331
   4   2p3/2  1/2  -2   3     -40.10258385        11718.063     0.334
   4   2p1/2  1/2   1   3     -40.73640381        61893.273    -0.333
   4   2p3/2  3/2  -2   3     -40.10235272        35186.857     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48880984       -29939.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48673152        29937.713     1.000
                                                     -2.091     0.000

   4   3p3/2 -3/2  -2  14      -2.38184912        -4284.338    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116323        -1461.041    -0.309
   4   3p1/2 -1/2   1   5      -2.45721210        -7528.565     0.309
   4   3p3/2  1/2  -2   4      -2.38048953         1397.477     0.356
   4   3p1/2  1/2   1   4      -2.45788881         7592.598    -0.356
   4   3p3/2  3/2  -2   3      -2.37982741         4283.867     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.943
                                      (S)             2.956
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000251

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524607      -345275.723    -0.997
   5   1s1/2  1/2  -1   2    -109.41524819       345275.731     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173633       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77173691        23352.229     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269661        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269672        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505464        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269684         1182.510     0.333
   5   2p1/2  1/2   1   3      -4.01505452         6011.248    -0.333
   5   2p3/2  3/2  -2   2      -3.98269695         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999977     -1761353.550    -0.992
   6   1s1/2  1/2  -1   2    -355.64999489      1761353.572     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295582      -154128.582    -0.999
   6   2s1/2  1/2  -1   2     -38.16294243       154128.631     0.999
                                                      0.049    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555898       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555477        -8615.490    -0.333
   6   2p1/2 -1/2   1   5     -31.71853855       -45066.742     0.332
   6   2p3/2  1/2  -2   3     -31.29555057         8615.059     0.333
   6   2p1/2  1/2   1   3     -31.71854272        45067.165    -0.332
   6   2p3/2  3/2  -2   2     -31.29554636        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336656       -21260.936    -1.000
   6   3s1/2  1/2  -1   3      -3.39332333        21260.964     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935918        -2975.529    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934383         -992.642    -0.332
   6   3p1/2 -1/2   1   5      -1.70761112        -5201.958     0.332
   6   3p3/2  1/2  -2   3      -1.65932848          991.051     0.334
   6   3p1/2  1/2   1   3      -1.70762640         5203.536    -0.334
   6   3p3/2  3/2  -2   3      -1.65931315         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000085

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756448     -2023733.669    -0.991
   7   1s1/2  1/2  -1   2    -392.05756157      2023733.669     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01351224      -180158.411    -0.998
   7   2s1/2  1/2  -1   3     -43.01361801       180157.814     0.998
                                                     -0.597     0.000

   7   2p3/2 -3/2  -2   9     -35.61750576       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753305       -10090.658    -0.333
   7   2p1/2 -1/2   1   5     -36.13784925       -53014.509     0.332
   7   2p3/2  1/2  -2   3     -35.61756034        10093.319     0.333
   7   2p1/2  1/2   1   3     -36.13782256        53011.951    -0.332
   7   2p3/2  3/2  -2   2     -35.61758763        30275.914     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95569547       -25417.285    -1.000
   7   3s1/2  1/2  -1   3      -3.95596529        25417.497     1.000
                                                      0.213    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671029        -3606.360    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679721        -1197.851    -0.337
   7   3p1/2 -1/2   1   5      -2.09846110        -6338.599     0.337
   7   3p3/2  1/2  -2   3      -2.03688438         1206.461     0.329
   7   3p1/2  1/2   1   3      -2.09837359         6329.935    -0.329
   7   3p3/2  3/2  -2   3      -2.03697180         3606.416     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.382
                                      (S)            -0.384
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000041

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142817     -2312162.832    -0.990
   8   1s1/2  1/2  -1   2    -430.22144154      2312162.384     0.990
                                                     -0.448     0.000

   8   2s1/2 -1/2  -1   7     -48.06437500      -209118.098    -0.998
   8   2s1/2  1/2  -1   3     -48.06712277       209102.803     0.998
                                                    -15.295     0.000

   8   2p3/2 -3/2  -2   9     -40.11937257       -35188.161    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008846       -11695.718    -0.336
   8   2p1/2 -1/2   1   5     -40.75440098       -61915.619     0.335
   8   2p3/2  1/2  -2   3     -40.12080593        11762.529     0.330
   8   2p1/2  1/2   1   3     -40.75369938        61851.430    -0.329
   8   2p3/2  3/2  -2   3     -40.12152499        35185.578     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50040610       -29951.285    -1.000
   8   3s1/2  1/2  -1   3      -4.50684729        29957.939     1.000
                                                      6.654    -0.000

   8   3p3/2 -3/2  -2  14      -2.39273148        -4287.625    -1.000
   8   3p3/2 -1/2  -2   4      -2.39470731        -1342.528    -0.403
   8   3p1/2 -1/2   1   5      -2.47381470        -7656.706     0.403
   8   3p3/2  1/2  -2   4      -2.39678764         1539.766     0.258
   8   3p1/2  1/2   1   4      -2.47172479         7457.962    -0.258
   8   3p3/2  3/2  -2   3      -2.39899098         4289.130     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.050
                                      (S)            -9.089
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000595


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341216271
                  INT       -0.0341216271     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000813040
                  INT       -0.0000813040     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029304
                  INT        0.0000029304     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119573327
                  INT       -0.0119573327     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007875639
                  INT       -0.0007875639     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000354701
                  INT       -0.0000354701     RAT   1.0000000000
 IT   3  charge   DNS        0.0100738690
                  INT        0.0100738690     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017856404
                  INT       -0.0017856404     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000294891
                  INT        0.0000294891     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373566
                  INT        0.0164373566     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015365971
                  INT       -0.0015365971     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000045236
                  INT       -0.0000045236     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338859769
                  INT       -0.0338859769     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001373857
                  INT       -0.0001373857     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005405
                  INT        0.0000005405     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561836294
                  INT       -0.0561836294     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004564966
                  INT       -0.0004564966     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018017
                  INT        0.0000018017     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559310787
                  INT       -0.0559310787     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001595710
                  INT       -0.0001595710     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000421716
                  INT       -0.0000421716     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451123521
                  INT       -0.0451123521     RAT   1.0000000000
 IT   8  spin     DNS        0.0023279198
                  INT        0.0023279198     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002467753
                  INT       -0.0002467753     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000052004
 <SCF>:     TOTDOSEF    27.2936849520  TOTDOSEFX   27.2936849520

 <CHRDNS>:  TOTNOS       9.0000052004  DQ           0.0000052004
 <CHRDNS>:  TOTDOS      27.2936849520  TOTDOSX     27.2936849520


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000520 els.
 E_F CORRECTION     -0.00000019
 NEW FERMI ENERGY    0.70087004


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.3717   1.5323    0.0126  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0196   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9604    0.0375   0.0000  -0.00032 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.27 s      0.68
  p    2.3176   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4634   2.6102   -0.3488  -0.0067   0.01925 -0.00011    -0.00 cor    0.67
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2686   3.8944   -0.3463  -0.0072   0.01919 -0.00012    -1.29 v+c   -0.62
 E_band         2.23387443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.06
  p    2.1346   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9417   3.5947   -0.1048  -0.0211   0.00525  0.00030     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5481   4.9860   -0.0976  -0.0220   0.00523  0.00030    -2.07 v+c   -0.01
 E_band         2.88150859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.69 s      2.96
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5920   4.5968    0.1005  -0.0308  -0.00329  0.00026     0.23 cor    2.94
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1171   6.0630    0.1095  -0.0318  -0.00328  0.00026    -2.47 v+c    0.47
 E_band         3.50841107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3043   1.5378    0.0121  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0124  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6828   0.7343    0.0074  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1219  -0.0010  -0.00588  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9424    0.1331  -0.0019  -0.00611  0.00001    -0.26 v+c   -0.17
 E_band         2.15476467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.12 s     -0.38
  p    1.6111   0.7912    0.0084  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2283   0.0049  -0.00853 -0.00021    -0.07 cor   -0.38
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2404   0.0043  -0.00876 -0.00020     0.05 v+c   -0.33
 E_band         2.79587998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.11 s     -9.09
  p    1.6036   0.8218    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6381   4.6092    0.4604   0.0923   0.02570 -0.00148    -0.96 cor   -9.05
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7465   6.1125    0.4720   0.0939   0.02549 -0.00149     4.12 v+c   -4.92
 E_band         3.44860277 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2937   9.0000             0.0081           -0.00027
 E_band         4.87956951 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960356058165084     
 <SCF>:   QEL    21.894350899364433     
 <SCF>:   QEL    22.985996018730862     
 <SCF>:   QEL    24.062955443266507     
 <SCF>:   QEL    13.017561698980522     
 <SCF>:   QEL    21.942432953215665     
 <SCF>:   QEL    23.032467486552751     
 <SCF>:   QEL    24.112541133060109     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96036  -0.03964  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00960   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00960   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94243  -0.05757  -0.00000    2   0.00960  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455602

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.9251D-05     B =  9.9285D-06
     rms-error for type  2:  V =  3.7861D-05     B =  1.0824D-04
     rms-error for type  3:  V =  5.7854D-05     B =  1.0709D-05
     rms-error for type  4:  V =  4.4477D-05     B =  1.9379D-04
     rms-error for type  5:  V =  8.9509D-05     B =  3.0302D-05
     rms-error for type  6:  V =  3.5378D-05     B =  4.3352D-05
     rms-error for type  7:  V =  5.9051D-05     B =  1.6054D-04
     rms-error for type  8:  V =  5.1509D-05     B =  1.8300D-04
     iter. 128     average:  V =  8.9509D-05     B =  1.9379D-04

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.895E-04 0.194E-03 EF  0.70087 -0.00000 D  27.294 M   0.0081  -0.0003
     ETOT      -3090.30455602    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982304     2     4    core     -
          V      3  23   2  p  1/2     -36.106669
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929478     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202528     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736291
          Cr     4  24   2  p  3/2     -40.102701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415246     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649998     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162950     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393346     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659337     6    18    core     -

          V      7  23   1  s  1/2    -392.057564     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221437     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065750     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754050
          Cr     8  24   2  p  3/2     -40.120451     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634096      -345271.218    -0.997
   1   1s1/2  1/2  -1   2    -109.38633327       345271.224     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048311       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047476        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122362        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122034        -1181.516    -0.333
   1   2p1/2 -1/2   1   5      -3.99353706        -6004.497     0.333
   1   2p3/2  1/2  -2   3      -3.96121706         1180.914     0.333
   1   2p1/2  1/2   1   3      -3.99354035         6005.099    -0.333
   1   2p3/2  3/2  -2   2      -3.96121378         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635373     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61635020      1761355.716     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677875      -154129.712    -0.999
   2   2s1/2  1/2  -1   3     -38.12663682       154130.473     0.999
                                                      0.761    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964112       -25846.464    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960330        -8617.446    -0.333
   2   2p1/2 -1/2   1   5     -31.68256781       -45066.338     0.332
   2   2p3/2  1/2  -2   3     -31.25956547         8613.574     0.333
   2   2p1/2  1/2   1   3     -31.68260491        45070.080    -0.332
   2   2p3/2  3/2  -2   2     -31.25952766        25846.593     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487738       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36446023        21218.218     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63310862        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297025         -995.780    -0.326
   2   3p1/2 -1/2   1   5      -1.68091421        -5178.622     0.325
   2   3p3/2  1/2  -2   3      -1.63283267          981.485     0.341
   2   3p1/2  1/2   1   3      -1.68105197         5192.941    -0.341
   2   3p3/2  3/2  -2   3      -1.63269588         2965.615     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.671
                                      (S)             0.676
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000336

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700298     -2023733.220    -0.991
   3   1s1/2  1/2  -1   2    -392.02699791      2023733.298     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256584      -180156.584    -0.998
   3   2s1/2  1/2  -1   3     -42.98204222       180159.454     0.998
                                                      2.870    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658330       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644552       -10098.764    -0.332
   3   2p1/2 -1/2   1   5     -36.10660212       -53007.047     0.331
   3   2p3/2  1/2  -2   3     -35.58630780        10085.334     0.333
   3   2p1/2  1/2   1   3     -36.10673698        53019.986    -0.332
   3   2p3/2  3/2  -2   3     -35.58617016        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015976       -25386.058    -1.000
   3   3s1/2  1/2  -1   3      -3.92879701        25385.172     1.000
                                                     -0.886     0.000

   3   3p3/2 -3/2  -2  14      -2.01269227        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224103        -1222.209    -0.314
   3   3p1/2 -1/2   1   5      -2.07322453        -6298.310     0.314
   3   3p3/2  1/2  -2   3      -2.01179639         1178.260     0.352
   3   3p1/2  1/2   1   3      -2.07367048         6342.461    -0.352
   3   3p3/2  3/2  -2   3      -2.01135807         3598.511     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.051
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253317     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252372      2312159.111     0.990
                                                      0.156    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853405      -209106.360    -0.998
   4   2s1/2  1/2  -1   3     -48.04764750       209111.269     0.998
                                                      4.909    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304879       -35186.030    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281651       -11739.639    -0.332
   4   2p1/2 -1/2   1   5     -40.73617815       -61872.537     0.331
   4   2p3/2  1/2  -2   3     -40.10258440        11718.025     0.334
   4   2p1/2  1/2   1   3     -40.73640517        61893.310    -0.333
   4   2p3/2  3/2  -2   3     -40.10235246        35186.858     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48881417       -29939.808    -1.000
   4   3s1/2  1/2  -1   3      -4.48672841        29937.710     1.000
                                                     -2.098     0.000

   4   3p3/2 -3/2  -2  14      -2.38185333        -4284.339    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116493        -1461.164    -0.309
   4   3p1/2 -1/2   1   5      -2.45721157        -7528.442     0.309
   4   3p3/2  1/2  -2   4      -2.38048882         1397.372     0.356
   4   3p1/2  1/2   1   4      -2.45789069         7592.704    -0.356
   4   3p3/2  3/2  -2   3      -2.37982437         4283.867     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.953
                                      (S)             2.967
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000252

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524503      -345275.723    -0.997
   5   1s1/2  1/2  -1   2    -109.41524715       345275.730     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173536       -23352.219    -1.000
   5   2s1/2  1/2  -1   2      -6.77173594        23352.229     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269567        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269579        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505370        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269590         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505358         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269601         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000090     -1761353.550    -0.992
   6   1s1/2  1/2  -1   2    -355.64999601      1761353.571     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295726      -154128.581    -0.999
   6   2s1/2  1/2  -1   2     -38.16294374       154128.631     0.999
                                                      0.050    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556038       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555614        -8615.492    -0.333
   6   2p1/2 -1/2   1   5     -31.71853989       -45066.740     0.332
   6   2p3/2  1/2  -2   3     -31.29555190         8615.057     0.333
   6   2p1/2  1/2   1   3     -31.71854409        45067.167    -0.332
   6   2p3/2  3/2  -2   2     -31.29554766        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336775       -21260.938    -1.000
   6   3s1/2  1/2  -1   3      -3.39332412        21260.966     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936030        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934481         -992.649    -0.332
   6   3p1/2 -1/2   1   5      -1.70761198        -5201.952     0.332
   6   3p3/2  1/2  -2   3      -1.65932934          991.044     0.334
   6   3p1/2  1/2   1   3      -1.70762740         5203.544    -0.334
   6   3p3/2  3/2  -2   3      -1.65931387         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000086

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756507     -2023733.669    -0.991
   7   1s1/2  1/2  -1   2    -392.05756216      2023733.668     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01351206      -180158.416    -0.998
   7   2s1/2  1/2  -1   3     -43.01361976       180157.808     0.998
                                                     -0.607     0.000

   7   2p3/2 -3/2  -2   9     -35.61750577       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753357       -10090.634    -0.333
   7   2p1/2 -1/2   1   5     -36.13785026       -53014.532     0.332
   7   2p3/2  1/2  -2   3     -35.61756136        10093.344     0.333
   7   2p1/2  1/2   1   3     -36.13782308        53011.927    -0.332
   7   2p3/2  3/2  -2   2     -35.61758916        30275.913     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95569352       -25417.284    -1.000
   7   3s1/2  1/2  -1   3      -3.95596831        25417.501     1.000
                                                      0.216    -0.000

   7   3p3/2 -3/2  -2  14      -2.03670835        -3606.360    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679688        -1197.772    -0.337
   7   3p1/2 -1/2   1   5      -2.09846242        -6338.679     0.337
   7   3p3/2  1/2  -2   3      -2.03688567         1206.542     0.329
   7   3p1/2  1/2   1   3      -2.09837329         6329.854    -0.329
   7   3p3/2  3/2  -2   3      -2.03697472         3606.416     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.389
                                      (S)            -0.392
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143069     -2312162.834    -0.990
   8   1s1/2  1/2  -1   2    -430.22144408      2312162.385     0.990
                                                     -0.449     0.000

   8   2s1/2 -1/2  -1   7     -48.06437482      -209118.110    -0.998
   8   2s1/2  1/2  -1   3     -48.06712623       209102.795     0.998
                                                    -15.315     0.000

   8   2p3/2 -3/2  -2   9     -40.11937289       -35188.163    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008973       -11695.674    -0.336
   8   2p1/2 -1/2   1   5     -40.75440321       -61915.662     0.335
   8   2p3/2  1/2  -2   3     -40.12080816        11762.574     0.330
   8   2p1/2  1/2   1   3     -40.75370068        61851.388    -0.329
   8   2p3/2  3/2  -2   3     -40.12152818        35185.576     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50040234       -29951.283    -1.000
   8   3s1/2  1/2  -1   3      -4.50685203        29957.946     1.000
                                                      6.663    -0.000

   8   3p3/2 -3/2  -2  14      -2.39272781        -4287.624    -1.000
   8   3p3/2 -1/2  -2   4      -2.39470610        -1342.428    -0.403
   8   3p1/2 -1/2   1   5      -2.47381683        -7656.807     0.403
   8   3p3/2  1/2  -2   4      -2.39678915         1539.928     0.258
   8   3p1/2  1/2   1   4      -2.47172418         7457.801    -0.257
   8   3p3/2  3/2  -2   3      -2.39899556         4289.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.061
                                      (S)            -9.101
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000595


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341216213
                  INT       -0.0341216213     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000814304
                  INT       -0.0000814304     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029361
                  INT        0.0000029361     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119572601
                  INT       -0.0119572601     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007880571
                  INT       -0.0007880571     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000355765
                  INT       -0.0000355765     RAT   1.0000000000
 IT   3  charge   DNS        0.0100738898
                  INT        0.0100738898     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017884195
                  INT       -0.0017884195     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000295236
                  INT        0.0000295236     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370958
                  INT        0.0164370958     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015390780
                  INT       -0.0015390780     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000045807
                  INT       -0.0000045807     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338859710
                  INT       -0.0338859710     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001375898
                  INT       -0.0001375898     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005465
                  INT        0.0000005465     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561837304
                  INT       -0.0561837304     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004571205
                  INT       -0.0004571205     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018154
                  INT        0.0000018154     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559312435
                  INT       -0.0559312435     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001590490
                  INT       -0.0001590490     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000423087
                  INT       -0.0000423087     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451122508
                  INT       -0.0451122508     RAT   1.0000000000
 IT   8  spin     DNS        0.0023313645
                  INT        0.0023313645     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002471489
                  INT       -0.0002471489     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000100933
 <SCF>:     TOTDOSEF    27.2936563686  TOTDOSEFX   27.2936563686

 <CHRDNS>:  TOTNOS       9.0000100933  DQ           0.0000100933
 <CHRDNS>:  TOTDOS      27.2936563686  TOTDOSX     27.2936563686


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001009 els.
 E_F CORRECTION     -0.00000037
 NEW FERMI ENERGY    0.70086967


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.3717   1.5323    0.0126  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0197   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9604    0.0376   0.0000  -0.00032 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.27 s      0.68
  p    2.3176   0.6544   -0.0023  -0.0005  -0.00003 -0.00002    -0.02 ns    -0.01
  d   17.4634   2.6102   -0.3496  -0.0067   0.01928 -0.00011    -0.00 cor    0.67
  f    0.3589   0.0666    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  20.2686   3.8943   -0.3470  -0.0072   0.01922 -0.00012    -1.29 v+c   -0.62
 E_band         2.23387139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.06
  p    2.1346   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9416   3.5947   -0.1052  -0.0212   0.00526  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5480   4.9860   -0.0980  -0.0221   0.00524  0.00030    -2.07 v+c   -0.02
 E_band         2.88150748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.70 s      2.97
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5919   4.5968    0.1008  -0.0309  -0.00331  0.00027     0.23 cor    2.95
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1170   6.0630    0.1098  -0.0319  -0.00330  0.00026    -2.48 v+c    0.47
 E_band         3.50841066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3043   1.5378    0.0121  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0124  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6828   0.7343    0.0074  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1221  -0.0010  -0.00589  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9424    0.1333  -0.0019  -0.00612  0.00001    -0.26 v+c   -0.17
 E_band         2.15476575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.12 s     -0.39
  p    1.6111   0.7912    0.0084  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2288   0.0050  -0.00855 -0.00021    -0.08 cor   -0.39
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2409   0.0043  -0.00878 -0.00021     0.06 v+c   -0.33
 E_band         2.79587746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.11 s     -9.10
  p    1.6036   0.8218    0.0077   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6381   4.6092    0.4611   0.0924   0.02573 -0.00149    -0.97 cor   -9.06
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7465   6.1125    0.4726   0.0940   0.02551 -0.00149     4.13 v+c   -4.93
 E_band         3.44860134 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2937   9.0000             0.0081           -0.00027
 E_band         4.87956760 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960352552977037     
 <SCF>:   QEL    21.894347748352303     
 <SCF>:   QEL    22.985996688636796     
 <SCF>:   QEL    24.062958402418872     
 <SCF>:   QEL    13.017557299661698     
 <SCF>:   QEL    21.942436443186011     
 <SCF>:   QEL    23.032464939892783     
 <SCF>:   QEL    24.112541875136028     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00960   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00960   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00960   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00960   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00960  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00960  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00960  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00960  -0.00673

     total energy       -3090.30455601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.5015D-05     B =  9.6505D-06
     rms-error for type  2:  V =  6.2282D-05     B =  1.0196D-04
     rms-error for type  3:  V =  3.7724D-05     B =  7.4802D-06
     rms-error for type  4:  V =  6.8148D-06     B =  1.9071D-04
     rms-error for type  5:  V =  2.1603D-05     B =  2.9298D-05
     rms-error for type  6:  V =  1.4138D-05     B =  4.1748D-05
     rms-error for type  7:  V =  1.9954D-05     B =  1.5704D-04
     rms-error for type  8:  V =  4.7816D-05     B =  1.8497D-04
     iter. 129     average:  V =  6.2282D-05     B =  1.9071D-04

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.623E-04 0.191E-03 EF  0.70087 -0.00000 D  27.294 M   0.0081  -0.0003
     ETOT      -3090.30455601    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680983
          Ti     2  22   3  p  3/2      -1.632903     6    18    core     -

          V      3  23   1  s  1/2    -392.027001     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393346     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057564     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221439     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065751     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754051
          Cr     8  24   2  p  3/2     -40.120452     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472657
          Cr     8  24   3  p  3/2      -2.395862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633993      -345271.217    -0.997
   1   1s1/2  1/2  -1   2    -109.38633222       345271.224     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048227       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047389        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122281        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121952        -1181.517    -0.333
   1   2p1/2 -1/2   1   5      -3.99353623        -6004.496     0.333
   1   2p3/2  1/2  -2   3      -3.96121622         1180.913     0.333
   1   2p1/2  1/2   1   3      -3.99353952         6005.101    -0.333
   1   2p3/2  3/2  -2   2      -3.96121293         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635444     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61635088      1761355.716     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677886      -154129.714    -0.999
   2   2s1/2  1/2  -1   3     -38.12663756       154130.471     0.999
                                                      0.757    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964132       -25846.464    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960366        -8617.438    -0.333
   2   2p1/2 -1/2   1   5     -31.68256834       -45066.347     0.332
   2   2p3/2  1/2  -2   3     -31.25956600         8613.583     0.333
   2   2p1/2  1/2   1   3     -31.68260528        45070.072    -0.332
   2   2p3/2  3/2  -2   2     -31.25952835        25846.593     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487676       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36446155        21218.218     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63310800        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297028         -995.746    -0.326
   2   3p1/2 -1/2   1   5      -1.68091487        -5178.656     0.325
   2   3p3/2  1/2  -2   3      -1.63283335          981.517     0.341
   2   3p1/2  1/2   1   3      -1.68105200         5192.908    -0.341
   2   3p3/2  3/2  -2   3      -1.63269719         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.668
                                      (S)             0.673
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000334

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700392     -2023733.221    -0.991
   3   1s1/2  1/2  -1   2    -392.02699884      2023733.299     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256628      -180156.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98204282       180159.454     0.998
                                                      2.869    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658381       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644606       -10098.762    -0.332
   3   2p1/2 -1/2   1   5     -36.10660271       -53007.049     0.331
   3   2p3/2  1/2  -2   3     -35.58630839        10085.336     0.333
   3   2p1/2  1/2   1   3     -36.10673753        53019.984    -0.332
   3   2p3/2  3/2  -2   3     -35.58617080        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015986       -25386.058    -1.000
   3   3s1/2  1/2  -1   3      -3.92879754        25385.173     1.000
                                                     -0.885     0.000

   3   3p3/2 -3/2  -2  14      -2.01269236        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224127        -1222.202    -0.314
   3   3p1/2 -1/2   1   5      -2.07322490        -6298.317     0.314
   3   3p3/2  1/2  -2   3      -2.01179676         1178.266     0.352
   3   3p1/2  1/2   1   3      -2.07367071         6342.455    -0.352
   3   3p3/2  3/2  -2   3      -2.01135857         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.051
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253348     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252403      2312159.111     0.990
                                                      0.156    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853598      -209106.350    -0.998
   4   2s1/2  1/2  -1   3     -48.04764579       209111.279     0.998
                                                      4.930    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305033       -35186.028    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281710       -11739.684    -0.332
   4   2p1/2 -1/2   1   5     -40.73617781       -61872.494     0.331
   4   2p3/2  1/2  -2   3     -40.10258405        11717.981     0.334
   4   2p1/2  1/2   1   3     -40.73640576        61893.352    -0.333
   4   2p3/2  3/2  -2   3     -40.10235116        35186.860     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48881851       -29939.813    -1.000
   4   3s1/2  1/2  -1   3      -4.48672414        29937.707     1.000
                                                     -2.106     0.000

   4   3p3/2 -3/2  -2  14      -2.38185756        -4284.340    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116626        -1461.306    -0.309
   4   3p1/2 -1/2   1   5      -2.45721030        -7528.299     0.309
   4   3p3/2  1/2  -2   4      -2.38048736         1397.251     0.357
   4   3p1/2  1/2   1   4      -2.45789223         7592.827    -0.356
   4   3p3/2  3/2  -2   3      -2.37982020         4283.866     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.966
                                      (S)             2.979
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000253

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524420      -345275.722    -0.997
   5   1s1/2  1/2  -1   2    -109.41524633       345275.730     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173462       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77173519        23352.229     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269496        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269507        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505299        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269518         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505287         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269529         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000129     -1761353.549    -0.992
   6   1s1/2  1/2  -1   2    -355.64999640      1761353.571     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295806      -154128.580    -0.999
   6   2s1/2  1/2  -1   2     -38.16294440       154128.631     0.999
                                                      0.051    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556114       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555686        -8615.494    -0.333
   6   2p1/2 -1/2   1   5     -31.71854056       -45066.738     0.332
   6   2p3/2  1/2  -2   3     -31.29555258         8615.055     0.333
   6   2p1/2  1/2   1   3     -31.71854480        45067.169    -0.332
   6   2p3/2  3/2  -2   2     -31.29554830        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336850       -21260.940    -1.000
   6   3s1/2  1/2  -1   3      -3.39332441        21260.967     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936100        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934536         -992.657    -0.332
   6   3p1/2 -1/2   1   5      -1.70761239        -5201.945     0.332
   6   3p3/2  1/2  -2   3      -1.65932973          991.036     0.334
   6   3p1/2  1/2   1   3      -1.70762795         5203.552    -0.334
   6   3p3/2  3/2  -2   3      -1.65931411         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000086

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756547     -2023733.668    -0.991
   7   1s1/2  1/2  -1   2    -392.05756255      2023733.668     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01351162      -180158.421    -0.998
   7   2s1/2  1/2  -1   3     -43.01362155       180157.802     0.998
                                                     -0.620     0.000

   7   2p3/2 -3/2  -2   9     -35.61750554       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753391       -10090.605    -0.333
   7   2p1/2 -1/2   1   5     -36.13785118       -53014.559     0.332
   7   2p3/2  1/2  -2   3     -35.61756229        10093.372     0.333
   7   2p1/2  1/2   1   3     -36.13782343        53011.899    -0.332
   7   2p3/2  3/2  -2   2     -35.61759067        30275.912     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95569117       -25417.284    -1.000
   7   3s1/2  1/2  -1   3      -3.95597171        25417.504     1.000
                                                      0.221    -0.000

   7   3p3/2 -3/2  -2  14      -2.03670602        -3606.360    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679641        -1197.681    -0.337
   7   3p1/2 -1/2   1   5      -2.09846385        -6338.772     0.337
   7   3p3/2  1/2  -2   3      -2.03688707         1206.636     0.329
   7   3p1/2  1/2   1   3      -2.09837284         6329.761    -0.329
   7   3p3/2  3/2  -2   3      -2.03697800         3606.417     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.398
                                      (S)            -0.400
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143253     -2312162.835    -0.990
   8   1s1/2  1/2  -1   2    -430.22144596      2312162.386     0.990
                                                     -0.449     0.000

   8   2s1/2 -1/2  -1   7     -48.06437367      -209118.124    -0.998
   8   2s1/2  1/2  -1   3     -48.06712933       209102.785     0.998
                                                    -15.339     0.000

   8   2p3/2 -3/2  -2   9     -40.11937230       -35188.166    -0.998
   8   2p3/2 -1/2  -2   4     -40.12009024       -11695.623    -0.336
   8   2p1/2 -1/2   1   5     -40.75440484       -61915.712     0.335
   8   2p3/2  1/2  -2   3     -40.12080978        11762.626     0.330
   8   2p1/2  1/2   1   3     -40.75370123        61851.339    -0.329
   8   2p3/2  3/2  -2   3     -40.12153092        35185.575     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50039756       -29951.278    -1.000
   8   3s1/2  1/2  -1   3      -4.50685715        29957.952     1.000
                                                      6.674    -0.000

   8   3p3/2 -3/2  -2  14      -2.39272318        -4287.623    -1.000
   8   3p3/2 -1/2  -2   4      -2.39470434        -1342.312    -0.403
   8   3p1/2 -1/2   1   5      -2.47381895        -7656.925     0.403
   8   3p3/2  1/2  -2   4      -2.39679056         1540.116     0.258
   8   3p1/2  1/2   1   4      -2.47172311         7457.612    -0.257
   8   3p3/2  3/2  -2   3      -2.39900053         4289.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.075
                                      (S)            -9.114
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000596


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341214962
                  INT       -0.0341214962     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000815797
                  INT       -0.0000815797     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029427
                  INT        0.0000029427     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119576103
                  INT       -0.0119576103     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007885931
                  INT       -0.0007885931     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000357018
                  INT       -0.0000357018     RAT   1.0000000000
 IT   3  charge   DNS        0.0100739139
                  INT        0.0100739139     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017916364
                  INT       -0.0017916364     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000295636
                  INT        0.0000295636     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372627
                  INT        0.0164372627     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015419692
                  INT       -0.0015419692     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000046462
                  INT       -0.0000046462     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338859019
                  INT       -0.0338859019     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001378259
                  INT       -0.0001378259     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005532
                  INT        0.0000005532     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561835187
                  INT       -0.0561835187     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004578519
                  INT       -0.0004578519     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018323
                  INT        0.0000018323     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559308021
                  INT       -0.0559308021     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001584584
                  INT       -0.0001584584     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000424654
                  INT       -0.0000424654     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451114141
                  INT       -0.0451114141     RAT   1.0000000000
 IT   8  spin     DNS        0.0023353359
                  INT        0.0023353359     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002475770
                  INT       -0.0002475770     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000056704
 <SCF>:     TOTDOSEF    27.2937528595  TOTDOSEFX   27.2937528595

 <CHRDNS>:  TOTNOS       9.0000056704  DQ           0.0000056704
 <CHRDNS>:  TOTDOS      27.2937528595  TOTDOSX     27.2937528595


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000567 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.70086946


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.3717   1.5323    0.0127  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0197   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9604    0.0376   0.0000  -0.00032 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.27 s      0.67
  p    2.3176   0.6544   -0.0023  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.01
  d   17.4635   2.6102   -0.3504  -0.0067   0.01932 -0.00011    -0.00 cor    0.67
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2687   3.8943   -0.3478  -0.0072   0.01926 -0.00012    -1.29 v+c   -0.62
 E_band         2.23387133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.06
  p    2.1346   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9417   3.5947   -0.1057  -0.0212   0.00528  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5481   4.9860   -0.0984  -0.0221   0.00526  0.00030    -2.07 v+c   -0.02
 E_band         2.88150703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.71 s      2.98
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5920   4.5968    0.1012  -0.0310  -0.00333  0.00027     0.23 cor    2.97
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1171   6.0630    0.1102  -0.0321  -0.00333  0.00026    -2.49 v+c    0.48
 E_band         3.50840709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0044   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0121  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0124  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6828   0.7343    0.0075  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1224  -0.0010  -0.00591  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9424    0.1335  -0.0019  -0.00614  0.00001    -0.27 v+c   -0.17
 E_band         2.15476606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.13 s     -0.40
  p    1.6111   0.7912    0.0084  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8841   3.5849    0.2294   0.0050  -0.00858 -0.00021    -0.08 cor   -0.40
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2415   0.0044  -0.00881 -0.00021     0.06 v+c   -0.34
 E_band         2.79587890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.12 s     -9.11
  p    1.6036   0.8218    0.0077   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6381   4.6092    0.4619   0.0926   0.02576 -0.00149    -0.97 cor   -9.07
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7465   6.1125    0.4734   0.0942   0.02554 -0.00150     4.14 v+c   -4.94
 E_band         3.44860187 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2938   9.0000             0.0082           -0.00027
 E_band         4.87956676 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960350337906277     
 <SCF>:   QEL    21.894348966523509     
 <SCF>:   QEL    22.985997481440432     
 <SCF>:   QEL    24.062954003416145     
 <SCF>:   QEL    13.017554616705484     
 <SCF>:   QEL    21.942437550081284     
 <SCF>:   QEL    23.032468063731830     
 <SCF>:   QEL    24.112544854986027     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.6541D-05     B =  9.4689D-06
     rms-error for type  2:  V =  2.3770D-05     B =  9.4740D-05
     rms-error for type  3:  V =  5.5871D-06     B =  3.9134D-06
     rms-error for type  4:  V =  2.5684D-05     B =  1.8716D-04
     rms-error for type  5:  V =  3.9565D-05     B =  2.8141D-05
     rms-error for type  6:  V =  9.4928D-06     B =  3.9909D-05
     rms-error for type  7:  V =  3.0959D-05     B =  1.5300D-04
     rms-error for type  8:  V =  2.8785D-05     B =  1.8725D-04
     iter. 130     average:  V =  3.9565D-05     B =  1.8725D-04

     execution time for last iteration        13.424 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.396E-04 0.187E-03 EF  0.70087 -0.00000 D  27.294 M   0.0082  -0.0003
     ETOT      -3090.30455599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680983
          Ti     2  22   3  p  3/2      -1.632903     6    18    core     -

          V      3  23   1  s  1/2    -392.027002     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057564     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221440     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065752     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754052
          Cr     8  24   2  p  3/2     -40.120452     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633942      -345271.217    -0.997
   1   1s1/2  1/2  -1   2    -109.38633168       345271.223     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048185       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047346        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122242        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121912        -1181.518    -0.333
   1   2p1/2 -1/2   1   5      -3.99353582        -6004.496     0.333
   1   2p3/2  1/2  -2   3      -3.96121581         1180.912     0.333
   1   2p1/2  1/2   1   3      -3.99353912         6005.101    -0.333
   1   2p3/2  3/2  -2   2      -3.96121251         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635468     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61635110      1761355.716     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677868      -154129.716    -0.999
   2   2s1/2  1/2  -1   3     -38.12663784       154130.470     0.999
                                                      0.754    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964122       -25846.465    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960367        -8617.432    -0.333
   2   2p1/2 -1/2   1   5     -31.68256847       -45066.353     0.332
   2   2p3/2  1/2  -2   3     -31.25956613         8613.589     0.333
   2   2p1/2  1/2   1   3     -31.68260529        45070.066    -0.332
   2   2p3/2  3/2  -2   2     -31.25952860        25846.593     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487614       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36446231        21218.218     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63310738        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63297013         -995.721    -0.326
   2   3p1/2 -1/2   1   5      -1.68091516        -5178.681     0.325
   2   3p3/2  1/2  -2   3      -1.63283365          981.541     0.341
   2   3p1/2  1/2   1   3      -1.68105183         5192.885    -0.341
   2   3p3/2  3/2  -2   3      -1.63269795         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.665
                                      (S)             0.670
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000333

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700422     -2023733.221    -0.991
   3   1s1/2  1/2  -1   2    -392.02699913      2023733.299     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256625      -180156.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98204290       180159.454     0.998
                                                      2.868    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658382       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644611       -10098.761    -0.332
   3   2p1/2 -1/2   1   5     -36.10660278       -53007.051     0.331
   3   2p3/2  1/2  -2   3     -35.58630846        10085.337     0.333
   3   2p1/2  1/2   1   3     -36.10673758        53019.983    -0.332
   3   2p3/2  3/2  -2   3     -35.58617089        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015969       -25386.058    -1.000
   3   3s1/2  1/2  -1   3      -3.92879762        25385.173     1.000
                                                     -0.885     0.000

   3   3p3/2 -3/2  -2  14      -2.01269221        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224119        -1222.197    -0.314
   3   3p1/2 -1/2   1   5      -2.07322490        -6298.321     0.314
   3   3p3/2  1/2  -2   3      -2.01179677         1178.270     0.352
   3   3p1/2  1/2   1   3      -2.07367063         6342.451    -0.352
   3   3p3/2  3/2  -2   3      -2.01135866         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.050
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253369     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252422      2312159.112     0.990
                                                      0.157    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853742      -209106.342    -0.998
   4   2s1/2  1/2  -1   3     -48.04764452       209111.287     0.998
                                                      4.945    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305147       -35186.027    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281754       -11739.717    -0.332
   4   2p1/2 -1/2   1   5     -40.73617755       -61872.462     0.331
   4   2p3/2  1/2  -2   3     -40.10258378        11717.948     0.334
   4   2p1/2  1/2   1   3     -40.73640619        61893.384    -0.333
   4   2p3/2  3/2  -2   3     -40.10235019        35186.861     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48882179       -29939.817    -1.000
   4   3s1/2  1/2  -1   3      -4.48672100        29937.704     1.000
                                                     -2.113     0.000

   4   3p3/2 -3/2  -2  14      -2.38186075        -4284.341    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116730        -1461.412    -0.309
   4   3p1/2 -1/2   1   5      -2.45720939        -7528.192     0.309
   4   3p3/2  1/2  -2   4      -2.38048631         1397.160     0.357
   4   3p1/2  1/2   1   4      -2.45789342         7592.919    -0.356
   4   3p3/2  3/2  -2   3      -2.37981715         4283.865     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.975
                                      (S)             2.989
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000254

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524396      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41524609       345275.729     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173443       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77173500        23352.230     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269480        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269491        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505282        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269502         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505271         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269513         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000112     -1761353.549    -0.992
   6   1s1/2  1/2  -1   2    -355.64999623      1761353.570     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295821      -154128.580    -0.999
   6   2s1/2  1/2  -1   2     -38.16294444       154128.631     0.999
                                                      0.051    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556125       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555694        -8615.495    -0.333
   6   2p1/2 -1/2   1   5     -31.71854061       -45066.736     0.332
   6   2p3/2  1/2  -2   3     -31.29555263         8615.054     0.333
   6   2p1/2  1/2   1   3     -31.71854488        45067.170    -0.332
   6   2p3/2  3/2  -2   2     -31.29554833        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336876       -21260.940    -1.000
   6   3s1/2  1/2  -1   3      -3.39332434        21260.968     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936124        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934549         -992.663    -0.332
   6   3p1/2 -1/2   1   5      -1.70761241        -5201.939     0.332
   6   3p3/2  1/2  -2   3      -1.65932975          991.030     0.334
   6   3p1/2  1/2   1   3      -1.70762808         5203.558    -0.334
   6   3p3/2  3/2  -2   3      -1.65931402         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000086

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756514     -2023733.668    -0.991
   7   1s1/2  1/2  -1   2    -392.05756222      2023733.667     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01351069      -180158.425    -0.998
   7   2s1/2  1/2  -1   3     -43.01362226       180157.796     0.998
                                                     -0.629     0.000

   7   2p3/2 -3/2  -2   9     -35.61750476       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753357       -10090.584    -0.333
   7   2p1/2 -1/2   1   5     -36.13785126       -53014.579     0.332
   7   2p3/2  1/2  -2   3     -35.61756238        10093.393     0.333
   7   2p1/2  1/2   1   3     -36.13782309        53011.879    -0.332
   7   2p3/2  3/2  -2   2     -35.61759119        30275.911     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95568904       -25417.283    -1.000
   7   3s1/2  1/2  -1   3      -3.95597382        25417.506     1.000
                                                      0.224    -0.000

   7   3p3/2 -3/2  -2  14      -2.03670392        -3606.360    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679569        -1197.614    -0.337
   7   3p1/2 -1/2   1   5      -2.09846453        -6338.839     0.337
   7   3p3/2  1/2  -2   3      -2.03688773         1206.705     0.329
   7   3p1/2  1/2   1   3      -2.09837213         6329.691    -0.329
   7   3p3/2  3/2  -2   3      -2.03698004         3606.418     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.404
                                      (S)            -0.406
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000044

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143315     -2312162.836    -0.990
   8   1s1/2  1/2  -1   2    -430.22144660      2312162.386     0.990
                                                     -0.450     0.000

   8   2s1/2 -1/2  -1   7     -48.06437216      -209118.134    -0.998
   8   2s1/2  1/2  -1   3     -48.06713102       209102.777     0.998
                                                    -15.356     0.000

   8   2p3/2 -3/2  -2   9     -40.11937119       -35188.167    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008997       -11695.585    -0.336
   8   2p1/2 -1/2   1   5     -40.75440541       -61915.749     0.335
   8   2p3/2  1/2  -2   3     -40.12081034        11762.665     0.330
   8   2p1/2  1/2   1   3     -40.75370098        61851.301    -0.329
   8   2p3/2  3/2  -2   3     -40.12153232        35185.574     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50039367       -29951.274    -1.000
   8   3s1/2  1/2  -1   3      -4.50686071        29957.956     1.000
                                                      6.682    -0.000

   8   3p3/2 -3/2  -2  14      -2.39271942        -4287.622    -1.000
   8   3p3/2 -1/2  -2   4      -2.39470273        -1342.224    -0.403
   8   3p1/2 -1/2   1   5      -2.47382026        -7657.014     0.403
   8   3p3/2  1/2  -2   4      -2.39679134         1540.257     0.257
   8   3p1/2  1/2   1   4      -2.47172203         7457.469    -0.257
   8   3p3/2  3/2  -2   3      -2.39900400         4289.134     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.085
                                      (S)            -9.125
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000597


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341213926
                  INT       -0.0341213926     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000816926
                  INT       -0.0000816926     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029476
                  INT        0.0000029476     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119579743
                  INT       -0.0119579743     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007890058
                  INT       -0.0007890058     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000357949
                  INT       -0.0000357949     RAT   1.0000000000
 IT   3  charge   DNS        0.0100740029
                  INT        0.0100740029     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017940565
                  INT       -0.0017940565     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000295940
                  INT        0.0000295940     RAT   1.0000000000
 IT   4  charge   DNS        0.0164375282
                  INT        0.0164375282     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015441381
                  INT       -0.0015441381     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000046949
                  INT       -0.0000046949     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338858458
                  INT       -0.0338858458     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001380035
                  INT       -0.0001380035     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005583
                  INT        0.0000005583     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561833076
                  INT       -0.0561833076     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004584029
                  INT       -0.0004584029     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018450
                  INT        0.0000018450     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559304528
                  INT       -0.0559304528     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001580308
                  INT       -0.0001580308     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000425811
                  INT       -0.0000425811     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451107775
                  INT       -0.0451107775     RAT   1.0000000000
 IT   8  spin     DNS        0.0023383125
                  INT        0.0023383125     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002478973
                  INT       -0.0002478973     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001992
 <SCF>:     TOTDOSEF    27.2938244899  TOTDOSEFX   27.2938244899

 <CHRDNS>:  TOTNOS       9.0000001992  DQ           0.0000001992
 <CHRDNS>:  TOTDOS      27.2938244899  TOTDOSX     27.2938244899


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000020 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086945


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.3717   1.5323    0.0127  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0197   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0377   0.0000  -0.00032 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.67
  p    2.3176   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.01
  d   17.4636   2.6102   -0.3510  -0.0067   0.01935 -0.00011    -0.00 cor    0.67
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2688   3.8943   -0.3485  -0.0071   0.01929 -0.00012    -1.29 v+c   -0.63
 E_band         2.23387174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.21 s      2.06
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9418   3.5947   -0.1060  -0.0212   0.00529  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5483   4.9860   -0.0987  -0.0221   0.00527  0.00030    -2.07 v+c   -0.02
 E_band         2.88150683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.72 s      2.99
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5968    0.1015  -0.0311  -0.00335  0.00027     0.23 cor    2.98
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1172   6.0630    0.1105  -0.0321  -0.00335  0.00026    -2.50 v+c    0.48
 E_band         3.50840814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0044   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0121  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0124  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6829   0.7343    0.0075  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1225  -0.0010  -0.00592  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8728   3.9424    0.1337  -0.0019  -0.00615  0.00001    -0.27 v+c   -0.17
 E_band         2.15476627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.13 s     -0.41
  p    1.6111   0.7912    0.0084  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8841   3.5849    0.2298   0.0051  -0.00859 -0.00021    -0.08 cor   -0.40
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2420   0.0044  -0.00882 -0.00021     0.07 v+c   -0.34
 E_band         2.79587822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.13 s     -9.12
  p    1.6036   0.8218    0.0077   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6380   4.6092    0.4625   0.0927   0.02578 -0.00149    -0.97 cor   -9.09
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7464   6.1125    0.4740   0.0943   0.02557 -0.00150     4.14 v+c   -4.94
 E_band         3.44860181 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2938   9.0000             0.0082           -0.00027
 E_band         4.87956685 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960349677650663     
 <SCF>:   QEL    21.894349776603292     
 <SCF>:   QEL    22.985997059661912     
 <SCF>:   QEL    24.062956138458691     
 <SCF>:   QEL    13.017554544528195     
 <SCF>:   QEL    21.942437736738423     
 <SCF>:   QEL    23.032466570229200     
 <SCF>:   QEL    24.112545460790422     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.7102D-05     B =  9.4325D-06
     rms-error for type  2:  V =  1.5503D-05     B =  8.9519D-05
     rms-error for type  3:  V =  1.2480D-05     B =  1.9661D-06
     rms-error for type  4:  V =  2.8681D-06     B =  1.8459D-04
     rms-error for type  5:  V =  3.7682D-05     B =  2.7321D-05
     rms-error for type  6:  V =  7.9199D-06     B =  3.8592D-05
     rms-error for type  7:  V =  1.4055D-05     B =  1.5002D-04
     rms-error for type  8:  V =  1.6066D-05     B =  1.8891D-04
     iter. 131     average:  V =  3.7682D-05     B =  1.8891D-04

     execution time for last iteration        13.407 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.377E-04 0.189E-03 EF  0.70087 -0.00000 D  27.294 M   0.0082  -0.0003
     ETOT      -3090.30455599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386335     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680983
          Ti     2  22   3  p  3/2      -1.632903     6    18    core     -

          V      3  23   1  s  1/2    -392.027002     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649998     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057563     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065752     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754052
          Cr     8  24   2  p  3/2     -40.120452     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633869      -345271.216    -0.997
   1   1s1/2  1/2  -1   2    -109.38633091       345271.222     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048128       -23336.122    -1.000
   1   2s1/2  1/2  -1   3      -6.75047284        23336.117     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122189        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121857        -1181.520    -0.333
   1   2p1/2 -1/2   1   5      -3.99353525        -6004.494     0.333
   1   2p3/2  1/2  -2   3      -3.96121525         1180.910     0.333
   1   2p1/2  1/2   1   3      -3.99353858         6005.103    -0.333
   1   2p3/2  3/2  -2   2      -3.96121193         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635513     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61635151      1761355.717     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677836      -154129.719    -0.999
   2   2s1/2  1/2  -1   3     -38.12663836       154130.468     0.999
                                                      0.749    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964102       -25846.465    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960370        -8617.421    -0.333
   2   2p1/2 -1/2   1   5     -31.68256871       -45066.364     0.332
   2   2p3/2  1/2  -2   3     -31.25956638         8613.600     0.333
   2   2p1/2  1/2   1   3     -31.68260533        45070.056    -0.332
   2   2p3/2  3/2  -2   2     -31.25952906        25846.592     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487491       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36446370        21218.218     1.000
                                                     -0.105     0.000

   2   3p3/2 -3/2  -2  14      -1.63310617        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296979         -995.675    -0.326
   2   3p1/2 -1/2   1   5      -1.68091568        -5178.727     0.326
   2   3p3/2  1/2  -2   3      -1.63283419          981.585     0.341
   2   3p1/2  1/2   1   3      -1.68105148         5192.841    -0.341
   2   3p3/2  3/2  -2   3      -1.63269934         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.661
                                      (S)             0.666
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000330

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700494     -2023733.222    -0.991
   3   1s1/2  1/2  -1   2    -392.02699983      2023733.300     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256643      -180156.586    -0.998
   3   2s1/2  1/2  -1   3     -42.98204319       180159.454     0.998
                                                      2.868    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658406       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644637       -10098.760    -0.332
   3   2p1/2 -1/2   1   5     -36.10660307       -53007.052     0.331
   3   2p3/2  1/2  -2   3     -35.58630876        10085.339     0.333
   3   2p1/2  1/2   1   3     -36.10673785        53019.982    -0.332
   3   2p3/2  3/2  -2   3     -35.58617121        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015960       -25386.058    -1.000
   3   3s1/2  1/2  -1   3      -3.92879783        25385.174     1.000
                                                     -0.884     0.000

   3   3p3/2 -3/2  -2  14      -2.01269212        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224120        -1222.192    -0.314
   3   3p1/2 -1/2   1   5      -2.07322500        -6298.326     0.314
   3   3p3/2  1/2  -2   3      -2.01179687         1178.274     0.352
   3   3p1/2  1/2   1   3      -2.07367064         6342.447    -0.352
   3   3p3/2  3/2  -2   3      -2.01135885         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.050
                                      (S)             2.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253381     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20252433      2312159.113     0.990
                                                      0.157    -0.000

   4   2s1/2 -1/2  -1   7     -48.04854007      -209106.327    -0.998
   4   2s1/2  1/2  -1   3     -48.04764165       209111.302     0.998
                                                      4.976    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305353       -35186.024    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281816       -11739.784    -0.332
   4   2p1/2 -1/2   1   5     -40.73617675       -61872.398     0.331
   4   2p3/2  1/2  -2   3     -40.10258296        11717.881     0.334
   4   2p1/2  1/2   1   3     -40.73640680        61893.448    -0.333
   4   2p3/2  3/2  -2   3     -40.10234792        35186.864     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48882821       -29939.823    -1.000
   4   3s1/2  1/2  -1   3      -4.48671433        29937.698     1.000
                                                     -2.125     0.000

   4   3p3/2 -3/2  -2  14      -2.38186700        -4284.342    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116914        -1461.628    -0.309
   4   3p1/2 -1/2   1   5      -2.45720729        -7527.975     0.309
   4   3p3/2  1/2  -2   4      -2.38048391         1396.975     0.357
   4   3p1/2  1/2   1   4      -2.45789558         7593.105    -0.357
   4   3p3/2  3/2  -2   3      -2.37981065         4283.864     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.994
                                      (S)             3.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000256

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524387      -345275.720    -0.997
   5   1s1/2  1/2  -1   2    -109.41524600       345275.728     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173442       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77173498        23352.230     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269483        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269494        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505285        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269505         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505274         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269515         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000069     -1761353.548    -0.992
   6   1s1/2  1/2  -1   2    -355.64999580      1761353.570     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295837      -154128.578    -0.999
   6   2s1/2  1/2  -1   2     -38.16294440       154128.630     0.999
                                                      0.052    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556134       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555698        -8615.498    -0.333
   6   2p1/2 -1/2   1   5     -31.71854059       -45066.733     0.332
   6   2p3/2  1/2  -2   3     -31.29555262         8615.051     0.333
   6   2p1/2  1/2   1   3     -31.71854491        45067.172    -0.332
   6   2p3/2  3/2  -2   2     -31.29554826        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336918       -21260.941    -1.000
   6   3s1/2  1/2  -1   3      -3.39332413        21260.968     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936164        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934568         -992.674    -0.332
   6   3p1/2 -1/2   1   5      -1.70761238        -5201.928     0.332
   6   3p3/2  1/2  -2   3      -1.65932973          991.020     0.334
   6   3p1/2  1/2   1   3      -1.70762827         5203.569    -0.334
   6   3p3/2  3/2  -2   3      -1.65931379         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000087

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756463     -2023733.667    -0.991
   7   1s1/2  1/2  -1   2    -392.05756170      2023733.666     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01350893      -180158.434    -0.998
   7   2s1/2  1/2  -1   3     -43.01362380       180157.786     0.998
                                                     -0.647     0.000

   7   2p3/2 -3/2  -2   9     -35.61750331       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753298       -10090.542    -0.333
   7   2p1/2 -1/2   1   5     -36.13785152       -53014.619     0.332
   7   2p3/2  1/2  -2   3     -35.61756265        10093.435     0.333
   7   2p1/2  1/2   1   3     -36.13782251        53011.838    -0.332
   7   2p3/2  3/2  -2   2     -35.61759232        30275.910     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95568485       -25417.280    -1.000
   7   3s1/2  1/2  -1   3      -3.95597814        25417.510     1.000
                                                      0.230    -0.000

   7   3p3/2 -3/2  -2  14      -2.03669982        -3606.359    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679433        -1197.479    -0.337
   7   3p1/2 -1/2   1   5      -2.09846598        -6338.975     0.337
   7   3p3/2  1/2  -2   3      -2.03688914         1206.843     0.329
   7   3p1/2  1/2   1   3      -2.09837081         6329.552    -0.329
   7   3p3/2  3/2  -2   3      -2.03698424         3606.419     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.416
                                      (S)            -0.419
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143449     -2312162.838    -0.990
   8   1s1/2  1/2  -1   2    -430.22144800      2312162.387     0.990
                                                     -0.451     0.000

   8   2s1/2 -1/2  -1   7     -48.06436923      -209118.154    -0.998
   8   2s1/2  1/2  -1   3     -48.06713470       209102.761     0.998
                                                    -15.393     0.000

   8   2p3/2 -3/2  -2   9     -40.11936908       -35188.171    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008958       -11695.505    -0.336
   8   2p1/2 -1/2   1   5     -40.75440675       -61915.826     0.335
   8   2p3/2  1/2  -2   3     -40.12081169        11762.747     0.330
   8   2p1/2  1/2   1   3     -40.75370063        61851.224    -0.329
   8   2p3/2  3/2  -2   3     -40.12153540        35185.571     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50038567       -29951.266    -1.000
   8   3s1/2  1/2  -1   3      -4.50686815        29957.964     1.000
                                                      6.699    -0.000

   8   3p3/2 -3/2  -2  14      -2.39271167        -4287.620    -1.000
   8   3p3/2 -1/2  -2   4      -2.39469946        -1342.043    -0.403
   8   3p1/2 -1/2   1   5      -2.47382304        -7657.197     0.403
   8   3p3/2  1/2  -2   4      -2.39679302         1540.551     0.257
   8   3p1/2  1/2   1   4      -2.47171983         7457.174    -0.257
   8   3p3/2  3/2  -2   3      -2.39901124         4289.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.106
                                      (S)            -9.146
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000598


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341213347
                  INT       -0.0341213347     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000819223
                  INT       -0.0000819223     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029577
                  INT        0.0000029577     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119582120
                  INT       -0.0119582120     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007899846
                  INT       -0.0007899846     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000359787
                  INT       -0.0000359787     RAT   1.0000000000
 IT   3  charge   DNS        0.0100740268
                  INT        0.0100740268     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017990821
                  INT       -0.0017990821     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000296589
                  INT        0.0000296589     RAT   1.0000000000
 IT   4  charge   DNS        0.0164374976
                  INT        0.0164374976     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015486218
                  INT       -0.0015486218     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000047918
                  INT       -0.0000047918     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338858270
                  INT       -0.0338858270     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001383725
                  INT       -0.0001383725     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005684
                  INT        0.0000005684     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561832256
                  INT       -0.0561832256     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004595397
                  INT       -0.0004595397     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018700
                  INT        0.0000018700     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559302105
                  INT       -0.0559302105     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001571635
                  INT       -0.0001571635     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000428188
                  INT       -0.0000428188     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451100242
                  INT       -0.0451100242     RAT   1.0000000000
 IT   8  spin     DNS        0.0023445329
                  INT        0.0023445329     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002485654
                  INT       -0.0002485654     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997999
 <SCF>:     TOTDOSEF    27.2938598526  TOTDOSEFX   27.2938598526

 <CHRDNS>:  TOTNOS       8.9999997999  DQ          -0.0000002001
 <CHRDNS>:  TOTDOS      27.2938598526  TOTDOSX     27.2938598526


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086946


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.3717   1.5323    0.0127  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0198   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0378   0.0000  -0.00032 -0.00001    -0.66 v+c   -0.66
 E_band         1.28609205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.67
  p    2.3176   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.01
  d   17.4637   2.6102   -0.3523  -0.0067   0.01941 -0.00011    -0.00 cor    0.66
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2688   3.8944   -0.3497  -0.0071   0.01935 -0.00013    -1.29 v+c   -0.63
 E_band         2.23387232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.22 s      2.06
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9418   3.5947   -0.1066  -0.0212   0.00531  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5483   4.9860   -0.0994  -0.0221   0.00530  0.00030    -2.07 v+c   -0.02
 E_band         2.88150757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.73 s      3.01
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5968    0.1020  -0.0312  -0.00339  0.00027     0.23 cor    2.99
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1172   6.0630    0.1111  -0.0323  -0.00338  0.00026    -2.51 v+c    0.48
 E_band         3.50840697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0044   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0122  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00043 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0125  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.28 s      0.10
  p    1.6829   0.7343    0.0075  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6706   2.5892    0.1229  -0.0010  -0.00594  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8728   3.9424    0.1341  -0.0019  -0.00618  0.00001    -0.27 v+c   -0.17
 E_band         2.15476659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034  -0.0000  -0.00000 -0.00000     0.14 s     -0.42
  p    1.6111   0.7912    0.0084  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8841   3.5849    0.2307   0.0052  -0.00863 -0.00021    -0.08 cor   -0.42
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0058   5.0325    0.2429   0.0045  -0.00886 -0.00021     0.07 v+c   -0.34
 E_band         2.79587890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.14 s     -9.15
  p    1.6036   0.8218    0.0077   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6379   4.6092    0.4637   0.0929   0.02583 -0.00149    -0.97 cor   -9.11
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7463   6.1125    0.4753   0.0945   0.02561 -0.00150     4.15 v+c   -4.96
 E_band         3.44860211 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2939   9.0000             0.0082           -0.00028
 E_band         4.87956711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960349000755459     
 <SCF>:   QEL    21.894350878048741     
 <SCF>:   QEL    22.985998214373819     
 <SCF>:   QEL    24.062954157988472     
 <SCF>:   QEL    13.017555425806750     
 <SCF>:   QEL    21.942437881539949     
 <SCF>:   QEL    23.032467099697076     
 <SCF>:   QEL    24.112546924783562     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.3129D-05     B =  9.5658D-06
     rms-error for type  2:  V =  5.2677D-06     B =  7.9401D-05
     rms-error for type  3:  V =  7.6472D-06     B =  5.1326D-06
     rms-error for type  4:  V =  1.8365D-05     B =  1.7960D-04
     rms-error for type  5:  V =  3.0280D-05     B =  2.5816D-05
     rms-error for type  6:  V =  9.7144D-06     B =  3.6111D-05
     rms-error for type  7:  V =  1.0596D-05     B =  1.4406D-04
     rms-error for type  8:  V =  1.4810D-05     B =  1.9217D-04
     iter. 132     average:  V =  3.0280D-05     B =  1.9217D-04

     execution time for last iteration        13.424 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.303E-04 0.192E-03 EF  0.70087  0.00000 D  27.294 M   0.0082  -0.0003
     ETOT      -3090.30455599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750476     2     4    core     -
          Al     1  13   2  p  1/2      -3.993536
          Al     1  13   2  p  3/2      -3.961216     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126709     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680983
          Ti     2  22   3  p  3/2      -1.632903     6    18    core     -

          V      3  23   1  s  1/2    -392.027004     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202530     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649998     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955832     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221444     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065753     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754054
          Cr     8  24   2  p  3/2     -40.120454     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503627     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633759      -345271.214    -0.997
   1   1s1/2  1/2  -1   2    -109.38632975       345271.221     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048043       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75047191        23336.118     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122111        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121776        -1181.523    -0.333
   1   2p1/2 -1/2   1   5      -3.99353441        -6004.491     0.333
   1   2p3/2  1/2  -2   3      -3.96121440         1180.907     0.333
   1   2p1/2  1/2   1   3      -3.99353776         6005.106    -0.333
   1   2p3/2  3/2  -2   2      -3.96121105         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635614     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61635245      1761355.717     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677801      -154129.724    -0.999
   2   2s1/2  1/2  -1   3     -38.12663949       154130.464     0.999
                                                      0.741    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964091       -25846.466    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960396        -8617.401    -0.333
   2   2p1/2 -1/2   1   5     -31.68256935       -45066.383     0.332
   2   2p3/2  1/2  -2   3     -31.25956702         8613.620     0.333
   2   2p1/2  1/2   1   3     -31.68260560        45070.037    -0.332
   2   2p3/2  3/2  -2   2     -31.25953008        25846.592     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36487287       -21218.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36446616        21218.219     1.000
                                                     -0.104     0.000

   2   3p3/2 -3/2  -2  14      -1.63310414        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296928         -995.595    -0.326
   2   3p1/2 -1/2   1   5      -1.68091662        -5178.806     0.326
   2   3p3/2  1/2  -2   3      -1.63283516          981.660     0.341
   2   3p1/2  1/2   1   3      -1.68105092         5192.765    -0.340
   2   3p3/2  3/2  -2   3      -1.63270180         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.653
                                      (S)             0.658
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000326

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700637     -2023733.223    -0.991
   3   1s1/2  1/2  -1   2    -392.02700122      2023733.301     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256699      -180156.588    -0.998
   3   2s1/2  1/2  -1   3     -42.98204382       180159.455     0.998
                                                      2.867    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658473       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644705       -10098.759    -0.332
   3   2p1/2 -1/2   1   5     -36.10660377       -53007.053     0.331
   3   2p3/2  1/2  -2   3     -35.58630945        10085.339     0.333
   3   2p1/2  1/2   1   3     -36.10673854        53019.982    -0.332
   3   2p3/2  3/2  -2   3     -35.58617192        30276.367     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015969       -25386.059    -1.000
   3   3s1/2  1/2  -1   3      -3.92879809        25385.175     1.000
                                                     -0.884     0.000

   3   3p3/2 -3/2  -2  14      -2.01269220        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224134        -1222.190    -0.314
   3   3p1/2 -1/2   1   5      -2.07322518        -6298.329     0.314
   3   3p3/2  1/2  -2   3      -2.01179706         1178.277     0.352
   3   3p1/2  1/2   1   3      -2.07367077         6342.444    -0.352
   3   3p3/2  3/2  -2   3      -2.01135909         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.050
                                      (S)             2.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253474     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20252524      2312159.115     0.990
                                                      0.159    -0.000

   4   2s1/2 -1/2  -1   7     -48.04854574      -209106.298    -0.998
   4   2s1/2  1/2  -1   3     -48.04763698       209111.331     0.998
                                                      5.033    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305809       -35186.019    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282002       -11739.910    -0.332
   4   2p1/2 -1/2   1   5     -40.73617596       -61872.277     0.331
   4   2p3/2  1/2  -2   3     -40.10258213        11717.756     0.334
   4   2p1/2  1/2   1   3     -40.73640864        61893.568    -0.333
   4   2p3/2  3/2  -2   3     -40.10234441        35186.869     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48884061       -29939.837    -1.000
   4   3s1/2  1/2  -1   3      -4.48670231        29937.688     1.000
                                                     -2.149     0.000

   4   3p3/2 -3/2  -2  14      -2.38187905        -4284.345    -1.000
   4   3p3/2 -1/2  -2   4      -2.38117298        -1462.032    -0.309
   4   3p1/2 -1/2   1   5      -2.45720377        -7527.569     0.309
   4   3p3/2  1/2  -2   4      -2.38047983         1396.631     0.357
   4   3p1/2  1/2   1   4      -2.45790001         7593.453    -0.357
   4   3p3/2  3/2  -2   3      -2.37979893         4283.862     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.029
                                      (S)             3.043
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000259

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524406      -345275.719    -0.997
   5   1s1/2  1/2  -1   2    -109.41524620       345275.727     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173470       -23352.221    -1.000
   5   2s1/2  1/2  -1   2      -6.77173526        23352.231     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269520        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269530        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505321        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269540         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505310         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269551         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000027     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999538      1761353.568     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295891      -154128.575    -0.999
   6   2s1/2  1/2  -1   2     -38.16294459       154128.630     0.999
                                                      0.054    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556176       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555731        -8615.503    -0.333
   6   2p1/2 -1/2   1   5     -31.71854083       -45066.728     0.332
   6   2p3/2  1/2  -2   3     -31.29555286         8615.046     0.333
   6   2p1/2  1/2   1   3     -31.71854524        45067.176    -0.332
   6   2p3/2  3/2  -2   2     -31.29554840        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337013       -21260.943    -1.000
   6   3s1/2  1/2  -1   3      -3.39332400        21260.970     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936255        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934622         -992.693    -0.332
   6   3p1/2 -1/2   1   5      -1.70761256        -5201.910     0.332
   6   3p3/2  1/2  -2   3      -1.65932990          991.001     0.334
   6   3p1/2  1/2   1   3      -1.70762882         5203.589    -0.334
   6   3p3/2  3/2  -2   3      -1.65931359         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756394     -2023733.667    -0.991
   7   1s1/2  1/2  -1   2    -392.05756099      2023733.665     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01350585      -180158.449    -0.998
   7   2s1/2  1/2  -1   3     -43.01362678       180157.768     0.998
                                                     -0.681     0.000

   7   2p3/2 -3/2  -2   9     -35.61750081       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753206       -10090.465    -0.333
   7   2p1/2 -1/2   1   5     -36.13785216       -53014.693     0.332
   7   2p3/2  1/2  -2   3     -35.61756331        10093.512     0.333
   7   2p1/2  1/2   1   3     -36.13782160        53011.763    -0.332
   7   2p3/2  3/2  -2   2     -35.61759456        30275.906     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95567726       -25417.276    -1.000
   7   3s1/2  1/2  -1   3      -3.95598618        25417.517     1.000
                                                      0.241    -0.000

   7   3p3/2 -3/2  -2  14      -2.03669238        -3606.358    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679195        -1197.232    -0.338
   7   3p1/2 -1/2   1   5      -2.09846875        -6339.224     0.337
   7   3p3/2  1/2  -2   3      -2.03689184         1207.098     0.329
   7   3p1/2  1/2   1   3      -2.09836848         6329.297    -0.329
   7   3p3/2  3/2  -2   3      -2.03699205         3606.420     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.439
                                      (S)            -0.441
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143767     -2312162.842    -0.990
   8   1s1/2  1/2  -1   2    -430.22145128      2312162.389     0.990
                                                     -0.453     0.000

   8   2s1/2 -1/2  -1   7     -48.06436444      -209118.193    -0.998
   8   2s1/2  1/2  -1   3     -48.06714243       209102.730     0.998
                                                    -15.463     0.000

   8   2p3/2 -3/2  -2   9     -40.11936585       -35188.178    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008961       -11695.354    -0.336
   8   2p1/2 -1/2   1   5     -40.75441006       -61915.973     0.335
   8   2p3/2  1/2  -2   3     -40.12081498        11762.901     0.330
   8   2p1/2  1/2   1   3     -40.75370074        61851.077    -0.329
   8   2p3/2  3/2  -2   3     -40.12154199        35185.566     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50037085       -29951.252    -1.000
   8   3s1/2  1/2  -1   3      -4.50688256        29957.982     1.000
                                                      6.730    -0.000

   8   3p3/2 -3/2  -2  14      -2.39269728        -4287.617    -1.000
   8   3p3/2 -1/2  -2   4      -2.39469353        -1341.700    -0.403
   8   3p1/2 -1/2   1   5      -2.47382859        -7657.544     0.403
   8   3p3/2  1/2  -2   4      -2.39679646         1541.107     0.257
   8   3p1/2  1/2   1   4      -2.47171597         7456.615    -0.257
   8   3p3/2  3/2  -2   3      -2.39902522         4289.139     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.146
                                      (S)            -9.186
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000601


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341212747
                  INT       -0.0341212747     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000823552
                  INT       -0.0000823552     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029768
                  INT        0.0000029768     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119585114
                  INT       -0.0119585114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007919749
                  INT       -0.0007919749     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000363155
                  INT       -0.0000363155     RAT   1.0000000000
 IT   3  charge   DNS        0.0100740332
                  INT        0.0100740332     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018086064
                  INT       -0.0018086064     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000297845
                  INT        0.0000297845     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372395
                  INT        0.0164372395     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015570890
                  INT       -0.0015570890     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000049699
                  INT       -0.0000049699     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338858204
                  INT       -0.0338858204     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001390721
                  INT       -0.0001390721     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005870
                  INT        0.0000005870     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561832112
                  INT       -0.0561832112     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004616906
                  INT       -0.0004616906     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019158
                  INT        0.0000019158     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559299879
                  INT       -0.0559299879     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001555803
                  INT       -0.0001555803     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000432616
                  INT       -0.0000432616     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451088894
                  INT       -0.0451088894     RAT   1.0000000000
 IT   8  spin     DNS        0.0023563404
                  INT        0.0023563404     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002498302
                  INT       -0.0002498302     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000028499
 <SCF>:     TOTDOSEF    27.2938885705  TOTDOSEFX   27.2938885705

 <CHRDNS>:  TOTNOS       9.0000028499  DQ           0.0000028499
 <CHRDNS>:  TOTDOS      27.2938885705  TOTDOSX     27.2938885705


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000285 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.70086935


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.3717   1.5323    0.0128  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0199   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0044   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0380   0.0000  -0.00032 -0.00001    -0.66 v+c   -0.66
 E_band         1.28609158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.66
  p    2.3176   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.01
  d   17.4637   2.6102   -0.3547  -0.0067   0.01952 -0.00012    -0.00 cor    0.65
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2689   3.8944   -0.3521  -0.0071   0.01946 -0.00013    -1.29 v+c   -0.64
 E_band         2.23387170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.22 s      2.06
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9419   3.5947   -0.1078  -0.0213   0.00536  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5484   4.9860   -0.1005  -0.0222   0.00534  0.00030    -2.08 v+c   -0.03
 E_band         2.88150720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.76 s      3.04
  p    2.0657   0.7643    0.0042  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5968    0.1031  -0.0315  -0.00346  0.00027     0.23 cor    3.03
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1172   6.0630    0.1121  -0.0326  -0.00345  0.00026    -2.54 v+c    0.49
 E_band         3.50840642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0044   0.0001  -0.00000 -0.00000     0.48 s      0.02
  p    1.3044   1.5378    0.0122  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00043 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0125  -0.0009   0.00027 -0.00000     0.49 v+c    0.51
 E_band         1.25934239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.29 s      0.10
  p    1.6829   0.7343    0.0075  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6706   2.5892    0.1236  -0.0010  -0.00599  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8728   3.9424    0.1348  -0.0019  -0.00622  0.00001    -0.27 v+c   -0.17
 E_band         2.15476717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.16 s     -0.44
  p    1.6111   0.7912    0.0085  -0.0005  -0.00025  0.00000     0.01 ns     0.00
  d   15.8841   3.5849    0.2324   0.0053  -0.00869 -0.00022    -0.08 cor   -0.44
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0058   5.0325    0.2446   0.0047  -0.00892 -0.00022     0.08 v+c   -0.35
 E_band         2.79587904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.16 s     -9.19
  p    1.6036   0.8218    0.0077   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6378   4.6092    0.4660   0.0934   0.02592 -0.00150    -0.98 cor   -9.15
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7463   6.1125    0.4776   0.0949   0.02570 -0.00151     4.17 v+c   -4.98
 E_band         3.44860118 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2939   9.0000             0.0083           -0.00028
 E_band         4.87956673 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347496955597     
 <SCF>:   QEL    21.894350575923777     
 <SCF>:   QEL    22.985998029007597     
 <SCF>:   QEL    24.062954551339793     
 <SCF>:   QEL    13.017557106760188     
 <SCF>:   QEL    21.942438943984634     
 <SCF>:   QEL    23.032467132717112     
 <SCF>:   QEL    24.112547489989996     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.0729D-06     B =  1.0356D-05
     rms-error for type  2:  V =  1.0291D-05     B =  6.1488D-05
     rms-error for type  3:  V =  1.2093D-05     B =  1.4800D-05
     rms-error for type  4:  V =  5.4616D-06     B =  1.7077D-04
     rms-error for type  5:  V =  1.0552D-05     B =  2.3307D-05
     rms-error for type  6:  V =  5.0056D-06     B =  3.1845D-05
     rms-error for type  7:  V =  2.3253D-06     B =  1.3310D-04
     rms-error for type  8:  V =  2.1266D-05     B =  1.9802D-04
     iter. 133     average:  V =  2.1266D-05     B =  1.9802D-04

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.213E-04 0.198E-03 EF  0.70087 -0.00000 D  27.294 M   0.0083  -0.0003
     ETOT      -3090.30455599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632903     6    18    core     -

          V      3  23   1  s  1/2    -392.027006     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457540
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393348     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659339     6    18    core     -

          V      7  23   1  s  1/2    -392.057561     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955832     2    12    core     -
          V      7  23   3  p  1/2      -2.098419
          V      7  23   3  p  3/2      -2.036843     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503626     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633583      -345271.212    -0.997
   1   1s1/2  1/2  -1   2    -109.38632786       345271.218     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047911       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75047043        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96121991        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121649        -1181.528    -0.333
   1   2p1/2 -1/2   1   5      -3.99353308        -6004.486     0.333
   1   2p3/2  1/2  -2   3      -3.96121307         1180.902     0.333
   1   2p1/2  1/2   1   3      -3.99353650         6005.112    -0.333
   1   2p3/2  3/2  -2   2      -3.96120966         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635821     -1761355.697    -0.992
   2   1s1/2  1/2  -1   2    -355.61635440      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677762      -154129.733    -0.999
   2   2s1/2  1/2  -1   3     -38.12664179       154130.458     0.999
                                                      0.725    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964094       -25846.468    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960468        -8617.366    -0.333
   2   2p1/2 -1/2   1   5     -31.68257077       -45066.417     0.332
   2   2p3/2  1/2  -2   3     -31.25956843         8613.655     0.333
   2   2p1/2  1/2   1   3     -31.68260633        45070.004    -0.332
   2   2p3/2  3/2  -2   2     -31.25953219        25846.591     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486924       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447079        21218.220     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63310051        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296842         -995.450    -0.326
   2   3p1/2 -1/2   1   5      -1.68091845        -5178.953     0.326
   2   3p3/2  1/2  -2   3      -1.63283705          981.800     0.340
   2   3p1/2  1/2   1   3      -1.68105001         5192.627    -0.340
   2   3p3/2  3/2  -2   3      -1.63270639         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.638
                                      (S)             0.643
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000319

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700909     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700387      2023733.302     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256834      -180156.590    -0.998
   3   2s1/2  1/2  -1   3     -42.98204503       180159.457     0.998
                                                      2.867    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658624       -30275.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644851       -10098.762    -0.332
   3   2p1/2 -1/2   1   5     -36.10660520       -53007.052     0.331
   3   2p3/2  1/2  -2   3     -35.58631086        10085.337     0.333
   3   2p1/2  1/2   1   3     -36.10674001        53019.985    -0.332
   3   2p3/2  3/2  -2   3     -35.58617328        30276.368     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016031       -25386.061    -1.000
   3   3s1/2  1/2  -1   3      -3.92879831        25385.178     1.000
                                                     -0.883     0.000

   3   3p3/2 -3/2  -2  14      -2.01269279        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224178        -1222.197    -0.314
   3   3p1/2 -1/2   1   5      -2.07322551        -6298.323     0.314
   3   3p3/2  1/2  -2   3      -2.01179737         1178.270     0.352
   3   3p1/2  1/2   1   3      -2.07367124         6342.451    -0.352
   3   3p3/2  3/2  -2   3      -2.01135926         3598.513     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.051
                                      (S)             2.063
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253675     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20252719      2312159.118     0.990
                                                      0.162    -0.000

   4   2s1/2 -1/2  -1   7     -48.04855720      -209106.241    -0.998
   4   2s1/2  1/2  -1   3     -48.04762791       209111.389     0.998
                                                      5.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10306736       -35186.010    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282393       -11740.160    -0.332
   4   2p1/2 -1/2   1   5     -40.73617460       -61872.037     0.331
   4   2p3/2  1/2  -2   3     -40.10258069        11717.508     0.334
   4   2p1/2  1/2   1   3     -40.73641251        61893.807    -0.333
   4   2p3/2  3/2  -2   3     -40.10233762        35186.879     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48886536       -29939.864    -1.000
   4   3s1/2  1/2  -1   3      -4.48667852        29937.667     1.000
                                                     -2.197     0.000

   4   3p3/2 -3/2  -2  14      -2.38190309        -4284.351    -1.000
   4   3p3/2 -1/2  -2   4      -2.38118069        -1462.835    -0.308
   4   3p1/2 -1/2   1   5      -2.45719688        -7526.762     0.308
   4   3p3/2  1/2  -2   4      -2.38047181         1395.948     0.358
   4   3p1/2  1/2   1   4      -2.45790892         7594.143    -0.357
   4   3p3/2  3/2  -2   3      -2.37977573         4283.857     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.099
                                      (S)             3.113
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000265

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524434      -345275.716    -0.997
   5   1s1/2  1/2  -1   2    -109.41524650       345275.724     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173521       -23352.223    -1.000
   5   2s1/2  1/2  -1   2      -6.77173576        23352.233     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269584        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269594        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505384        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269603         1182.508     0.333
   5   2p1/2  1/2   1   3      -4.01505374         6011.251    -0.333
   5   2p3/2  3/2  -2   2      -3.98269613         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999964     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999473      1761353.566     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295996      -154128.571    -0.999
   6   2s1/2  1/2  -1   2     -38.16294498       154128.629     0.999
                                                      0.058    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556260       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555797        -8615.512    -0.333
   6   2p1/2 -1/2   1   5     -31.71854131       -45066.718     0.332
   6   2p3/2  1/2  -2   3     -31.29555334         8615.037     0.333
   6   2p1/2  1/2   1   3     -31.71854589        45067.184    -0.332
   6   2p3/2  3/2  -2   2     -31.29554872        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337198       -21260.945    -1.000
   6   3s1/2  1/2  -1   3      -3.39332382        21260.973     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936431        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934730         -992.728    -0.332
   6   3p1/2 -1/2   1   5      -1.70761297        -5201.875     0.332
   6   3p3/2  1/2  -2   3      -1.65933030          990.966     0.334
   6   3p1/2  1/2   1   3      -1.70762991         5203.625    -0.334
   6   3p3/2  3/2  -2   3      -1.65931331         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756277     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755978      2023733.662     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01349986      -180158.479    -0.998
   7   2s1/2  1/2  -1   3     -43.01363262       180157.732     0.998
                                                     -0.747     0.000

   7   2p3/2 -3/2  -2   9     -35.61749597       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753031       -10090.314    -0.333
   7   2p1/2 -1/2   1   5     -36.13785346       -53014.837     0.332
   7   2p3/2  1/2  -2   3     -35.61756465        10093.663     0.333
   7   2p1/2  1/2   1   3     -36.13781987        53011.617    -0.332
   7   2p3/2  3/2  -2   2     -35.61759900        30275.900     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95566244       -25417.267    -1.000
   7   3s1/2  1/2  -1   3      -3.95600192        25417.530     1.000
                                                      0.264    -0.000

   7   3p3/2 -3/2  -2  14      -2.03667786        -3606.356    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678730        -1196.748    -0.338
   7   3p1/2 -1/2   1   5      -2.09847421        -6339.711     0.338
   7   3p3/2  1/2  -2   3      -2.03689713         1207.596     0.328
   7   3p1/2  1/2   1   3      -2.09836396         6328.797    -0.328
   7   3p3/2  3/2  -2   3      -2.03700735         3606.423     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.484
                                      (S)            -0.486
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000057

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144394     -2312162.849    -0.990
   8   1s1/2  1/2  -1   2    -430.22145773      2312162.391     0.990
                                                     -0.458     0.000

   8   2s1/2 -1/2  -1   7     -48.06435504      -209118.270    -0.998
   8   2s1/2  1/2  -1   3     -48.06715828       209102.667     0.998
                                                    -15.603     0.000

   8   2p3/2 -3/2  -2   9     -40.11935954       -35188.191    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008987       -11695.051    -0.336
   8   2p1/2 -1/2   1   5     -40.75441695       -61916.268     0.335
   8   2p3/2  1/2  -2   3     -40.12082185        11763.212     0.330
   8   2p1/2  1/2   1   3     -40.75370116        61850.782    -0.329
   8   2p3/2  3/2  -2   3     -40.12155548        35185.556     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50034116       -29951.225    -1.000
   8   3s1/2  1/2  -1   3      -4.50691184        29958.018     1.000
                                                      6.793    -0.000

   8   3p3/2 -3/2  -2  14      -2.39266841        -4287.611    -1.000
   8   3p3/2 -1/2  -2   4      -2.39468171        -1341.009    -0.404
   8   3p1/2 -1/2   1   5      -2.47383997        -7658.243     0.404
   8   3p3/2  1/2  -2   4      -2.39680356         1542.231     0.256
   8   3p1/2  1/2   1   4      -2.47170835         7455.486    -0.256
   8   3p3/2  3/2  -2   3      -2.39905360         4289.147     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.228
                                      (S)            -9.268
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000606


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341211277
                  INT       -0.0341211277     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000832258
                  INT       -0.0000832258     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030150
                  INT        0.0000030150     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119592404
                  INT       -0.0119592404     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007962059
                  INT       -0.0007962059     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000369750
                  INT       -0.0000369750     RAT   1.0000000000
 IT   3  charge   DNS        0.0100740648
                  INT        0.0100740648     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018278083
                  INT       -0.0018278083     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000300427
                  INT        0.0000300427     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368232
                  INT        0.0164368232     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015741207
                  INT       -0.0015741207     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000053176
                  INT       -0.0000053176     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338857891
                  INT       -0.0338857891     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001404826
                  INT       -0.0001404826     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006235
                  INT        0.0000006235     RAT   0.9999999998
 IT   6  charge   DNS       -0.0561831156
                  INT       -0.0561831156     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004660290
                  INT       -0.0004660290     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020069
                  INT        0.0000020069     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559294363
                  INT       -0.0559294363     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001525190
                  INT       -0.0001525190     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000441377
                  INT       -0.0000441377     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451064886
                  INT       -0.0451064886     RAT   1.0000000000
 IT   8  spin     DNS        0.0023801650
                  INT        0.0023801650     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002523734
                  INT       -0.0002523734     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000070407
 <SCF>:     TOTDOSEF    27.2939767827  TOTDOSEFX   27.2939767827

 <CHRDNS>:  TOTNOS       9.0000070407  DQ           0.0000070407
 <CHRDNS>:  TOTDOS      27.2939767827  TOTDOSX     27.2939767827


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000704 els.
 E_F CORRECTION     -0.00000026
 NEW FERMI ENERGY    0.70086910


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.66 s      0.00
  p    1.3717   1.5323    0.0129  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0201   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0044   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0384   0.0000  -0.00032 -0.00001    -0.67 v+c   -0.67
 E_band         1.28609062 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.64
  p    2.3176   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4639   2.6102   -0.3594  -0.0066   0.01973 -0.00012    -0.01 cor    0.64
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2691   3.8943   -0.3568  -0.0071   0.01967 -0.00013    -1.29 v+c   -0.65
 E_band         2.23386979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.23 s      2.06
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9420   3.5947   -0.1102  -0.0214   0.00545  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  18.5485   4.9860   -0.1028  -0.0223   0.00543  0.00030    -2.09 v+c   -0.04
 E_band         2.88150615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.82 s      3.11
  p    2.0658   0.7643    0.0043  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5968    0.1051  -0.0322  -0.00359  0.00028     0.24 cor    3.10
  f    0.3357   0.0605    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  16.1172   6.0630    0.1143  -0.0333  -0.00359  0.00027    -2.59 v+c    0.51
 E_band         3.50840517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0044   0.0001  -0.00000 -0.00000     0.48 s      0.02
  p    1.3044   1.5378    0.0123  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00043 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0127  -0.0009   0.00027 -0.00000     0.49 v+c    0.51
 E_band         1.25934257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0076  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6707   2.5892    0.1250  -0.0010  -0.00609  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8729   3.9424    0.1363  -0.0019  -0.00632  0.00001    -0.27 v+c   -0.17
 E_band         2.15476825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.18 s     -0.49
  p    1.6111   0.7912    0.0086  -0.0004  -0.00025  0.00000     0.01 ns     0.00
  d   15.8843   3.5849    0.2357   0.0057  -0.00881 -0.00022    -0.08 cor   -0.48
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0060   5.0325    0.2481   0.0051  -0.00905 -0.00022     0.11 v+c   -0.37
 E_band         2.79587917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.21 s     -9.27
  p    1.6037   0.8218    0.0078   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6377   4.6092    0.4706   0.0942   0.02611 -0.00152    -0.98 cor   -9.23
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7461   6.1125    0.4824   0.0958   0.02589 -0.00152     4.21 v+c   -5.02
 E_band         3.44859873 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2940   9.0000             0.0084           -0.00028
 E_band         4.87956560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960344915627962     
 <SCF>:   QEL    21.894349018454328     
 <SCF>:   QEL    22.985997355967292     
 <SCF>:   QEL    24.062955369486499     
 <SCF>:   QEL    13.017559747790354     
 <SCF>:   QEL    21.942441339114264     
 <SCF>:   QEL    23.032467463258925     
 <SCF>:   QEL    24.112547356839961     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.3288D-05     B =  1.3135D-05
     rms-error for type  2:  V =  8.3037D-06     B =  2.8077D-05
     rms-error for type  3:  V =  1.6385D-05     B =  3.3771D-05
     rms-error for type  4:  V =  1.9340D-05     B =  1.5411D-04
     rms-error for type  5:  V =  2.1912D-05     B =  1.8898D-05
     rms-error for type  6:  V =  9.7834D-06     B =  2.4111D-05
     rms-error for type  7:  V =  1.6806D-05     B =  1.1172D-04
     rms-error for type  8:  V =  1.9634D-05     B =  2.0929D-04
     iter. 134     average:  V =  2.3288D-05     B =  2.0929D-04

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.233E-04 0.209E-03 EF  0.70087 -0.00000 D  27.294 M   0.0084  -0.0003
     ETOT      -3090.30455600    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736294
          Cr     4  24   2  p  3/2     -40.102703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457540
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393348     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707622
          Ti     6  22   3  p  3/2      -1.659339     6    18    core     -

          V      7  23   1  s  1/2    -392.057561     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955832     2    12    core     -
          V      7  23   3  p  1/2      -2.098419
          V      7  23   3  p  3/2      -2.036843     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221452     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503626     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472656
          Cr     8  24   3  p  3/2      -2.395861     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633558      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38632757       345271.218     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047895       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047023        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96121978        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121635        -1181.530    -0.333
   1   2p1/2 -1/2   1   5      -3.99353292        -6004.484     0.333
   1   2p3/2  1/2  -2   3      -3.96121291         1180.900     0.333
   1   2p1/2  1/2   1   3      -3.99353635         6005.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96120948         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635875     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635490      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677758      -154129.735    -0.999
   2   2s1/2  1/2  -1   3     -38.12664243       154130.456     0.999
                                                      0.721    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964100       -25846.468    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960492        -8617.357    -0.333
   2   2p1/2 -1/2   1   5     -31.68257117       -45066.426     0.332
   2   2p3/2  1/2  -2   3     -31.25956884         8613.664     0.333
   2   2p1/2  1/2   1   3     -31.68260657        45069.996    -0.332
   2   2p3/2  3/2  -2   2     -31.25953277        25846.591     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486835       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447199        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309961        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296822         -995.413    -0.326
   2   3p1/2 -1/2   1   5      -1.68091894        -5178.990     0.326
   2   3p3/2  1/2  -2   3      -1.63283755          981.835     0.340
   2   3p1/2  1/2   1   3      -1.68104980         5192.592    -0.340
   2   3p3/2  3/2  -2   3      -1.63270758         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.634
                                      (S)             0.639
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000317

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700965     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700440      2023733.303     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256876      -180156.590    -0.998
   3   2s1/2  1/2  -1   3     -42.98204513       180159.458     0.998
                                                      2.869    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658666       -30275.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644885       -10098.766    -0.332
   3   2p1/2 -1/2   1   5     -36.10660545       -53007.048     0.331
   3   2p3/2  1/2  -2   3     -35.58631111        10085.333     0.333
   3   2p1/2  1/2   1   3     -36.10674035        53019.990    -0.332
   3   2p3/2  3/2  -2   3     -35.58617345        30276.368     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016079       -25386.061    -1.000
   3   3s1/2  1/2  -1   3      -3.92879798        25385.178     1.000
                                                     -0.883     0.000

   3   3p3/2 -3/2  -2  14      -2.01269326        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224198        -1222.211    -0.314
   3   3p1/2 -1/2   1   5      -2.07322545        -6298.309     0.314
   3   3p3/2  1/2  -2   3      -2.01179729         1178.258     0.352
   3   3p1/2  1/2   1   3      -2.07367145         6342.464    -0.352
   3   3p3/2  3/2  -2   3      -2.01135892         3598.513     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.053
                                      (S)             2.064
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253715     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20252756      2312159.119     0.990
                                                      0.163    -0.000

   4   2s1/2 -1/2  -1   7     -48.04856080      -209106.222    -0.998
   4   2s1/2  1/2  -1   3     -48.04762476       209111.408     0.998
                                                      5.186    -0.000

   4   2p3/2 -3/2  -2   9     -40.10307024       -35186.007    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282505       -11740.242    -0.332
   4   2p1/2 -1/2   1   5     -40.73617398       -61871.958     0.331
   4   2p3/2  1/2  -2   3     -40.10258004        11717.426     0.334
   4   2p1/2  1/2   1   3     -40.73641361        61893.886    -0.333
   4   2p3/2  3/2  -2   3     -40.10233521        35186.882     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48887339       -29939.873    -1.000
   4   3s1/2  1/2  -1   3      -4.48667063        29937.660     1.000
                                                     -2.213     0.000

   4   3p3/2 -3/2  -2  14      -2.38191090        -4284.353    -1.000
   4   3p3/2 -1/2  -2   4      -2.38118313        -1463.098    -0.308
   4   3p1/2 -1/2   1   5      -2.45719455        -7526.497     0.308
   4   3p3/2  1/2  -2   4      -2.38046910         1395.724     0.358
   4   3p1/2  1/2   1   4      -2.45791177         7594.369    -0.358
   4   3p3/2  3/2  -2   3      -2.37976804         4283.855     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.122
                                      (S)             3.136
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000267

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524410      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524627       345275.723     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173510       -23352.223    -1.000
   5   2s1/2  1/2  -1   2      -6.77173565        23352.233     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269576        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269585        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505376        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269595         1182.508     0.333
   5   2p1/2  1/2   1   3      -4.01505366         6011.251    -0.333
   5   2p3/2  3/2  -2   2      -3.98269605         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999932     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999440      1761353.566     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296002      -154128.570    -0.999
   6   2s1/2  1/2  -1   2     -38.16294487       154128.629     0.999
                                                      0.059    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556261       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555794        -8615.514    -0.333
   6   2p1/2 -1/2   1   5     -31.71854122       -45066.716     0.332
   6   2p3/2  1/2  -2   3     -31.29555326         8615.035     0.333
   6   2p1/2  1/2   1   3     -31.71854585        45067.186    -0.332
   6   2p3/2  3/2  -2   2     -31.29554859        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337234       -21260.946    -1.000
   6   3s1/2  1/2  -1   3      -3.39332364        21260.973     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936466        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934747         -992.738    -0.332
   6   3p1/2 -1/2   1   5      -1.70761296        -5201.866     0.332
   6   3p3/2  1/2  -2   3      -1.65933029          990.956     0.334
   6   3p1/2  1/2   1   3      -1.70763008         5203.635    -0.334
   6   3p3/2  3/2  -2   3      -1.65931312         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000091

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756236     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755935      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01349781      -180158.488    -0.998
   7   2s1/2  1/2  -1   3     -43.01363428       180157.721     0.998
                                                     -0.767     0.000

   7   2p3/2 -3/2  -2   9     -35.61749429       -30276.029    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752960       -10090.267    -0.333
   7   2p1/2 -1/2   1   5     -36.13785371       -53014.882     0.332
   7   2p3/2  1/2  -2   3     -35.61756491        10093.710     0.333
   7   2p1/2  1/2   1   3     -36.13781917        53011.571    -0.332
   7   2p3/2  3/2  -2   2     -35.61760023        30275.898     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95565767       -25417.263    -1.000
   7   3s1/2  1/2  -1   3      -3.95600672        25417.534     1.000
                                                      0.271    -0.000

   7   3p3/2 -3/2  -2  14      -2.03667320        -3606.355    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678573        -1196.597    -0.338
   7   3p1/2 -1/2   1   5      -2.09847580        -6339.864     0.338
   7   3p3/2  1/2  -2   3      -2.03689867         1207.752     0.328
   7   3p1/2  1/2   1   3      -2.09836243         6328.640    -0.328
   7   3p3/2  3/2  -2   3      -2.03701204         3606.424     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.498
                                      (S)            -0.500
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000059

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144524     -2312162.850    -0.990
   8   1s1/2  1/2  -1   2    -430.22145908      2312162.391     0.990
                                                     -0.459     0.000

   8   2s1/2 -1/2  -1   7     -48.06435140      -209118.296    -0.998
   8   2s1/2  1/2  -1   3     -48.06716330       209102.645     0.998
                                                    -15.651     0.000

   8   2p3/2 -3/2  -2   9     -40.11935691       -35188.195    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008950       -11694.947    -0.336
   8   2p1/2 -1/2   1   5     -40.75441884       -61916.369     0.335
   8   2p3/2  1/2  -2   3     -40.12082374        11763.319     0.330
   8   2p1/2  1/2   1   3     -40.75370084        61850.680    -0.329
   8   2p3/2  3/2  -2   3     -40.12155964        35185.552     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50033092       -29951.216    -1.000
   8   3s1/2  1/2  -1   3      -4.50692184        29958.030     1.000
                                                      6.814    -0.000

   8   3p3/2 -3/2  -2  14      -2.39265845        -4287.609    -1.000
   8   3p3/2 -1/2  -2   4      -2.39467760        -1340.773    -0.404
   8   3p1/2 -1/2   1   5      -2.47384383        -7658.483     0.404
   8   3p3/2  1/2  -2   4      -2.39680593         1542.617     0.256
   8   3p1/2  1/2   1   4      -2.47170568         7455.098    -0.256
   8   3p3/2  3/2  -2   3      -2.39906328         4289.150     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.256
                                      (S)            -9.296
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000608


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341209831
                  INT       -0.0341209831     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000835233
                  INT       -0.0000835233     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030276
                  INT        0.0000030276     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119598636
                  INT       -0.0119598636     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007978219
                  INT       -0.0007978219     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000371847
                  INT       -0.0000371847     RAT   1.0000000000
 IT   3  charge   DNS        0.0100741568
                  INT        0.0100741568     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018343705
                  INT       -0.0018343705     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000301354
                  INT        0.0000301354     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370714
                  INT        0.0164370714     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015799136
                  INT       -0.0015799136     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000054261
                  INT       -0.0000054261     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338857193
                  INT       -0.0338857193     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001409647
                  INT       -0.0001409647     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006350
                  INT        0.0000006350     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561828374
                  INT       -0.0561828374     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004675183
                  INT       -0.0004675183     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020372
                  INT        0.0000020372     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559288749
                  INT       -0.0559288749     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001516015
                  INT       -0.0001516015     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000444207
                  INT       -0.0000444207     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451052469
                  INT       -0.0451052469     RAT   1.0000000000
 IT   8  spin     DNS        0.0023883115
                  INT        0.0023883115     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002532344
                  INT       -0.0002532344     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000010717
 <SCF>:     TOTDOSEF    27.2940905438  TOTDOSEFX   27.2940905438

 <CHRDNS>:  TOTNOS       9.0000010717  DQ           0.0000010717
 <CHRDNS>:  TOTDOS      27.2940905438  TOTDOSX     27.2940905438


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000107 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70086906


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.3717   1.5323    0.0129  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0202   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0044   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0386   0.0000  -0.00032 -0.00001    -0.68 v+c   -0.67
 E_band         1.28609061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.64
  p    2.3177   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4640   2.6102   -0.3610  -0.0066   0.01981 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0002  -0.00002  0.00001   -0.00
 sum  20.2693   3.8943   -0.3584  -0.0071   0.01975 -0.00013    -1.29 v+c   -0.65
 E_band         2.23386940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.24 s      2.06
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9421   3.5947   -0.1110  -0.0214   0.00547  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  18.5487   4.9860   -0.1036  -0.0223   0.00546  0.00030    -2.09 v+c   -0.04
 E_band         2.88150607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.83 s      3.14
  p    2.0658   0.7643    0.0043  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5922   4.5968    0.1058  -0.0324  -0.00364  0.00028     0.24 cor    3.12
  f    0.3357   0.0605    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  16.1173   6.0630    0.1150  -0.0335  -0.00363  0.00027    -2.60 v+c    0.52
 E_band         3.50840497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.48 s      0.02
  p    1.3044   1.5378    0.0124  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00044 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0127  -0.0009   0.00027 -0.00000     0.50 v+c    0.51
 E_band         1.25934257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0076  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6707   2.5892    0.1254  -0.0010  -0.00612  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8730   3.9424    0.1369  -0.0019  -0.00635  0.00001    -0.27 v+c   -0.17
 E_band         2.15476846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.19 s     -0.50
  p    1.6112   0.7912    0.0086  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8843   3.5849    0.2368   0.0058  -0.00886 -0.00023    -0.08 cor   -0.50
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0060   5.0325    0.2492   0.0052  -0.00909 -0.00023     0.12 v+c   -0.38
 E_band         2.79587936 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.23 s     -9.30
  p    1.6037   0.8218    0.0078   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6376   4.6092    0.4722   0.0945   0.02617 -0.00152    -0.99 cor   -9.26
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7460   6.1125    0.4840   0.0961   0.02595 -0.00153     4.22 v+c   -5.04
 E_band         3.44859790 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2941   9.0000             0.0084           -0.00028
 E_band         4.87956547 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960344788052950     
 <SCF>:   QEL    21.894348656519931     
 <SCF>:   QEL    22.985997224322411     
 <SCF>:   QEL    24.062955463934436     
 <SCF>:   QEL    13.017559936956888     
 <SCF>:   QEL    21.942441716758506     
 <SCF>:   QEL    23.032467640528111     
 <SCF>:   QEL    24.112546699404092     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.3925D-05     B =  1.3958D-05
     rms-error for type  2:  V =  5.6430D-06     B =  1.9049D-05
     rms-error for type  3:  V =  1.5147D-05     B =  3.9430D-05
     rms-error for type  4:  V =  2.1435D-05     B =  1.4935D-04
     rms-error for type  5:  V =  2.4650D-05     B =  1.7884D-05
     rms-error for type  6:  V =  1.2958D-05     B =  2.2162D-05
     rms-error for type  7:  V =  1.6776D-05     B =  1.0507D-04
     rms-error for type  8:  V =  1.2784D-05     B =  2.1260D-04
     iter. 135     average:  V =  2.4650D-05     B =  2.1260D-04

     execution time for last iteration        13.406 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.246E-04 0.213E-03 EF  0.70087 -0.00000 D  27.294 M   0.0084  -0.0003
     ETOT      -3090.30455600    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386331     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457540
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649996     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393348     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659339     6    18    core     -

          V      7  23   1  s  1/2    -392.057560     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955832     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221453     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503626     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472655
          Cr     8  24   3  p  3/2      -2.395860     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633545      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632736       345271.217     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047895       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047015        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96121981        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121634        -1181.533    -0.333
   1   2p1/2 -1/2   1   5      -3.99353288        -6004.481     0.333
   1   2p3/2  1/2  -2   3      -3.96121288         1180.897     0.333
   1   2p1/2  1/2   1   3      -3.99353635         6005.117    -0.333
   1   2p3/2  3/2  -2   2      -3.96120941         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635924     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635534      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677737      -154129.738    -0.999
   2   2s1/2  1/2  -1   3     -38.12664312       154130.454     0.999
                                                      0.716    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964092       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960507        -8617.345    -0.333
   2   2p1/2 -1/2   1   5     -31.68257156       -45066.438     0.332
   2   2p3/2  1/2  -2   3     -31.25956922         8613.676     0.333
   2   2p1/2  1/2   1   3     -31.68260673        45069.984    -0.332
   2   2p3/2  3/2  -2   2     -31.25953338        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486706       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447353        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309832        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296788         -995.363    -0.326
   2   3p1/2 -1/2   1   5      -1.68091951        -5179.040     0.326
   2   3p3/2  1/2  -2   3      -1.63283814          981.882     0.340
   2   3p1/2  1/2   1   3      -1.68104944         5192.544    -0.340
   2   3p3/2  3/2  -2   3      -1.63270910         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.629
                                      (S)             0.634
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000314

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700990     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02700461      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256922      -180156.588    -0.998
   3   2s1/2  1/2  -1   3     -42.98204465       180159.461     0.998
                                                      2.874    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658705       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644899       -10098.778    -0.332
   3   2p1/2 -1/2   1   5     -36.10660535       -53007.036     0.331
   3   2p3/2  1/2  -2   3     -35.58631100        10085.321     0.333
   3   2p1/2  1/2   1   3     -36.10674049        53020.002    -0.332
   3   2p3/2  3/2  -2   3     -35.58617309        30276.368     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016192       -25386.062    -1.000
   3   3s1/2  1/2  -1   3      -3.92879666        25385.178     1.000
                                                     -0.884     0.000

   3   3p3/2 -3/2  -2  14      -2.01269437        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224226        -1222.254    -0.314
   3   3p1/2 -1/2   1   5      -2.07322498        -6298.267     0.313
   3   3p3/2  1/2  -2   3      -2.01179677         1178.221     0.352
   3   3p1/2  1/2   1   3      -2.07367178         6342.502    -0.352
   3   3p3/2  3/2  -2   3      -2.01135762         3598.513     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.057
                                      (S)             2.068
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000417

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253710     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20252746      2312159.120     0.990
                                                      0.165    -0.000

   4   2s1/2 -1/2  -1   7     -48.04856659      -209106.188    -0.998
   4   2s1/2  1/2  -1   3     -48.04761860       209111.441     0.998
                                                      5.252    -0.000

   4   2p3/2 -3/2  -2   9     -40.10307473       -35186.001    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282642       -11740.388    -0.332
   4   2p1/2 -1/2   1   5     -40.73617227       -61871.818     0.331
   4   2p3/2  1/2  -2   3     -40.10257829        11717.282     0.334
   4   2p1/2  1/2   1   3     -40.73641496        61894.025    -0.333
   4   2p3/2  3/2  -2   3     -40.10233035        35186.888     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48888733       -29939.888    -1.000
   4   3s1/2  1/2  -1   3      -4.48665639        29937.646     1.000
                                                     -2.241     0.000

   4   3p3/2 -3/2  -2  14      -2.38192444        -4284.357    -1.000
   4   3p3/2 -1/2  -2   4      -2.38118720        -1463.565    -0.308
   4   3p1/2 -1/2   1   5      -2.45719015        -7526.028     0.307
   4   3p3/2  1/2  -2   4      -2.38046404         1395.328     0.358
   4   3p1/2  1/2   1   4      -2.45791654         7594.768    -0.358
   4   3p3/2  3/2  -2   3      -2.37975419         4283.852     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.162
                                      (S)             3.176
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000270

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524301      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524520       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173433       -23352.223    -1.000
   5   2s1/2  1/2  -1   2      -6.77173490        23352.233     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269501        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269511        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505302        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269521         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505292         6011.251    -0.333
   5   2p3/2  3/2  -2   2      -3.98269531         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999842     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999348      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295959      -154128.568    -0.999
   6   2s1/2  1/2  -1   2     -38.16294419       154128.628     0.999
                                                      0.060    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556212       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555737        -8615.517    -0.333
   6   2p1/2 -1/2   1   5     -31.71854059       -45066.712     0.332
   6   2p3/2  1/2  -2   3     -31.29555263         8615.031     0.333
   6   2p1/2  1/2   1   3     -31.71854528        45067.189    -0.332
   6   2p3/2  3/2  -2   2     -31.29554789        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337251       -21260.945    -1.000
   6   3s1/2  1/2  -1   3      -3.39332301        21260.973     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936485        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934738         -992.752    -0.332
   6   3p1/2 -1/2   1   5      -1.70761261        -5201.852     0.332
   6   3p3/2  1/2  -2   3      -1.65932993          990.942     0.334
   6   3p1/2  1/2   1   3      -1.70762999         5203.649    -0.334
   6   3p3/2  3/2  -2   3      -1.65931249         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000092

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756142     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755839      2023733.661     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01349398      -180158.505    -0.998
   7   2s1/2  1/2  -1   3     -43.01363674       180157.703     0.998
                                                     -0.802     0.000

   7   2p3/2 -3/2  -2   9     -35.61749110       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752806       -10090.187    -0.333
   7   2p1/2 -1/2   1   5     -36.13785379       -53014.959     0.332
   7   2p3/2  1/2  -2   3     -35.61756501        10093.790     0.333
   7   2p1/2  1/2   1   3     -36.13781764        53011.494    -0.332
   7   2p3/2  3/2  -2   2     -35.61760198        30275.895     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95564928       -25417.257    -1.000
   7   3s1/2  1/2  -1   3      -3.95601460        25417.540     1.000
                                                      0.283    -0.000

   7   3p3/2 -3/2  -2  14      -2.03666501        -3606.354    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678280        -1196.340    -0.338
   7   3p1/2 -1/2   1   5      -2.09847825        -6340.122     0.338
   7   3p3/2  1/2  -2   3      -2.03690104         1208.018     0.328
   7   3p1/2  1/2   1   3      -2.09835957         6328.373    -0.328
   7   3p3/2  3/2  -2   3      -2.03701973         3606.426     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.521
                                      (S)            -0.524
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000062

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144581     -2312162.852    -0.990
   8   1s1/2  1/2  -1   2    -430.22145976      2312162.390     0.990
                                                     -0.462     0.000

   8   2s1/2 -1/2  -1   7     -48.06434355      -209118.341    -0.998
   8   2s1/2  1/2  -1   3     -48.06717133       209102.602     0.998
                                                    -15.739     0.000

   8   2p3/2 -3/2  -2   9     -40.11935084       -35188.203    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008756       -11694.755    -0.336
   8   2p1/2 -1/2   1   5     -40.75442104       -61916.553     0.335
   8   2p3/2  1/2  -2   3     -40.12082595        11763.514     0.330
   8   2p1/2  1/2   1   3     -40.75369899        61850.493    -0.329
   8   2p3/2  3/2  -2   3     -40.12156602        35185.545     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50031184       -29951.197    -1.000
   8   3s1/2  1/2  -1   3      -4.50693992        29958.050     1.000
                                                      6.853    -0.000

   8   3p3/2 -3/2  -2  14      -2.39263991        -4287.604    -1.000
   8   3p3/2 -1/2  -2   4      -2.39466980        -1340.339    -0.405
   8   3p1/2 -1/2   1   5      -2.47385067        -7658.922     0.404
   8   3p3/2  1/2  -2   4      -2.39681005         1543.326     0.256
   8   3p1/2  1/2   1   4      -2.47170055         7454.384    -0.255
   8   3p3/2  3/2  -2   3      -2.39908084         4289.155     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.308
                                      (S)            -9.348
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000611


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341208382
                  INT       -0.0341208382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000840619
                  INT       -0.0000840619     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030503
                  INT        0.0000030503     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119605959
                  INT       -0.0119605959     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008011096
                  INT       -0.0008011096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000375420
                  INT       -0.0000375420     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742250
                  INT        0.0100742250     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018464038
                  INT       -0.0018464038     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000303116
                  INT        0.0000303116     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371453
                  INT        0.0164371453     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015904721
                  INT       -0.0015904721     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000056100
                  INT       -0.0000056100     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856612
                  INT       -0.0338856612     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001418489
                  INT       -0.0001418489     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006545
                  INT        0.0000006545     RAT   0.9999999998
 IT   6  charge   DNS       -0.0561825743
                  INT       -0.0561825743     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004702450
                  INT       -0.0004702450     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020897
                  INT        0.0000020897     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559282286
                  INT       -0.0559282286     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001500811
                  INT       -0.0001500811     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000449197
                  INT       -0.0000449197     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451033817
                  INT       -0.0451033817     RAT   1.0000000000
 IT   8  spin     DNS        0.0024033054
                  INT        0.0024033054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002548093
                  INT       -0.0002548093     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975826
 <SCF>:     TOTDOSEF    27.2941984593  TOTDOSEFX   27.2941984593

 <CHRDNS>:  TOTNOS       8.9999975826  DQ          -0.0000024174
 <CHRDNS>:  TOTDOS      27.2941984593  TOTDOSX     27.2941984593


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000242 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.70086915


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.3717   1.5323    0.0130  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0204   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0388   0.0000  -0.00032 -0.00001    -0.68 v+c   -0.68
 E_band         1.28609122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0024  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4642   2.6102   -0.3638  -0.0066   0.01994 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0002  -0.00002  0.00001   -0.00
 sum  20.2695   3.8943   -0.3612  -0.0071   0.01988 -0.00013    -1.29 v+c   -0.66
 E_band         2.23386999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.24 s      2.07
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9423   3.5947   -0.1123  -0.0215   0.00552  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  18.5489   4.9860   -0.1049  -0.0224   0.00550  0.00030    -2.10 v+c   -0.04
 E_band         2.88150674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.86 s      3.18
  p    2.0658   0.7643    0.0043  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1070  -0.0327  -0.00371  0.00028     0.24 cor    3.16
  f    0.3357   0.0605    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  16.1174   6.0630    0.1163  -0.0338  -0.00371  0.00027    -2.63 v+c    0.53
 E_band         3.50840496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0125  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0042  -0.0007   0.00044 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0128  -0.0009   0.00028 -0.00000     0.50 v+c    0.52
 E_band         1.25934271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0077  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1263  -0.0011  -0.00617  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8730   3.9424    0.1378  -0.0019  -0.00641  0.00001    -0.27 v+c   -0.17
 E_band         2.15476860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.21 s     -0.52
  p    1.6112   0.7912    0.0086  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2388   0.0060  -0.00893 -0.00023    -0.09 cor   -0.52
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0061   5.0325    0.2513   0.0054  -0.00917 -0.00023     0.13 v+c   -0.39
 E_band         2.79588004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.26 s     -9.35
  p    1.6037   0.8218    0.0079   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6374   4.6092    0.4751   0.0951   0.02630 -0.00153    -0.99 cor   -9.31
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7459   6.1125    0.4870   0.0967   0.02608 -0.00154     4.24 v+c   -5.07
 E_band         3.44859737 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2942   9.0000             0.0085           -0.00029
 E_band         4.87956607 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960345643485519     
 <SCF>:   QEL    21.894349323735096     
 <SCF>:   QEL    22.985997320222115     
 <SCF>:   QEL    24.062954903034743     
 <SCF>:   QEL    13.017559270687240     
 <SCF>:   QEL    21.942441289184163     
 <SCF>:   QEL    23.032467734319528     
 <SCF>:   QEL    24.112546154497910     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.6593D-05     B =  1.5062D-05
     rms-error for type  2:  V =  1.0232D-05     B =  8.1611D-06
     rms-error for type  3:  V =  1.1585D-05     B =  4.8610D-05
     rms-error for type  4:  V =  1.1432D-05     B =  1.4186D-04
     rms-error for type  5:  V =  1.7306D-05     B =  1.6629D-05
     rms-error for type  6:  V =  9.4144D-06     B =  1.9496D-05
     rms-error for type  7:  V =  1.4080D-05     B =  9.3866D-05
     rms-error for type  8:  V =  1.2536D-05     B =  2.1793D-04
     iter. 136     average:  V =  1.7306D-05     B =  2.1793D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.173E-04 0.218E-03 EF  0.70087  0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455601    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027006     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395860     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633603      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632789       345271.217     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047954       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047068        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122040        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121691        -1181.535    -0.333
   1   2p1/2 -1/2   1   5      -3.99353343        -6004.479     0.333
   1   2p3/2  1/2  -2   3      -3.96121342         1180.895     0.333
   1   2p1/2  1/2   1   3      -3.99353692         6005.119    -0.333
   1   2p3/2  3/2  -2   2      -3.96120993         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635904     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635510      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677718      -154129.739    -0.999
   2   2s1/2  1/2  -1   3     -38.12664314       154130.453     0.999
                                                      0.714    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964075       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960495        -8617.343    -0.333
   2   2p1/2 -1/2   1   5     -31.68257148       -45066.440     0.332
   2   2p3/2  1/2  -2   3     -31.25956915         8613.678     0.333
   2   2p1/2  1/2   1   3     -31.68260660        45069.982    -0.332
   2   2p3/2  3/2  -2   2     -31.25953336        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486664       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447380        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309788        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296768         -995.350    -0.326
   2   3p1/2 -1/2   1   5      -1.68091955        -5179.053     0.326
   2   3p3/2  1/2  -2   3      -1.63283818          981.894     0.340
   2   3p1/2  1/2   1   3      -1.68104923         5192.532    -0.340
   2   3p3/2  3/2  -2   3      -1.63270938         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.628
                                      (S)             0.633
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000313

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700913     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700381      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256952      -180156.583    -0.998
   3   2s1/2  1/2  -1   3     -42.98204330       180159.465     0.998
                                                      2.882    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658715       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644866       -10098.800    -0.332
   3   2p1/2 -1/2   1   5     -36.10660458       -53007.016     0.331
   3   2p3/2  1/2  -2   3     -35.58631023        10085.300     0.333
   3   2p1/2  1/2   1   3     -36.10674015        53020.022    -0.332
   3   2p3/2  3/2  -2   3     -35.58617188        30276.369     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016377       -25386.063    -1.000
   3   3s1/2  1/2  -1   3      -3.92879422        25385.176     1.000
                                                     -0.887     0.000

   3   3p3/2 -3/2  -2  14      -2.01269619        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224263        -1222.327    -0.314
   3   3p1/2 -1/2   1   5      -2.07322403        -6298.193     0.313
   3   3p3/2  1/2  -2   3      -2.01179574         1178.156     0.352
   3   3p1/2  1/2   1   3      -2.07367223         6342.567    -0.352
   3   3p3/2  3/2  -2   3      -2.01135523         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.063
                                      (S)             2.075
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253630     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252659      2312159.121     0.990
                                                      0.167    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857129      -209106.158    -0.998
   4   2s1/2  1/2  -1   3     -48.04761254       209111.470     0.998
                                                      5.312    -0.000

   4   2p3/2 -3/2  -2   9     -40.10307825       -35185.996    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282712       -11740.519    -0.332
   4   2p1/2 -1/2   1   5     -40.73617020       -61871.692     0.331
   4   2p3/2  1/2  -2   3     -40.10257618        11717.151     0.334
   4   2p1/2  1/2   1   3     -40.73641563        61894.150    -0.333
   4   2p3/2  3/2  -2   3     -40.10232543        35186.893     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48889960       -29939.900    -1.000
   4   3s1/2  1/2  -1   3      -4.48664338        29937.633     1.000
                                                     -2.267     0.000

   4   3p3/2 -3/2  -2  14      -2.38193637        -4284.359    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119062        -1463.983    -0.307
   4   3p1/2 -1/2   1   5      -2.45718600        -7525.606     0.307
   4   3p3/2  1/2  -2   4      -2.38045928         1394.974     0.358
   4   3p1/2  1/2   1   4      -2.45792060         7595.125    -0.358
   4   3p3/2  3/2  -2   3      -2.37974155         4283.849     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.197
                                      (S)             3.212
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000273

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524157      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524379       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173325       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173384        23352.233     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269391        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269401        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505193        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269412         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505181         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269422         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999745     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999250      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295858      -154128.568    -0.999
   6   2s1/2  1/2  -1   2     -38.16294307       154128.629     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556110       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555633        -8615.519    -0.333
   6   2p1/2 -1/2   1   5     -31.71853951       -45066.711     0.332
   6   2p3/2  1/2  -2   3     -31.29555155         8615.029     0.333
   6   2p1/2  1/2   1   3     -31.71854424        45067.190    -0.332
   6   2p3/2  3/2  -2   2     -31.29554678        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337205       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332220        21260.971     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936445        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934686         -992.758    -0.332
   6   3p1/2 -1/2   1   5      -1.70761196        -5201.845     0.332
   6   3p3/2  1/2  -2   3      -1.65932928          990.936     0.334
   6   3p1/2  1/2   1   3      -1.70762946         5203.654    -0.334
   6   3p3/2  3/2  -2   3      -1.65931172         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000092

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756063     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755758      2023733.661     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01349049      -180158.519    -0.998
   7   2s1/2  1/2  -1   3     -43.01363837       180157.688     0.998
                                                     -0.831     0.000

   7   2p3/2 -3/2  -2   9     -35.61748818       -30276.034    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752647       -10090.121    -0.333
   7   2p1/2 -1/2   1   5     -36.13785353       -53015.022     0.332
   7   2p3/2  1/2  -2   3     -35.61756477        10093.855     0.333
   7   2p1/2  1/2   1   3     -36.13781607        53011.431    -0.332
   7   2p3/2  3/2  -2   2     -35.61760306        30275.893     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95564214       -25417.250    -1.000
   7   3s1/2  1/2  -1   3      -3.95602067        25417.543     1.000
                                                      0.292    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665808        -3606.352    -1.000
   7   3p3/2 -1/2  -2   4      -2.03678013        -1196.131    -0.339
   7   3p1/2 -1/2   1   5      -2.09847995        -6340.331     0.338
   7   3p3/2  1/2  -2   3      -2.03690266         1208.234     0.328
   7   3p1/2  1/2   1   3      -2.09835695         6328.155    -0.328
   7   3p3/2  3/2  -2   3      -2.03702569         3606.426     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.541
                                      (S)            -0.544
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000065

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144405     -2312162.853    -0.990
   8   1s1/2  1/2  -1   2    -430.22145809      2312162.388     0.990
                                                     -0.465     0.000

   8   2s1/2 -1/2  -1   7     -48.06433469      -209118.383    -0.998
   8   2s1/2  1/2  -1   3     -48.06717791       209102.558     0.998
                                                    -15.825     0.000

   8   2p3/2 -3/2  -2   9     -40.11934358       -35188.210    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008431       -11694.569    -0.336
   8   2p1/2 -1/2   1   5     -40.75442182       -61916.731     0.335
   8   2p3/2  1/2  -2   3     -40.12082674        11763.704     0.330
   8   2p1/2  1/2   1   3     -40.75369583        61850.310    -0.329
   8   2p3/2  3/2  -2   3     -40.12157087        35185.537     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50029310       -29951.177    -1.000
   8   3s1/2  1/2  -1   3      -4.50695736        29958.068     1.000
                                                      6.891    -0.000

   8   3p3/2 -3/2  -2  14      -2.39262169        -4287.600    -1.000
   8   3p3/2 -1/2  -2   4      -2.39466205        -1339.916    -0.405
   8   3p1/2 -1/2   1   5      -2.47385718        -7659.348     0.405
   8   3p3/2  1/2  -2   4      -2.39681391         1544.019     0.255
   8   3p1/2  1/2   1   4      -2.47169540         7453.687    -0.255
   8   3p3/2  3/2  -2   3      -2.39909779         4289.159     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.358
                                      (S)            -9.399
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000615


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207174
                  INT       -0.0341207174     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000845754
                  INT       -0.0000845754     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030714
                  INT        0.0000030714     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119613229
                  INT       -0.0119613229     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008048700
                  INT       -0.0008048700     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000378380
                  INT       -0.0000378380     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742731
                  INT        0.0100742731     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018580570
                  INT       -0.0018580570     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000304948
                  INT        0.0000304948     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372306
                  INT        0.0164372306     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016005885
                  INT       -0.0016005885     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000057581
                  INT       -0.0000057581     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856136
                  INT       -0.0338856136     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001427054
                  INT       -0.0001427054     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006706
                  INT        0.0000006706     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561823211
                  INT       -0.0561823211     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004728891
                  INT       -0.0004728891     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021359
                  INT        0.0000021359     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559276138
                  INT       -0.0559276138     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001489553
                  INT       -0.0001489553     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000453600
                  INT       -0.0000453600     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451015851
                  INT       -0.0451015851     RAT   1.0000000000
 IT   8  spin     DNS        0.0024179001
                  INT        0.0024179001     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002563213
                  INT       -0.0002563213     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999941294
 <SCF>:     TOTDOSEF    27.2942937469  TOTDOSEFX   27.2942937469

 <CHRDNS>:  TOTNOS       8.9999941294  DQ          -0.0000058706
 <CHRDNS>:  TOTDOS      27.2942937469  TOTDOSX     27.2942937469


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000587 els.
 E_F CORRECTION      0.00000022
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0131  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0205   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0391   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3664  -0.0066   0.02007 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0002  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3638  -0.0071   0.02000 -0.00013    -1.29 v+c   -0.67
 E_band         2.23387064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.25 s      2.07
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9425   3.5947   -0.1134  -0.0216   0.00556  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1060  -0.0225   0.00554  0.00030    -2.11 v+c   -0.05
 E_band         2.88150792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.89 s      3.21
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5924   4.5968    0.1081  -0.0330  -0.00378  0.00028     0.24 cor    3.20
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1176   6.0630    0.1175  -0.0342  -0.00378  0.00028    -2.65 v+c    0.54
 E_band         3.50840543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0125  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00044 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0129  -0.0010   0.00028 -0.00000     0.50 v+c    0.52
 E_band         1.25934290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0077  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1272  -0.0011  -0.00622  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1388  -0.0019  -0.00646  0.00001    -0.28 v+c   -0.17
 E_band         2.15476843 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.22 s     -0.54
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2407   0.0061  -0.00900 -0.00024    -0.09 cor   -0.54
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2533   0.0055  -0.00924 -0.00023     0.14 v+c   -0.40
 E_band         2.79588110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.29 s     -9.40
  p    1.6037   0.8218    0.0079   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6373   4.6092    0.4779   0.0956   0.02643 -0.00154    -1.00 cor   -9.36
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7458   6.1125    0.4899   0.0972   0.02620 -0.00155     4.27 v+c   -5.09
 E_band         3.44859709 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0085           -0.00029
 E_band         4.87956724 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347968677768     
 <SCF>:   QEL    21.894349358917285     
 <SCF>:   QEL    22.985997433044663     
 <SCF>:   QEL    24.062953990624731     
 <SCF>:   QEL    13.017557731572294     
 <SCF>:   QEL    21.942439933825543     
 <SCF>:   QEL    23.032468076569547     
 <SCF>:   QEL    24.112544689869772     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.8611D-06     B =  1.5093D-05
     rms-error for type  2:  V =  7.5179D-07     B =  9.6134D-06
     rms-error for type  3:  V =  1.9631D-06     B =  5.5098D-05
     rms-error for type  4:  V =  9.7572D-06     B =  1.3708D-04
     rms-error for type  5:  V =  2.1867D-06     B =  1.6599D-05
     rms-error for type  6:  V =  1.9908D-06     B =  1.8653D-05
     rms-error for type  7:  V =  2.1270D-06     B =  8.4997D-05
     rms-error for type  8:  V =  2.2963D-06     B =  2.2156D-04
     iter. 137     average:  V =  9.7572D-06     B =  2.2156D-04

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.976E-05 0.222E-03 EF  0.70087  0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415242     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137834
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395859     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633581      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632762       345271.216     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047943       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047051        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122031        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121680        -1181.537    -0.333
   1   2p1/2 -1/2   1   5      -3.99353329        -6004.477     0.333
   1   2p3/2  1/2  -2   3      -3.96121328         1180.893     0.333
   1   2p1/2  1/2   1   3      -3.99353680         6005.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96120977         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635933     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635535      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677702      -154129.740    -0.999
   2   2s1/2  1/2  -1   3     -38.12664357       154130.451     0.999
                                                      0.711    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964067       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960502        -8617.335    -0.333
   2   2p1/2 -1/2   1   5     -31.68257170       -45066.447     0.332
   2   2p3/2  1/2  -2   3     -31.25956937         8613.686     0.333
   2   2p1/2  1/2   1   3     -31.68260668        45069.975    -0.332
   2   2p3/2  3/2  -2   2     -31.25953373        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486578       -21218.325    -1.000
   2   3s1/2  1/2  -1   3      -3.36447481        21218.222     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309702        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296745         -995.317    -0.326
   2   3p1/2 -1/2   1   5      -1.68091993        -5179.086     0.326
   2   3p3/2  1/2  -2   3      -1.63283857          981.926     0.340
   2   3p1/2  1/2   1   3      -1.68104899         5192.501    -0.340
   2   3p3/2  3/2  -2   3      -1.63271039         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.624
                                      (S)             0.629
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000312

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700932     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700397      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256994      -180156.580    -0.998
   3   2s1/2  1/2  -1   3     -42.98204287       180159.467     0.998
                                                      2.887    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658751       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644878       -10098.811    -0.332
   3   2p1/2 -1/2   1   5     -36.10660448       -53007.005     0.331
   3   2p3/2  1/2  -2   3     -35.58631013        10085.288     0.333
   3   2p1/2  1/2   1   3     -36.10674027        53020.033    -0.332
   3   2p3/2  3/2  -2   3     -35.58617155        30276.370     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016484       -25386.064    -1.000
   3   3s1/2  1/2  -1   3      -3.92879305        25385.176     1.000
                                                     -0.888     0.000

   3   3p3/2 -3/2  -2  14      -2.01269723        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224292        -1222.366    -0.314
   3   3p1/2 -1/2   1   5      -2.07322363        -6298.154     0.313
   3   3p3/2  1/2  -2   3      -2.01179530         1178.122     0.352
   3   3p1/2  1/2   1   3      -2.07367257         6342.601    -0.352
   3   3p3/2  3/2  -2   3      -2.01135408         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.067
                                      (S)             2.078
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000419

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253631     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252656      2312159.122     0.990
                                                      0.168    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857574      -209106.132    -0.998
   4   2s1/2  1/2  -1   3     -48.04760790       209111.495     0.998
                                                      5.363    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308171       -35185.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282820       -11740.630    -0.332
   4   2p1/2 -1/2   1   5     -40.73616895       -61871.586     0.331
   4   2p3/2  1/2  -2   3     -40.10257489        11717.041     0.334
   4   2p1/2  1/2   1   3     -40.73641670        61894.255    -0.333
   4   2p3/2  3/2  -2   3     -40.10232178        35186.897     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48891024       -29939.911    -1.000
   4   3s1/2  1/2  -1   3      -4.48663261        29937.622     1.000
                                                     -2.289     0.000

   4   3p3/2 -3/2  -2  14      -2.38194672        -4284.362    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119375        -1464.338    -0.307
   4   3p1/2 -1/2   1   5      -2.45718272        -7525.248     0.307
   4   3p3/2  1/2  -2   4      -2.38045548         1394.674     0.359
   4   3p1/2  1/2   1   4      -2.45792429         7595.427    -0.358
   4   3p3/2  3/2  -2   3      -2.37973107         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.227
                                      (S)             3.242
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000276

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524113      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524336       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173298       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173357        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269365        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269375        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505167        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269386         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505156         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269397         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999699     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999203      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295842      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294274       154128.628     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556091       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555609        -8615.521    -0.333
   6   2p1/2 -1/2   1   5     -31.71853922       -45066.708     0.332
   6   2p3/2  1/2  -2   3     -31.29555126         8615.027     0.333
   6   2p1/2  1/2   1   3     -31.71854399        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29554644        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337225       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332184        21260.971     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936465        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934688         -992.768    -0.332
   6   3p1/2 -1/2   1   5      -1.70761178        -5201.835     0.332
   6   3p3/2  1/2  -2   3      -1.65932911          990.926     0.334
   6   3p1/2  1/2   1   3      -1.70762948         5203.664    -0.334
   6   3p3/2  3/2  -2   3      -1.65931136         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756013     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755705      2023733.660     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01348780      -180158.532    -0.998
   7   2s1/2  1/2  -1   3     -43.01364037       180157.675     0.998
                                                     -0.857     0.000

   7   2p3/2 -3/2  -2   9     -35.61748597       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752549       -10090.062    -0.333
   7   2p1/2 -1/2   1   5     -36.13785376       -53015.079     0.332
   7   2p3/2  1/2  -2   3     -35.61756501        10093.915     0.333
   7   2p1/2  1/2   1   3     -36.13781510        53011.373    -0.332
   7   2p3/2  3/2  -2   2     -35.61760453        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563596       -25417.246    -1.000
   7   3s1/2  1/2  -1   3      -3.95602660        25417.547     1.000
                                                      0.301    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665205        -3606.351    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677800        -1195.940    -0.339
   7   3p1/2 -1/2   1   5      -2.09848184        -6340.523     0.339
   7   3p3/2  1/2  -2   3      -2.03690448         1208.432     0.328
   7   3p1/2  1/2   1   3      -2.09835489         6327.956    -0.328
   7   3p3/2  3/2  -2   3      -2.03703148         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.559
                                      (S)            -0.561
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000068

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144438     -2312162.855    -0.990
   8   1s1/2  1/2  -1   2    -430.22145850      2312162.388     0.990
                                                     -0.467     0.000

   8   2s1/2 -1/2  -1   7     -48.06432852      -209118.418    -0.998
   8   2s1/2  1/2  -1   3     -48.06718407       209102.524     0.998
                                                    -15.894     0.000

   8   2p3/2 -3/2  -2   9     -40.11933878       -35188.216    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008272       -11694.421    -0.336
   8   2p1/2 -1/2   1   5     -40.75442345       -61916.874     0.335
   8   2p3/2  1/2  -2   3     -40.12082837        11763.855     0.330
   8   2p1/2  1/2   1   3     -40.75369430        61850.164    -0.328
   8   2p3/2  3/2  -2   3     -40.12157574        35185.532     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.50027831       -29951.162    -1.000
   8   3s1/2  1/2  -1   3      -4.50697144        29958.083     1.000
                                                      6.921    -0.000

   8   3p3/2 -3/2  -2  14      -2.39260732        -4287.596    -1.000
   8   3p3/2 -1/2  -2   4      -2.39465602        -1339.580    -0.405
   8   3p1/2 -1/2   1   5      -2.47386254        -7659.688     0.405
   8   3p3/2  1/2  -2   4      -2.39681714         1544.571     0.255
   8   3p1/2  1/2   1   4      -2.47169145         7453.131    -0.255
   8   3p3/2  3/2  -2   3      -2.39911146         4289.162     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.399
                                      (S)            -9.439
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000617


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207041
                  INT       -0.0341207041     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000849885
                  INT       -0.0000849885     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030889
                  INT        0.0000030889     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119615126
                  INT       -0.0119615126     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008075507
                  INT       -0.0008075507     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000381046
                  INT       -0.0000381046     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742397
                  INT        0.0100742397     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018673870
                  INT       -0.0018673870     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000306335
                  INT        0.0000306335     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368964
                  INT        0.0164368964     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016087444
                  INT       -0.0016087444     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058951
                  INT       -0.0000058951     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856300
                  INT       -0.0338856300     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001433910
                  INT       -0.0001433910     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006852
                  INT        0.0000006852     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561823636
                  INT       -0.0561823636     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004749991
                  INT       -0.0004749991     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021747
                  INT        0.0000021747     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559274934
                  INT       -0.0559274934     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001478350
                  INT       -0.0001478350     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000457403
                  INT       -0.0000457403     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451005560
                  INT       -0.0451005560     RAT   1.0000000000
 IT   8  spin     DNS        0.0024295658
                  INT        0.0024295658     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002575442
                  INT       -0.0002575442     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989595
 <SCF>:     TOTDOSEF    27.2942895933  TOTDOSEFX   27.2942895933

 <CHRDNS>:  TOTNOS       8.9999989595  DQ          -0.0000010405
 <CHRDNS>:  TOTDOS      27.2942895933  TOTDOSX     27.2942895933


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000104 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.70086940


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0132  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0206   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0393   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0009  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3686  -0.0067   0.02017 -0.00012    -0.01 cor    0.62
  f    0.3589   0.0666    0.0042   0.0003  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3660  -0.0071   0.02010 -0.00014    -1.30 v+c   -0.67
 E_band         2.23387078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.26 s      2.08
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9425   3.5947   -0.1144  -0.0217   0.00560  0.00031     0.16 cor    2.07
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1069  -0.0226   0.00558  0.00030    -2.12 v+c   -0.05
 E_band         2.88150818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.91 s      3.24
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5924   4.5968    0.1090  -0.0333  -0.00384  0.00028     0.25 cor    3.23
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1184  -0.0345  -0.00384  0.00028    -2.68 v+c    0.55
 E_band         3.50840538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0126  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0130  -0.0010   0.00028 -0.00000     0.51 v+c    0.52
 E_band         1.25934305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0035  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0078  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1279  -0.0011  -0.00627  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1395  -0.0019  -0.00651  0.00001    -0.28 v+c   -0.17
 E_band         2.15476860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.56
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2423   0.0063  -0.00906 -0.00024    -0.09 cor   -0.56
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2549   0.0057  -0.00930 -0.00024     0.15 v+c   -0.41
 E_band         2.79588150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0037   0.0009  -0.00000 -0.00000     5.31 s     -9.44
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6372   4.6092    0.4802   0.0960   0.02652 -0.00155    -1.00 cor   -9.40
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7457   6.1125    0.4922   0.0977   0.02630 -0.00155     4.28 v+c   -5.11
 E_band         3.44859657 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0086           -0.00029
 E_band         4.87956749 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960348196407779     
 <SCF>:   QEL    21.894349506010453     
 <SCF>:   QEL    22.985997349558271     
 <SCF>:   QEL    24.062953903698169     
 <SCF>:   QEL    13.017557782377388     
 <SCF>:   QEL    21.942439869390473     
 <SCF>:   QEL    23.032468119362417     
 <SCF>:   QEL    24.112544426241840     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.9677D-06     B =  1.5892D-05
     rms-error for type  2:  V =  1.9668D-06     B =  1.8275D-05
     rms-error for type  3:  V =  1.5981D-06     B =  6.1786D-05
     rms-error for type  4:  V =  1.1117D-05     B =  1.3165D-04
     rms-error for type  5:  V =  3.6398D-06     B =  1.5768D-05
     rms-error for type  6:  V =  2.6332D-06     B =  1.6907D-05
     rms-error for type  7:  V =  2.2469D-06     B =  7.6752D-05
     rms-error for type  8:  V =  3.4476D-06     B =  2.2551D-04
     iter. 138     average:  V =  1.1117D-05     B =  2.2551D-04

     execution time for last iteration        13.418 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.111E-04 0.226E-03 EF  0.70087  0.00000 D  27.294 M   0.0086  -0.0003
     ETOT      -3090.30455605    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027006     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415242     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395859     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633586      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632767       345271.217     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047944       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047054        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122032        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121681        -1181.537    -0.333
   1   2p1/2 -1/2   1   5      -3.99353331        -6004.477     0.333
   1   2p3/2  1/2  -2   3      -3.96121330         1180.893     0.333
   1   2p1/2  1/2   1   3      -3.99353682         6005.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96120979         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635918     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635521      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677706      -154129.740    -0.999
   2   2s1/2  1/2  -1   3     -38.12664338       154130.452     0.999
                                                      0.712    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964068       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960497        -8617.338    -0.333
   2   2p1/2 -1/2   1   5     -31.68257159       -45066.444     0.332
   2   2p3/2  1/2  -2   3     -31.25956926         8613.683     0.333
   2   2p1/2  1/2   1   3     -31.68260663        45069.977    -0.332
   2   2p3/2  3/2  -2   2     -31.25953356        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486611       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447443        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309735        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296754         -995.330    -0.326
   2   3p1/2 -1/2   1   5      -1.68091979        -5179.073     0.326
   2   3p3/2  1/2  -2   3      -1.63283843          981.914     0.340
   2   3p1/2  1/2   1   3      -1.68104908         5192.513    -0.340
   2   3p3/2  3/2  -2   3      -1.63271000         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.626
                                      (S)             0.630
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000312

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700917     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700382      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256992      -180156.580    -0.998
   3   2s1/2  1/2  -1   3     -42.98204279       180159.467     0.998
                                                      2.887    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658746       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644873       -10098.812    -0.332
   3   2p1/2 -1/2   1   5     -36.10660441       -53007.004     0.331
   3   2p3/2  1/2  -2   3     -35.58631006        10085.288     0.333
   3   2p1/2  1/2   1   3     -36.10674021        53020.033    -0.332
   3   2p3/2  3/2  -2   3     -35.58617147        30276.370     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016490       -25386.064    -1.000
   3   3s1/2  1/2  -1   3      -3.92879298        25385.176     1.000
                                                     -0.888     0.000

   3   3p3/2 -3/2  -2  14      -2.01269730        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224294        -1222.368    -0.314
   3   3p1/2 -1/2   1   5      -2.07322361        -6298.152     0.313
   3   3p3/2  1/2  -2   3      -2.01179528         1178.120     0.352
   3   3p1/2  1/2   1   3      -2.07367259         6342.603    -0.352
   3   3p3/2  3/2  -2   3      -2.01135401         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.067
                                      (S)             2.078
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000419

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253624     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252649      2312159.122     0.990
                                                      0.168    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857496      -209106.137    -0.998
   4   2s1/2  1/2  -1   3     -48.04760862       209111.491     0.998
                                                      5.355    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308110       -35185.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282798       -11740.612    -0.332
   4   2p1/2 -1/2   1   5     -40.73616911       -61871.603     0.331
   4   2p3/2  1/2  -2   3     -40.10257506        11717.059     0.334
   4   2p1/2  1/2   1   3     -40.73641648        61894.238    -0.333
   4   2p3/2  3/2  -2   3     -40.10232234        35186.896     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48890847       -29939.909    -1.000
   4   3s1/2  1/2  -1   3      -4.48663439        29937.623     1.000
                                                     -2.285     0.000

   4   3p3/2 -3/2  -2  14      -2.38194500        -4284.361    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119323        -1464.280    -0.307
   4   3p1/2 -1/2   1   5      -2.45718326        -7525.307     0.307
   4   3p3/2  1/2  -2   4      -2.38045611         1394.723     0.359
   4   3p1/2  1/2   1   4      -2.45792368         7595.377    -0.358
   4   3p3/2  3/2  -2   3      -2.37973281         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.222
                                      (S)             3.237
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524133      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524356       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173311       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173371        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269378        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269389        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505180        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269399         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505169         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269410         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999719     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999223      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295848      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294285       154128.629     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556099       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555618        -8615.521    -0.333
   6   2p1/2 -1/2   1   5     -31.71853933       -45066.709     0.332
   6   2p3/2  1/2  -2   3     -31.29555137         8615.028     0.333
   6   2p1/2  1/2   1   3     -31.71854409        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29554656        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337218       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332194        21260.971     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936459        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934687         -992.765    -0.332
   6   3p1/2 -1/2   1   5      -1.70761183        -5201.838     0.332
   6   3p3/2  1/2  -2   3      -1.65932916          990.929     0.334
   6   3p1/2  1/2   1   3      -1.70762948         5203.661    -0.334
   6   3p3/2  3/2  -2   3      -1.65931147         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756034     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755727      2023733.660     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01348838      -180158.529    -0.998
   7   2s1/2  1/2  -1   3     -43.01364004       180157.677     0.998
                                                     -0.852     0.000

   7   2p3/2 -3/2  -2   9     -35.61748647       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752574       -10090.073    -0.333
   7   2p1/2 -1/2   1   5     -36.13785378       -53015.068     0.332
   7   2p3/2  1/2  -2   3     -35.61756503        10093.904     0.333
   7   2p1/2  1/2   1   3     -36.13781535        53011.385    -0.332
   7   2p3/2  3/2  -2   2     -35.61760431        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563716       -25417.247    -1.000
   7   3s1/2  1/2  -1   3      -3.95602546        25417.546     1.000
                                                      0.300    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665322        -3606.351    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677842        -1195.977    -0.339
   7   3p1/2 -1/2   1   5      -2.09848147        -6340.486     0.338
   7   3p3/2  1/2  -2   3      -2.03690413         1208.394     0.328
   7   3p1/2  1/2   1   3      -2.09835529         6327.995    -0.328
   7   3p3/2  3/2  -2   3      -2.03703037         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.555
                                      (S)            -0.558
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000068

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144397     -2312162.854    -0.990
   8   1s1/2  1/2  -1   2    -430.22145807      2312162.388     0.990
                                                     -0.466     0.000

   8   2s1/2 -1/2  -1   7     -48.06432916      -209118.413    -0.998
   8   2s1/2  1/2  -1   3     -48.06718301       209102.528     0.998
                                                    -15.884     0.000

   8   2p3/2 -3/2  -2   9     -40.11933922       -35188.215    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008271       -11694.442    -0.336
   8   2p1/2 -1/2   1   5     -40.75442300       -61916.854     0.335
   8   2p3/2  1/2  -2   3     -40.12082791        11763.834     0.330
   8   2p1/2  1/2   1   3     -40.75369428        61850.185    -0.328
   8   2p3/2  3/2  -2   3     -40.12157483        35185.532     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.50028035       -29951.164    -1.000
   8   3s1/2  1/2  -1   3      -4.50696949        29958.081     1.000
                                                      6.917    -0.000

   8   3p3/2 -3/2  -2  14      -2.39260931        -4287.597    -1.000
   8   3p3/2 -1/2  -2   4      -2.39465685        -1339.626    -0.405
   8   3p1/2 -1/2   1   5      -2.47386180        -7659.641     0.405
   8   3p3/2  1/2  -2   4      -2.39681669         1544.495     0.255
   8   3p1/2  1/2   1   4      -2.47169200         7453.208    -0.255
   8   3p3/2  3/2  -2   3      -2.39910957         4289.162     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.393
                                      (S)            -9.434
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000617


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207329
                  INT       -0.0341207329     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000849273
                  INT       -0.0000849273     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030863
                  INT        0.0000030863     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119613787
                  INT       -0.0119613787     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008073148
                  INT       -0.0008073148     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380552
                  INT       -0.0000380552     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742216
                  INT        0.0100742216     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018660708
                  INT       -0.0018660708     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000306168
                  INT        0.0000306168     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368451
                  INT        0.0164368451     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016075647
                  INT       -0.0016075647     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058685
                  INT       -0.0000058685     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856440
                  INT       -0.0338856440     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001432944
                  INT       -0.0001432944     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006825
                  INT        0.0000006825     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561824213
                  INT       -0.0561824213     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004747017
                  INT       -0.0004747017     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021678
                  INT        0.0000021678     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559276149
                  INT       -0.0559276149     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001480783
                  INT       -0.0001480783     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000456766
                  INT       -0.0000456766     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451008178
                  INT       -0.0451008178     RAT   1.0000000000
 IT   8  spin     DNS        0.0024279475
                  INT        0.0024279475     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002573702
                  INT       -0.0002573702     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002783
 <SCF>:     TOTDOSEF    27.2942649990  TOTDOSEFX   27.2942649990

 <CHRDNS>:  TOTNOS       9.0000002783  DQ           0.0000002783
 <CHRDNS>:  TOTDOS      27.2942649990  TOTDOSX     27.2942649990


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000028 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086939


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0132  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0206   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0393   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0009  -0.0002  -0.00000  0.00000    -1.27 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3683  -0.0067   0.02015 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0003  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3657  -0.0071   0.02009 -0.00014    -1.30 v+c   -0.67
 E_band         2.23387068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.26 s      2.08
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9424   3.5947   -0.1142  -0.0217   0.00559  0.00031     0.16 cor    2.07
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1067  -0.0226   0.00557  0.00030    -2.11 v+c   -0.05
 E_band         2.88150810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.91 s      3.24
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1089  -0.0333  -0.00383  0.00028     0.25 cor    3.22
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1183  -0.0344  -0.00383  0.00028    -2.67 v+c    0.55
 E_band         3.50840541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0126  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0130  -0.0010   0.00028 -0.00000     0.51 v+c    0.52
 E_band         1.25934304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0035  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0078  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1278  -0.0011  -0.00626  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1394  -0.0019  -0.00650  0.00001    -0.28 v+c   -0.17
 E_band         2.15476859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.56
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2420   0.0063  -0.00905 -0.00024    -0.09 cor   -0.56
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2547   0.0056  -0.00929 -0.00024     0.15 v+c   -0.41
 E_band         2.79588140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0037   0.0009  -0.00000 -0.00000     5.31 s     -9.43
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6373   4.6092    0.4799   0.0960   0.02651 -0.00154    -1.00 cor   -9.39
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7457   6.1125    0.4919   0.0976   0.02629 -0.00155     4.28 v+c   -5.11
 E_band         3.44859657 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0085           -0.00029
 E_band         4.87956741 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960348076829714     
 <SCF>:   QEL    21.894349385242904     
 <SCF>:   QEL    22.985997362873611     
 <SCF>:   QEL    24.062954041218330     
 <SCF>:   QEL    13.017557874749837     
 <SCF>:   QEL    21.942439940450836     
 <SCF>:   QEL    23.032468101247900     
 <SCF>:   QEL    24.112544397107097     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  5.5497D-06     B =  1.5567D-05
     rms-error for type  2:  V =  1.0740D-06     B =  1.5775D-05
     rms-error for type  3:  V =  1.2112D-06     B =  6.0264D-05
     rms-error for type  4:  V =  9.0629D-06     B =  1.3294D-04
     rms-error for type  5:  V =  4.0568D-06     B =  1.6097D-05
     rms-error for type  6:  V =  2.1480D-06     B =  1.7481D-05
     rms-error for type  7:  V =  2.1386D-06     B =  7.8428D-05
     rms-error for type  8:  V =  2.2242D-06     B =  2.2464D-04
     iter. 139     average:  V =  9.0629D-06     B =  2.2464D-04

     execution time for last iteration        13.406 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.906E-05 0.225E-03 EF  0.70087 -0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455605    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027006     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221450     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395859     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633584      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632765       345271.217     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047943       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047052        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122030        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121679        -1181.537    -0.333
   1   2p1/2 -1/2   1   5      -3.99353329        -6004.477     0.333
   1   2p3/2  1/2  -2   3      -3.96121328         1180.893     0.333
   1   2p1/2  1/2   1   3      -3.99353680         6005.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96120977         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635905     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635508      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677706      -154129.739    -0.999
   2   2s1/2  1/2  -1   3     -38.12664325       154130.452     0.999
                                                      0.713    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964065       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960491        -8617.340    -0.333
   2   2p1/2 -1/2   1   5     -31.68257150       -45066.443     0.332
   2   2p3/2  1/2  -2   3     -31.25956917         8613.681     0.333
   2   2p1/2  1/2   1   3     -31.68260657        45069.979    -0.332
   2   2p3/2  3/2  -2   2     -31.25953344        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486628       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447421        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309752        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296759         -995.336    -0.326
   2   3p1/2 -1/2   1   5      -1.68091971        -5179.066     0.326
   2   3p3/2  1/2  -2   3      -1.63283835          981.908     0.340
   2   3p1/2  1/2   1   3      -1.68104913         5192.519    -0.340
   2   3p3/2  3/2  -2   3      -1.63270980         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.626
                                      (S)             0.631
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000313

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700899     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700365      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98257002      -180156.579    -0.998
   3   2s1/2  1/2  -1   3     -42.98204249       180159.468     0.998
                                                      2.889    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658751       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644867       -10098.817    -0.332
   3   2p1/2 -1/2   1   5     -36.10660425       -53006.999     0.331
   3   2p3/2  1/2  -2   3     -35.58630990        10085.283     0.333
   3   2p1/2  1/2   1   3     -36.10674016        53020.038    -0.332
   3   2p3/2  3/2  -2   3     -35.58617120        30276.370     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016540       -25386.064    -1.000
   3   3s1/2  1/2  -1   3      -3.92879242        25385.175     1.000
                                                     -0.889     0.000

   3   3p3/2 -3/2  -2  14      -2.01269778        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224308        -1222.386    -0.314
   3   3p1/2 -1/2   1   5      -2.07322342        -6298.133     0.313
   3   3p3/2  1/2  -2   3      -2.01179507         1178.104     0.352
   3   3p1/2  1/2   1   3      -2.07367274         6342.619    -0.352
   3   3p3/2  3/2  -2   3      -2.01135347         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.068
                                      (S)             2.080
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000419

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253610     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252634      2312159.122     0.990
                                                      0.168    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857543      -209106.133    -0.998
   4   2s1/2  1/2  -1   3     -48.04760796       209111.494     0.998
                                                      5.361    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308144       -35185.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282802       -11740.626    -0.332
   4   2p1/2 -1/2   1   5     -40.73616886       -61871.590     0.331
   4   2p3/2  1/2  -2   3     -40.10257481        11717.046     0.334
   4   2p1/2  1/2   1   3     -40.73641652        61894.251    -0.333
   4   2p3/2  3/2  -2   3     -40.10232179        35186.897     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48890977       -29939.910    -1.000
   4   3s1/2  1/2  -1   3      -4.48663304        29937.622     1.000
                                                     -2.288     0.000

   4   3p3/2 -3/2  -2  14      -2.38194627        -4284.362    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119361        -1464.324    -0.307
   4   3p1/2 -1/2   1   5      -2.45718284        -7525.263     0.307
   4   3p3/2  1/2  -2   4      -2.38045563         1394.686     0.359
   4   3p1/2  1/2   1   4      -2.45792412         7595.414    -0.358
   4   3p3/2  3/2  -2   3      -2.37973150         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.226
                                      (S)             3.241
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524139      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524362       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173316       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173375        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269381        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269392        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505184        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269403         1182.510     0.333
   5   2p1/2  1/2   1   3      -4.01505172         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269414         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999729     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999232      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295849      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294288       154128.629     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556101       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555620        -8615.521    -0.333
   6   2p1/2 -1/2   1   5     -31.71853935       -45066.709     0.332
   6   2p3/2  1/2  -2   3     -31.29555140         8615.028     0.333
   6   2p1/2  1/2   1   3     -31.71854411        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29554659        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337215       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332195        21260.971     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936456        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934685         -992.765    -0.332
   6   3p1/2 -1/2   1   5      -1.70761182        -5201.839     0.332
   6   3p3/2  1/2  -2   3      -1.65932915          990.930     0.334
   6   3p1/2  1/2   1   3      -1.70762945         5203.660    -0.334
   6   3p3/2  3/2  -2   3      -1.65931147         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756045     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755738      2023733.660     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01348823      -180158.531    -0.998
   7   2s1/2  1/2  -1   3     -43.01364027       180157.677     0.998
                                                     -0.854     0.000

   7   2p3/2 -3/2  -2   9     -35.61748637       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752574       -10090.068    -0.333
   7   2p1/2 -1/2   1   5     -36.13785388       -53015.073     0.332
   7   2p3/2  1/2  -2   3     -35.61756512        10093.908     0.333
   7   2p1/2  1/2   1   3     -36.13781535        53011.380    -0.332
   7   2p3/2  3/2  -2   2     -35.61760451        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563665       -25417.246    -1.000
   7   3s1/2  1/2  -1   3      -3.95602593        25417.547     1.000
                                                      0.300    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665272        -3606.351    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677824        -1195.961    -0.339
   7   3p1/2 -1/2   1   5      -2.09848162        -6340.502     0.338
   7   3p3/2  1/2  -2   3      -2.03690428         1208.410     0.328
   7   3p1/2  1/2   1   3      -2.09835512         6327.978    -0.328
   7   3p3/2  3/2  -2   3      -2.03703083         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.557
                                      (S)            -0.559
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000068

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144344     -2312162.854    -0.990
   8   1s1/2  1/2  -1   2    -430.22145755      2312162.387     0.990
                                                     -0.467     0.000

   8   2s1/2 -1/2  -1   7     -48.06432779      -209118.418    -0.998
   8   2s1/2  1/2  -1   3     -48.06718367       209102.522     0.998
                                                    -15.896     0.000

   8   2p3/2 -3/2  -2   9     -40.11933805       -35188.216    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008207       -11694.417    -0.336
   8   2p1/2 -1/2   1   5     -40.75442288       -61916.877     0.335
   8   2p3/2  1/2  -2   3     -40.12082780        11763.859     0.330
   8   2p1/2  1/2   1   3     -40.75369365        61850.160    -0.328
   8   2p3/2  3/2  -2   3     -40.12157525        35185.531     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.50027788       -29951.161    -1.000
   8   3s1/2  1/2  -1   3      -4.50697180        29958.083     1.000
                                                      6.921    -0.000

   8   3p3/2 -3/2  -2  14      -2.39260691        -4287.596    -1.000
   8   3p3/2 -1/2  -2   4      -2.39465584        -1339.570    -0.405
   8   3p1/2 -1/2   1   5      -2.47386267        -7659.697     0.405
   8   3p3/2  1/2  -2   4      -2.39681721         1544.586     0.255
   8   3p1/2  1/2   1   4      -2.47169133         7453.115    -0.255
   8   3p3/2  3/2  -2   3      -2.39911183         4289.162     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.400
                                      (S)            -9.441
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000617


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207144
                  INT       -0.0341207144     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000849908
                  INT       -0.0000849908     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030887
                  INT        0.0000030887     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119614662
                  INT       -0.0119614662     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008079418
                  INT       -0.0008079418     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380815
                  INT       -0.0000380815     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742253
                  INT        0.0100742253     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018675712
                  INT       -0.0018675712     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000306434
                  INT        0.0000306434     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368548
                  INT        0.0164368548     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016088376
                  INT       -0.0016088376     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058795
                  INT       -0.0000058795     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856368
                  INT       -0.0338856368     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001434047
                  INT       -0.0001434047     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006837
                  INT        0.0000006837     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561823878
                  INT       -0.0561823878     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004750449
                  INT       -0.0004750449     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021723
                  INT        0.0000021723     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559275425
                  INT       -0.0559275425     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001480347
                  INT       -0.0001480347     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000457216
                  INT       -0.0000457216     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451005820
                  INT       -0.0451005820     RAT   1.0000000000
 IT   8  spin     DNS        0.0024298557
                  INT        0.0024298557     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002575630
                  INT       -0.0002575630     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999224
 <SCF>:     TOTDOSEF    27.2942755639  TOTDOSEFX   27.2942755639

 <CHRDNS>:  TOTNOS       8.9999999224  DQ          -0.0000000776
 <CHRDNS>:  TOTDOS      27.2942755639  TOTDOSX     27.2942755639


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000008 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086939


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0132  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0206   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0393   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0009  -0.0002  -0.00000  0.00000    -1.27 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3686  -0.0067   0.02017 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0003  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3660  -0.0071   0.02010 -0.00014    -1.30 v+c   -0.67
 E_band         2.23387054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.26 s      2.08
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9424   3.5947   -0.1144  -0.0217   0.00560  0.00031     0.16 cor    2.07
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1068  -0.0226   0.00558  0.00030    -2.12 v+c   -0.05
 E_band         2.88150809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.91 s      3.24
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1090  -0.0333  -0.00384  0.00028     0.25 cor    3.23
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1184  -0.0344  -0.00384  0.00028    -2.68 v+c    0.55
 E_band         3.50840545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.50 s      0.02
  p    1.3044   1.5378    0.0126  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0130  -0.0010   0.00028 -0.00000     0.51 v+c    0.52
 E_band         1.25934307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0035  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0078  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1279  -0.0011  -0.00626  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1395  -0.0019  -0.00651  0.00001    -0.28 v+c   -0.17
 E_band         2.15476861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.56
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2423   0.0063  -0.00906 -0.00024    -0.09 cor   -0.56
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2549   0.0057  -0.00930 -0.00024     0.15 v+c   -0.41
 E_band         2.79588144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0037   0.0009  -0.00000 -0.00000     5.31 s     -9.44
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6372   4.6092    0.4803   0.0961   0.02653 -0.00155    -1.00 cor   -9.40
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7457   6.1125    0.4923   0.0977   0.02630 -0.00155     4.29 v+c   -5.11
 E_band         3.44859651 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0086           -0.00029
 E_band         4.87956743 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960348040701845     
 <SCF>:   QEL    21.894349164424938     
 <SCF>:   QEL    22.985997303200673     
 <SCF>:   QEL    24.062954162513417     
 <SCF>:   QEL    13.017557902941975     
 <SCF>:   QEL    21.942439947653821     
 <SCF>:   QEL    23.032468088539890     
 <SCF>:   QEL    24.112544426590382     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.8024D-06     B =  1.5381D-05
     rms-error for type  2:  V =  2.0211D-06     B =  1.5560D-05
     rms-error for type  3:  V =  1.1294D-06     B =  6.0460D-05
     rms-error for type  4:  V =  7.1436D-06     B =  1.3287D-04
     rms-error for type  5:  V =  3.9595D-06     B =  1.6282D-05
     rms-error for type  6:  V =  2.0362D-06     B =  1.7704D-05
     rms-error for type  7:  V =  1.9942D-06     B =  7.7887D-05
     rms-error for type  8:  V =  2.4842D-06     B =  2.2482D-04
     iter. 140     average:  V =  7.1436D-06     B =  2.2482D-04

     execution time for last iteration        13.425 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.714E-05 0.225E-03 EF  0.70087  0.00000 D  27.294 M   0.0086  -0.0003
     ETOT      -3090.30455605    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027006     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736292
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221450     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754056
          Cr     8  24   2  p  3/2     -40.120456     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395859     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633585      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632766       345271.217     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047944       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047052        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122030        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121679        -1181.537    -0.333
   1   2p1/2 -1/2   1   5      -3.99353329        -6004.477     0.333
   1   2p3/2  1/2  -2   3      -3.96121328         1180.893     0.333
   1   2p1/2  1/2   1   3      -3.99353680         6005.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96120977         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635900     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635503      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677707      -154129.739    -0.999
   2   2s1/2  1/2  -1   3     -38.12664320       154130.452     0.999
                                                      0.713    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964066       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960490        -8617.341    -0.333
   2   2p1/2 -1/2   1   5     -31.68257147       -45066.442     0.332
   2   2p3/2  1/2  -2   3     -31.25956914         8613.680     0.333
   2   2p1/2  1/2   1   3     -31.68260656        45069.980    -0.332
   2   2p3/2  3/2  -2   2     -31.25953339        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486638       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447412        21218.221     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309762        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296762         -995.340    -0.326
   2   3p1/2 -1/2   1   5      -1.68091968        -5179.063     0.326
   2   3p3/2  1/2  -2   3      -1.63283832          981.904     0.340
   2   3p1/2  1/2   1   3      -1.68104917         5192.522    -0.340
   2   3p3/2  3/2  -2   3      -1.63270970         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.626
                                      (S)             0.631
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000313

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700892     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700356      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98257008      -180156.578    -0.998
   3   2s1/2  1/2  -1   3     -42.98204234       180159.469     0.998
                                                      2.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658755       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644865       -10098.819    -0.332
   3   2p1/2 -1/2   1   5     -36.10660417       -53006.997     0.331
   3   2p3/2  1/2  -2   3     -35.58630982        10085.280     0.333
   3   2p1/2  1/2   1   3     -36.10674014        53020.041    -0.332
   3   2p3/2  3/2  -2   3     -35.58617107        30276.370     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016566       -25386.064    -1.000
   3   3s1/2  1/2  -1   3      -3.92879214        25385.175     1.000
                                                     -0.889     0.000

   3   3p3/2 -3/2  -2  14      -2.01269804        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224315        -1222.396    -0.314
   3   3p1/2 -1/2   1   5      -2.07322332        -6298.124     0.313
   3   3p3/2  1/2  -2   3      -2.01179496         1178.096     0.352
   3   3p1/2  1/2   1   3      -2.07367283         6342.627    -0.352
   3   3p3/2  3/2  -2   3      -2.01135319         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.069
                                      (S)             2.081
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000419

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253604     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252627      2312159.122     0.990
                                                      0.168    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857569      -209106.132    -0.998
   4   2s1/2  1/2  -1   3     -48.04760761       209111.496     0.998
                                                      5.364    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308163       -35185.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282806       -11740.633    -0.332
   4   2p1/2 -1/2   1   5     -40.73616874       -61871.583     0.331
   4   2p3/2  1/2  -2   3     -40.10257468        11717.038     0.334
   4   2p1/2  1/2   1   3     -40.73641655        61894.258    -0.333
   4   2p3/2  3/2  -2   3     -40.10232150        35186.897     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48891047       -29939.911    -1.000
   4   3s1/2  1/2  -1   3      -4.48663232        29937.621     1.000
                                                     -2.290     0.000

   4   3p3/2 -3/2  -2  14      -2.38194695        -4284.362    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119381        -1464.347    -0.307
   4   3p1/2 -1/2   1   5      -2.45718262        -7525.239     0.307
   4   3p3/2  1/2  -2   4      -2.38045537         1394.666     0.359
   4   3p1/2  1/2   1   4      -2.45792436         7595.434    -0.358
   4   3p3/2  3/2  -2   3      -2.37973080         4283.846     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.228
                                      (S)             3.243
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000276

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524142      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524366       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173318       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173378        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269383        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269394        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505186        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269405         1182.510     0.333
   5   2p1/2  1/2   1   3      -4.01505175         6011.249    -0.333
   5   2p3/2  3/2  -2   2      -3.98269417         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999733     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999236      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295849      -154128.568    -0.999
   6   2s1/2  1/2  -1   2     -38.16294288       154128.629     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556101       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555620        -8615.520    -0.333
   6   2p1/2 -1/2   1   5     -31.71853936       -45066.709     0.332
   6   2p3/2  1/2  -2   3     -31.29555140         8615.028     0.333
   6   2p1/2  1/2   1   3     -31.71854411        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29554660        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337213       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332195        21260.971     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936454        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934684         -992.764    -0.332
   6   3p1/2 -1/2   1   5      -1.70761182        -5201.839     0.332
   6   3p3/2  1/2  -2   3      -1.65932915          990.930     0.334
   6   3p1/2  1/2   1   3      -1.70762944         5203.660    -0.334
   6   3p3/2  3/2  -2   3      -1.65931147         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756050     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755743      2023733.661     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01348814      -180158.531    -0.998
   7   2s1/2  1/2  -1   3     -43.01364039       180157.676     0.998
                                                     -0.855     0.000

   7   2p3/2 -3/2  -2   9     -35.61748630       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752573       -10090.066    -0.333
   7   2p1/2 -1/2   1   5     -36.13785392       -53015.075     0.332
   7   2p3/2  1/2  -2   3     -35.61756517        10093.911     0.333
   7   2p1/2  1/2   1   3     -36.13781534        53011.378    -0.332
   7   2p3/2  3/2  -2   2     -35.61760461        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563637       -25417.246    -1.000
   7   3s1/2  1/2  -1   3      -3.95602619        25417.547     1.000
                                                      0.301    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665245        -3606.351    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677814        -1195.953    -0.339
   7   3p1/2 -1/2   1   5      -2.09848170        -6340.510     0.338
   7   3p3/2  1/2  -2   3      -2.03690435         1208.418     0.328
   7   3p1/2  1/2   1   3      -2.09835502         6327.970    -0.328
   7   3p3/2  3/2  -2   3      -2.03703108         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.557
                                      (S)            -0.560
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000068

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144318     -2312162.854    -0.990
   8   1s1/2  1/2  -1   2    -430.22145730      2312162.387     0.990
                                                     -0.467     0.000

   8   2s1/2 -1/2  -1   7     -48.06432709      -209118.421    -0.998
   8   2s1/2  1/2  -1   3     -48.06718405       209102.519     0.998
                                                    -15.902     0.000

   8   2p3/2 -3/2  -2   9     -40.11933745       -35188.217    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008175       -11694.404    -0.336
   8   2p1/2 -1/2   1   5     -40.75442284       -61916.890     0.335
   8   2p3/2  1/2  -2   3     -40.12082777        11763.873     0.330
   8   2p1/2  1/2   1   3     -40.75369334        61850.147    -0.328
   8   2p3/2  3/2  -2   3     -40.12157550        35185.531     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.50027657       -29951.160    -1.000
   8   3s1/2  1/2  -1   3      -4.50697303        29958.084     1.000
                                                      6.924    -0.000

   8   3p3/2 -3/2  -2  14      -2.39260564        -4287.596    -1.000
   8   3p3/2 -1/2  -2   4      -2.39465530        -1339.541    -0.405
   8   3p1/2 -1/2   1   5      -2.47386314        -7659.727     0.405
   8   3p3/2  1/2  -2   4      -2.39681749         1544.635     0.255
   8   3p1/2  1/2   1   4      -2.47169098         7453.066    -0.254
   8   3p3/2  3/2  -2   3      -2.39911303         4289.162     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.404
                                      (S)            -9.444
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000618


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207077
                  INT       -0.0341207077     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000850246
                  INT       -0.0000850246     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030901
                  INT        0.0000030901     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119614972
                  INT       -0.0119614972     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008082740
                  INT       -0.0008082740     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380956
                  INT       -0.0000380956     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742260
                  INT        0.0100742260     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018683694
                  INT       -0.0018683694     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000306574
                  INT        0.0000306574     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368500
                  INT        0.0164368500     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016095151
                  INT       -0.0016095151     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058855
                  INT       -0.0000058855     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856348
                  INT       -0.0338856348     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001434633
                  INT       -0.0001434633     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006844
                  INT        0.0000006844     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561823767
                  INT       -0.0561823767     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004752274
                  INT       -0.0004752274     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021746
                  INT        0.0000021746     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559275145
                  INT       -0.0559275145     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001480100
                  INT       -0.0001480100     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000457457
                  INT       -0.0000457457     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451004702
                  INT       -0.0451004702     RAT   1.0000000000
 IT   8  spin     DNS        0.0024308710
                  INT        0.0024308710     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002576657
                  INT       -0.0002576657     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999552
 <SCF>:     TOTDOSEF    27.2942785425  TOTDOSEFX   27.2942785425

 <CHRDNS>:  TOTNOS       8.9999999552  DQ          -0.0000000448
 <CHRDNS>:  TOTDOS      27.2942785425  TOTDOSX     27.2942785425


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086939


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0132  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0206   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0393   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0009  -0.0002  -0.00000  0.00000    -1.27 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3688  -0.0067   0.02018 -0.00012    -0.01 cor    0.63
  f    0.3589   0.0666    0.0042   0.0003  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3661  -0.0071   0.02011 -0.00014    -1.30 v+c   -0.67
 E_band         2.23387055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.26 s      2.08
  p    2.1348   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9425   3.5947   -0.1144  -0.0217   0.00560  0.00031     0.16 cor    2.07
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1069  -0.0226   0.00558  0.00030    -2.12 v+c   -0.05
 E_band         2.88150810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.92 s      3.24
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1091  -0.0333  -0.00384  0.00028     0.25 cor    3.23
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1185  -0.0345  -0.00384  0.00028    -2.68 v+c    0.55
 E_band         3.50840546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.50 s      0.02
  p    1.3044   1.5378    0.0126  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0130  -0.0010   0.00028 -0.00000     0.51 v+c    0.52
 E_band         1.25934309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0035  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0078  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1280  -0.0011  -0.00627  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1396  -0.0019  -0.00651  0.00001    -0.28 v+c   -0.17
 E_band         2.15476862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.56
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2424   0.0063  -0.00906 -0.00024    -0.09 cor   -0.56
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2550   0.0057  -0.00930 -0.00024     0.15 v+c   -0.41
 E_band         2.79588145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0037   0.0009  -0.00000 -0.00000     5.31 s     -9.44
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6372   4.6092    0.4805   0.0961   0.02654 -0.00155    -1.00 cor   -9.40
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7457   6.1125    0.4925   0.0977   0.02631 -0.00155     4.29 v+c   -5.12
 E_band         3.44859645 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0086           -0.00029
 E_band         4.87956744 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960348044522247     
 <SCF>:   QEL    21.894349175994435     
 <SCF>:   QEL    22.985997310247821     
 <SCF>:   QEL    24.062954198413230     
 <SCF>:   QEL    13.017557929051620     
 <SCF>:   QEL    21.942439941332925     
 <SCF>:   QEL    23.032468077977338     
 <SCF>:   QEL    24.112544389940606     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.5198D-06     B =  1.5286D-05
     rms-error for type  2:  V =  1.8849D-06     B =  1.5468D-05
     rms-error for type  3:  V =  1.0732D-06     B =  6.0574D-05
     rms-error for type  4:  V =  6.6942D-06     B =  1.3282D-04
     rms-error for type  5:  V =  4.2164D-06     B =  1.6377D-05
     rms-error for type  6:  V =  1.9318D-06     B =  1.7816D-05
     rms-error for type  7:  V =  1.9087D-06     B =  7.7592D-05
     rms-error for type  8:  V =  2.2207D-06     B =  2.2492D-04
     iter. 141     average:  V =  6.6942D-06     B =  2.2492D-04

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.669E-05 0.225E-03 EF  0.70087  0.00000 D  27.294 M   0.0086  -0.0003
     ETOT      -3090.30455605    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415242     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395859     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633580      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632762       345271.216     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047940       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047050        23336.119     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96122028        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121677        -1181.537    -0.333
   1   2p1/2 -1/2   1   5      -3.99353327        -6004.478     0.333
   1   2p3/2  1/2  -2   3      -3.96121327         1180.893     0.333
   1   2p1/2  1/2   1   3      -3.99353678         6005.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96120976         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635924     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635527      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677700      -154129.740    -0.999
   2   2s1/2  1/2  -1   3     -38.12664347       154130.451     0.999
                                                      0.711    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964063       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960496        -8617.336    -0.333
   2   2p1/2 -1/2   1   5     -31.68257163       -45066.446     0.332
   2   2p3/2  1/2  -2   3     -31.25956930         8613.685     0.333
   2   2p1/2  1/2   1   3     -31.68260662        45069.976    -0.332
   2   2p3/2  3/2  -2   2     -31.25953364        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486588       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447463        21218.222     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309712        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296746         -995.322    -0.326
   2   3p1/2 -1/2   1   5      -1.68091984        -5179.081     0.326
   2   3p3/2  1/2  -2   3      -1.63283849          981.921     0.340
   2   3p1/2  1/2   1   3      -1.68104900         5192.505    -0.340
   2   3p3/2  3/2  -2   3      -1.63271021         2965.616     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.625
                                      (S)             0.630
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000312

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700929     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700394      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256978      -180156.581    -0.998
   3   2s1/2  1/2  -1   3     -42.98204304       180159.466     0.998
                                                      2.885    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658737       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644874       -10098.807    -0.332
   3   2p1/2 -1/2   1   5     -36.10660452       -53007.009     0.331
   3   2p3/2  1/2  -2   3     -35.58631017        10085.293     0.333
   3   2p1/2  1/2   1   3     -36.10674023        53020.029    -0.332
   3   2p3/2  3/2  -2   3     -35.58617168        30276.369     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016442       -25386.064    -1.000
   3   3s1/2  1/2  -1   3      -3.92879350        25385.176     1.000
                                                     -0.887     0.000

   3   3p3/2 -3/2  -2  14      -2.01269682        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224280        -1222.351    -0.314
   3   3p1/2 -1/2   1   5      -2.07322378        -6298.169     0.313
   3   3p3/2  1/2  -2   3      -2.01179546         1178.135     0.352
   3   3p1/2  1/2   1   3      -2.07367243         6342.587    -0.352
   3   3p3/2  3/2  -2   3      -2.01135452         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.065
                                      (S)             2.077
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253633     -2312158.954    -0.990
   4   1s1/2  1/2  -1   2    -430.20252659      2312159.122     0.990
                                                      0.168    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857459      -209106.139    -0.998
   4   2s1/2  1/2  -1   3     -48.04760912       209111.489     0.998
                                                      5.350    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308082       -35185.993    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282793       -11740.601    -0.332
   4   2p1/2 -1/2   1   5     -40.73616928       -61871.613     0.331
   4   2p3/2  1/2  -2   3     -40.10257524        11717.070     0.334
   4   2p1/2  1/2   1   3     -40.73641644        61894.228    -0.333
   4   2p3/2  3/2  -2   3     -40.10232274        35186.896     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48890749       -29939.908    -1.000
   4   3s1/2  1/2  -1   3      -4.48663542        29937.625     1.000
                                                     -2.283     0.000

   4   3p3/2 -3/2  -2  14      -2.38194404        -4284.361    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119295        -1464.246    -0.307
   4   3p1/2 -1/2   1   5      -2.45718358        -7525.341     0.307
   4   3p3/2  1/2  -2   4      -2.38045648         1394.751     0.358
   4   3p1/2  1/2   1   4      -2.45792334         7595.349    -0.358
   4   3p3/2  3/2  -2   3      -2.37973381         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.220
                                      (S)             3.234
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524134      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524357       345275.722     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173313       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173372        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269380        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269391        -1182.489    -0.333
   5   2p1/2 -1/2   1   6      -4.01505183        -6011.272     0.333
   5   2p3/2  1/2  -2   3      -3.98269402         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505171         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269412         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999713     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999217      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295851      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294285       154128.628     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556100       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555618        -8615.521    -0.333
   6   2p1/2 -1/2   1   5     -31.71853933       -45066.708     0.332
   6   2p3/2  1/2  -2   3     -31.29555137         8615.027     0.333
   6   2p1/2  1/2   1   3     -31.71854409        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29554656        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337224       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332194        21260.971     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936464        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934690         -992.766    -0.332
   6   3p1/2 -1/2   1   5      -1.70761185        -5201.837     0.332
   6   3p3/2  1/2  -2   3      -1.65932918          990.928     0.334
   6   3p1/2  1/2   1   3      -1.70762951         5203.662    -0.334
   6   3p3/2  3/2  -2   3      -1.65931146         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756027     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755720      2023733.660     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01348848      -180158.529    -0.998
   7   2s1/2  1/2  -1   3     -43.01363991       180157.678     0.998
                                                     -0.851     0.000

   7   2p3/2 -3/2  -2   9     -35.61748654       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752575       -10090.076    -0.333
   7   2p1/2 -1/2   1   5     -36.13785373       -53015.065     0.332
   7   2p3/2  1/2  -2   3     -35.61756497        10093.901     0.333
   7   2p1/2  1/2   1   3     -36.13781536        53011.387    -0.332
   7   2p3/2  3/2  -2   2     -35.61760420        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563748       -25417.247    -1.000
   7   3s1/2  1/2  -1   3      -3.95602518        25417.546     1.000
                                                      0.299    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665353        -3606.351    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677854        -1195.986    -0.339
   7   3p1/2 -1/2   1   5      -2.09848139        -6340.476     0.338
   7   3p3/2  1/2  -2   3      -2.03690406         1208.384     0.328
   7   3p1/2  1/2   1   3      -2.09835541         6328.004    -0.328
   7   3p3/2  3/2  -2   3      -2.03703009         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.554
                                      (S)            -0.557
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000068

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144438     -2312162.854    -0.990
   8   1s1/2  1/2  -1   2    -430.22145847      2312162.388     0.990
                                                     -0.466     0.000

   8   2s1/2 -1/2  -1   7     -48.06433028      -209118.408    -0.998
   8   2s1/2  1/2  -1   3     -48.06718241       209102.534     0.998
                                                    -15.875     0.000

   8   2p3/2 -3/2  -2   9     -40.11934017       -35188.214    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008322       -11694.462    -0.336
   8   2p1/2 -1/2   1   5     -40.75442305       -61916.834     0.335
   8   2p3/2  1/2  -2   3     -40.12082797        11763.813     0.330
   8   2p1/2  1/2   1   3     -40.75369478        61850.205    -0.328
   8   2p3/2  3/2  -2   3     -40.12157444        35185.533     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.50028242       -29951.167    -1.000
   8   3s1/2  1/2  -1   3      -4.50696754        29958.079     1.000
                                                      6.913    -0.000

   8   3p3/2 -3/2  -2  14      -2.39261132        -4287.597    -1.000
   8   3p3/2 -1/2  -2   4      -2.39465770        -1339.673    -0.405
   8   3p1/2 -1/2   1   5      -2.47386106        -7659.594     0.405
   8   3p3/2  1/2  -2   4      -2.39681624         1544.418     0.255
   8   3p1/2  1/2   1   4      -2.47169255         7453.286    -0.255
   8   3p3/2  3/2  -2   3      -2.39910767         4289.161     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.387
                                      (S)            -9.428
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000617


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207429
                  INT       -0.0341207429     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000848753
                  INT       -0.0000848753     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030843
                  INT        0.0000030843     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119613351
                  INT       -0.0119613351     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008067539
                  INT       -0.0008067539     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380364
                  INT       -0.0000380364     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742209
                  INT        0.0100742209     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018648230
                  INT       -0.0018648230     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000305940
                  INT        0.0000305940     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368501
                  INT        0.0164368501     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016065138
                  INT       -0.0016065138     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058617
                  INT       -0.0000058617     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856474
                  INT       -0.0338856474     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001432026
                  INT       -0.0001432026     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006816
                  INT        0.0000006816     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561824393
                  INT       -0.0561824393     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004744149
                  INT       -0.0004744149     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021646
                  INT        0.0000021646     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559276586
                  INT       -0.0559276586     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001480836
                  INT       -0.0001480836     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000456425
                  INT       -0.0000456425     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451009928
                  INT       -0.0451009928     RAT   1.0000000000
 IT   8  spin     DNS        0.0024263503
                  INT        0.0024263503     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002572099
                  INT       -0.0002572099     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002137
 <SCF>:     TOTDOSEF    27.2942605489  TOTDOSEFX   27.2942605489

 <CHRDNS>:  TOTNOS       9.0000002137  DQ           0.0000002137
 <CHRDNS>:  TOTDOS      27.2942605489  TOTDOSX     27.2942605489


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000021 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086939


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0131  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0206   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0392   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0009  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0005  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4644   2.6102   -0.3680  -0.0066   0.02014 -0.00012    -0.01 cor    0.62
  f    0.3589   0.0666    0.0042   0.0003  -0.00002  0.00001   -0.00
 sum  20.2697   3.8943   -0.3654  -0.0071   0.02008 -0.00014    -1.30 v+c   -0.67
 E_band         2.23387060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.26 s      2.08
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9424   3.5947   -0.1142  -0.0217   0.00559  0.00031     0.16 cor    2.07
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1067  -0.0226   0.00557  0.00030    -2.11 v+c   -0.05
 E_band         2.88150804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.91 s      3.23
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1088  -0.0332  -0.00383  0.00028     0.25 cor    3.22
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1182  -0.0344  -0.00382  0.00028    -2.67 v+c    0.55
 E_band         3.50840544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0126  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0130  -0.0010   0.00028 -0.00000     0.51 v+c    0.52
 E_band         1.25934306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0035  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0078  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1277  -0.0011  -0.00625  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1393  -0.0019  -0.00650  0.00001    -0.28 v+c   -0.17
 E_band         2.15476860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.56
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2419   0.0063  -0.00904 -0.00024    -0.09 cor   -0.55
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2545   0.0056  -0.00928 -0.00024     0.15 v+c   -0.41
 E_band         2.79588137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0037   0.0009  -0.00000 -0.00000     5.30 s     -9.43
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6373   4.6092    0.4796   0.0959   0.02650 -0.00154    -1.00 cor   -9.39
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7458   6.1125    0.4916   0.0976   0.02627 -0.00155     4.28 v+c   -5.11
 E_band         3.44859667 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2943   9.0000             0.0085           -0.00029
 E_band         4.87956740 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960348008186639     
 <SCF>:   QEL    21.894349250890169     
 <SCF>:   QEL    22.985997279294551     
 <SCF>:   QEL    24.062954102931283     
 <SCF>:   QEL    13.017558008467109     
 <SCF>:   QEL    21.942439984285517     
 <SCF>:   QEL    23.032468083917831     
 <SCF>:   QEL    24.112544491002190     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  5.5457D-06     B =  1.5761D-05
     rms-error for type  2:  V =  1.3906D-06     B =  1.6251D-05
     rms-error for type  3:  V =  1.4396D-06     B =  6.0279D-05
     rms-error for type  4:  V =  8.0844D-06     B =  1.3286D-04
     rms-error for type  5:  V =  5.6474D-06     B =  1.5904D-05
     rms-error for type  6:  V =  2.3611D-06     B =  1.7222D-05
     rms-error for type  7:  V =  2.3011D-06     B =  7.8698D-05
     rms-error for type  8:  V =  2.9852D-06     B =  2.2457D-04
     iter. 142     average:  V =  8.0844D-06     B =  2.2457D-04

     execution time for last iteration        13.418 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.808E-05 0.225E-03 EF  0.70087 -0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455605    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415242     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137834
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221452     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472654
          Cr     8  24   3  p  3/2      -2.395860     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633573      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632755       345271.216     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047935       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047046        23336.120     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122024        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121673        -1181.536    -0.333
   1   2p1/2 -1/2   1   5      -3.99353324        -6004.478     0.333
   1   2p3/2  1/2  -2   3      -3.96121323         1180.894     0.333
   1   2p1/2  1/2   1   3      -3.99353674         6005.120    -0.333
   1   2p3/2  3/2  -2   2      -3.96120973         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635942     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635545      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677688      -154129.741    -0.999
   2   2s1/2  1/2  -1   3     -38.12664371       154130.451     0.999
                                                      0.709    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964056       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960499        -8617.331    -0.333
   2   2p1/2 -1/2   1   5     -31.68257175       -45066.451     0.332
   2   2p3/2  1/2  -2   3     -31.25956942         8613.690     0.333
   2   2p1/2  1/2   1   3     -31.68260665        45069.971    -0.332
   2   2p3/2  3/2  -2   2     -31.25953386        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486533       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447516        21218.222     1.000
                                                     -0.103     0.000

   2   3p3/2 -3/2  -2  14      -1.63309658        -2965.644    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296727         -995.303    -0.326
   2   3p1/2 -1/2   1   5      -1.68092001        -5179.100     0.326
   2   3p3/2  1/2  -2   3      -1.63283866          981.939     0.340
   2   3p1/2  1/2   1   3      -1.68104881         5192.487    -0.340
   2   3p3/2  3/2  -2   3      -1.63271073         2965.616     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.623
                                      (S)             0.628
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000311

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700958     -2023733.224    -0.991
   3   1s1/2  1/2  -1   2    -392.02700425      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256937      -180156.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98204376       180159.464     0.998
                                                      2.879    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658710       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644876       -10098.792    -0.332
   3   2p1/2 -1/2   1   5     -36.10660484       -53007.023     0.331
   3   2p3/2  1/2  -2   3     -35.58631049        10085.307     0.333
   3   2p1/2  1/2   1   3     -36.10674025        53020.015    -0.332
   3   2p3/2  3/2  -2   3     -35.58617230        30276.369     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016300       -25386.063    -1.000
   3   3s1/2  1/2  -1   3      -3.92879501        25385.178     1.000
                                                     -0.885     0.000

   3   3p3/2 -3/2  -2  14      -2.01269543        -3598.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224240        -1222.301    -0.314
   3   3p1/2 -1/2   1   5      -2.07322427        -6298.219     0.313
   3   3p3/2  1/2  -2   3      -2.01179601         1178.179     0.352
   3   3p1/2  1/2   1   3      -2.07367197         6342.543    -0.352
   3   3p3/2  3/2  -2   3      -2.01135599         3598.512     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.061
                                      (S)             2.072
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253654     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252683      2312159.122     0.990
                                                      0.167    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857327      -209106.147    -0.998
   4   2s1/2  1/2  -1   3     -48.04761075       209111.481     0.998
                                                      5.333    -0.000

   4   2p3/2 -3/2  -2   9     -40.10307983       -35185.994    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282771       -11740.565    -0.332
   4   2p1/2 -1/2   1   5     -40.73616982       -61871.648     0.331
   4   2p3/2  1/2  -2   3     -40.10257579        11717.106     0.334
   4   2p1/2  1/2   1   3     -40.73641622        61894.194    -0.333
   4   2p3/2  3/2  -2   3     -40.10232406        35186.895     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48890409       -29939.905    -1.000
   4   3s1/2  1/2  -1   3      -4.48663893        29937.629     1.000
                                                     -2.276     0.000

   4   3p3/2 -3/2  -2  14      -2.38194074        -4284.360    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119197        -1464.132    -0.307
   4   3p1/2 -1/2   1   5      -2.45718467        -7525.457     0.307
   4   3p3/2  1/2  -2   4      -2.38045773         1394.848     0.358
   4   3p1/2  1/2   1   4      -2.45792218         7595.251    -0.358
   4   3p3/2  3/2  -2   3      -2.37973720         4283.848     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.210
                                      (S)             3.225
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000274

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524126      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524348       345275.721     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173310       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173368        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269378        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269388        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505179        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269399         1182.509     0.333
   5   2p1/2  1/2   1   3      -4.01505168         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269409         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999696     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999201      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295852      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294283       154128.628     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556099       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555617        -8615.521    -0.333
   6   2p1/2 -1/2   1   5     -31.71853930       -45066.708     0.332
   6   2p3/2  1/2  -2   3     -31.29555135         8615.027     0.333
   6   2p1/2  1/2   1   3     -31.71854408        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29554653        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337234       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332194        21260.972     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936474        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934696         -992.768    -0.332
   6   3p1/2 -1/2   1   5      -1.70761188        -5201.835     0.332
   6   3p3/2  1/2  -2   3      -1.65932920          990.926     0.334
   6   3p1/2  1/2   1   3      -1.70762957         5203.664    -0.334
   6   3p3/2  3/2  -2   3      -1.65931146         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756007     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755701      2023733.660     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01348890      -180158.526    -0.998
   7   2s1/2  1/2  -1   3     -43.01363939       180157.680     0.998
                                                     -0.845     0.000

   7   2p3/2 -3/2  -2   9     -35.61748684       -30276.035    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752581       -10090.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13785354       -53015.054     0.332
   7   2p3/2  1/2  -2   3     -35.61756479        10093.889     0.333
   7   2p1/2  1/2   1   3     -36.13781541        53011.399    -0.332
   7   2p3/2  3/2  -2   2     -35.61760377        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95563874       -25417.248    -1.000
   7   3s1/2  1/2  -1   3      -3.95602402        25417.545     1.000
                                                      0.297    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665476        -3606.352    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677898        -1196.024    -0.339
   7   3p1/2 -1/2   1   5      -2.09848104        -6340.438     0.338
   7   3p3/2  1/2  -2   3      -2.03690372         1208.344     0.328
   7   3p1/2  1/2   1   3      -2.09835584         6328.044    -0.328
   7   3p3/2  3/2  -2   3      -2.03702896         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.551
                                      (S)            -0.554
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000067

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144543     -2312162.854    -0.990
   8   1s1/2  1/2  -1   2    -430.22145950      2312162.389     0.990
                                                     -0.465     0.000

   8   2s1/2 -1/2  -1   7     -48.06433376      -209118.394    -0.998
   8   2s1/2  1/2  -1   3     -48.06718035       209102.550     0.998
                                                    -15.844     0.000

   8   2p3/2 -3/2  -2   9     -40.11934309       -35188.212    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008470       -11694.529    -0.336
   8   2p1/2 -1/2   1   5     -40.75442309       -61916.770     0.335
   8   2p3/2  1/2  -2   3     -40.12082800        11763.745     0.330
   8   2p1/2  1/2   1   3     -40.75369623        61850.271    -0.328
   8   2p3/2  3/2  -2   3     -40.12157302        35185.536     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50028912       -29951.174    -1.000
   8   3s1/2  1/2  -1   3      -4.50696123        29958.074     1.000
                                                      6.899    -0.000

   8   3p3/2 -3/2  -2  14      -2.39261781        -4287.599    -1.000
   8   3p3/2 -1/2  -2   4      -2.39466043        -1339.825    -0.405
   8   3p1/2 -1/2   1   5      -2.47385866        -7659.441     0.405
   8   3p3/2  1/2  -2   4      -2.39681480         1544.169     0.255
   8   3p1/2  1/2   1   4      -2.47169435         7453.537    -0.255
   8   3p3/2  3/2  -2   3      -2.39910152         4289.160     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.369
                                      (S)            -9.410
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000615


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341207781
                  INT       -0.0341207781     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000847052
                  INT       -0.0000847052     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030777
                  INT        0.0000030777     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119611661
                  INT       -0.0119611661     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008050373
                  INT       -0.0008050373     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000379669
                  INT       -0.0000379669     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742204
                  INT        0.0100742204     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018607803
                  INT       -0.0018607803     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000305222
                  INT        0.0000305222     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368667
                  INT        0.0164368667     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016030900
                  INT       -0.0016030900     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058342
                  INT       -0.0000058342     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856588
                  INT       -0.0338856588     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001429052
                  INT       -0.0001429052     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006785
                  INT        0.0000006785     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561824986
                  INT       -0.0561824986     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004734864
                  INT       -0.0004734864     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021533
                  INT        0.0000021533     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559278058
                  INT       -0.0559278058     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001481626
                  INT       -0.0001481626     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000455246
                  INT       -0.0000455246     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451015699
                  INT       -0.0451015699     RAT   1.0000000000
 IT   8  spin     DNS        0.0024211895
                  INT        0.0024211895     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002566885
                  INT       -0.0002566885     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001792
 <SCF>:     TOTDOSEF    27.2942426666  TOTDOSEFX   27.2942426666

 <CHRDNS>:  TOTNOS       9.0000001792  DQ           0.0000001792
 <CHRDNS>:  TOTDOS      27.2942426666  TOTDOSX     27.2942426666


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000018 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086938


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0131  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0205   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0391   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4643   2.6102   -0.3672  -0.0066   0.02010 -0.00012    -0.01 cor    0.62
  f    0.3589   0.0666    0.0042   0.0002  -0.00002  0.00001   -0.00
 sum  20.2696   3.8943   -0.3646  -0.0071   0.02003 -0.00014    -1.29 v+c   -0.67
 E_band         2.23387065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.25 s      2.07
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9424   3.5947   -0.1139  -0.0216   0.00558  0.00031     0.16 cor    2.06
  f    0.3474   0.0633    0.0042   0.0002  -0.00003  0.00001   -0.00
 sum  18.5490   4.9860   -0.1064  -0.0225   0.00556  0.00030    -2.11 v+c   -0.05
 E_band         2.88150798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.90 s      3.22
  p    2.0658   0.7643    0.0044  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1085  -0.0331  -0.00381  0.00028     0.25 cor    3.21
  f    0.3357   0.0605    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  16.1175   6.0630    0.1179  -0.0343  -0.00381  0.00028    -2.66 v+c    0.55
 E_band         3.50840545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0125  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00045 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0129  -0.0010   0.00028 -0.00000     0.50 v+c    0.52
 E_band         1.25934303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0077  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1274  -0.0011  -0.00624  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1390  -0.0019  -0.00648  0.00001    -0.28 v+c   -0.17
 E_band         2.15476858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0036   0.0000  -0.00000 -0.00000     0.23 s     -0.55
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2413   0.0062  -0.00902 -0.00024    -0.09 cor   -0.55
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0062   5.0325    0.2538   0.0056  -0.00926 -0.00024     0.15 v+c   -0.40
 E_band         2.79588128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.29 s     -9.41
  p    1.6037   0.8218    0.0080   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6373   4.6092    0.4786   0.0957   0.02645 -0.00154    -1.00 cor   -9.37
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7458   6.1125    0.4906   0.0974   0.02622 -0.00155     4.27 v+c   -5.10
 E_band         3.44859693 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2942   9.0000             0.0085           -0.00029
 E_band         4.87956737 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347920235655     
 <SCF>:   QEL    21.894349301430069     
 <SCF>:   QEL    22.985997280846327     
 <SCF>:   QEL    24.062954047524276     
 <SCF>:   QEL    13.017558072136138     
 <SCF>:   QEL    21.942440041019420     
 <SCF>:   QEL    23.032468099766863     
 <SCF>:   QEL    24.112544589379546     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.0539D-06     B =  1.6215D-05
     rms-error for type  2:  V =  1.2250D-06     B =  1.6918D-05
     rms-error for type  3:  V =  1.4878D-06     B =  5.9905D-05
     rms-error for type  4:  V =  8.7874D-06     B =  1.3303D-04
     rms-error for type  5:  V =  6.7416D-06     B =  1.5467D-05
     rms-error for type  6:  V =  2.7268D-06     B =  1.6656D-05
     rms-error for type  7:  V =  2.7084D-06     B =  7.9930D-05
     rms-error for type  8:  V =  3.4641D-06     B =  2.2408D-04
     iter. 143     average:  V =  8.7874D-06     B =  2.2408D-04

     execution time for last iteration        13.418 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 143 ERR 0.879E-05 0.224E-03 EF  0.70087 -0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386331     2     2    core     -
          Al     1  13   2  s  1/2      -6.750475     2     4    core     -
          Al     1  13   2  p  1/2      -3.993535
          Al     1  13   2  p  3/2      -3.961215     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126710     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682589
          Ti     2  22   2  p  3/2     -31.259587     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364670     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680984
          Ti     2  22   3  p  3/2      -1.632904     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415242     2     2    core     -
          Al     5  13   2  s  1/2      -6.771733     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982694     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013564     2     4    core     -
          V      7  23   2  p  1/2     -36.137834
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221453     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503625     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472655
          Cr     8  24   3  p  3/2      -2.395860     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633556      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38632741       345271.216     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047926       -23336.124    -1.000
   1   2s1/2  1/2  -1   3      -6.75047039        23336.120     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122015        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121665        -1181.536    -0.333
   1   2p1/2 -1/2   1   5      -3.99353316        -6004.479     0.333
   1   2p3/2  1/2  -2   3      -3.96121316         1180.895     0.333
   1   2p1/2  1/2   1   3      -3.99353666         6005.119    -0.333
   1   2p3/2  3/2  -2   2      -3.96120966         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635935     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635538      1761355.719     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677650      -154129.743    -0.999
   2   2s1/2  1/2  -1   3     -38.12664389       154130.449     0.999
                                                      0.706    -0.000

   2   2p3/2 -3/2  -2  10     -31.25964025       -25846.470    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960482        -8617.324    -0.333
   2   2p1/2 -1/2   1   5     -31.68257173       -45066.458     0.332
   2   2p3/2  1/2  -2   3     -31.25956940         8613.697     0.333
   2   2p1/2  1/2   1   3     -31.68260649        45069.964    -0.332
   2   2p3/2  3/2  -2   2     -31.25953398        25846.589     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36486444       -21218.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36447589        21218.222     1.000
                                                     -0.102     0.000

   2   3p3/2 -3/2  -2  14      -1.63309569        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296693         -995.275    -0.326
   2   3p1/2 -1/2   1   5      -1.68092018        -5179.128     0.326
   2   3p3/2  1/2  -2   3      -1.63283885          981.966     0.340
   2   3p1/2  1/2   1   3      -1.68104845         5192.460    -0.340
   2   3p3/2  3/2  -2   3      -1.63271144         2965.616     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.621
                                      (S)             0.625
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000310

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700952     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02700420      2023733.303     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.98256840      -180156.590    -0.998
   3   2s1/2  1/2  -1   3     -42.98204461       180159.459     0.998
                                                      2.869    -0.000

   3   2p3/2 -3/2  -2   9     -35.58658632       -30275.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644846       -10098.769    -0.332
   3   2p1/2 -1/2   1   5     -36.10660501       -53007.046     0.331
   3   2p3/2  1/2  -2   3     -35.58631067        10085.330     0.333
   3   2p1/2  1/2   1   3     -36.10673996        53019.992    -0.332
   3   2p3/2  3/2  -2   3     -35.58617295        30276.368     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016061       -25386.061    -1.000
   3   3s1/2  1/2  -1   3      -3.92879736        25385.179     1.000
                                                     -0.882     0.000

   3   3p3/2 -3/2  -2  14      -2.01269309        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01224165        -1222.219    -0.314
   3   3p1/2 -1/2   1   5      -2.07322498        -6298.301     0.313
   3   3p3/2  1/2  -2   3      -2.01179681         1178.251     0.352
   3   3p1/2  1/2   1   3      -2.07367113         6342.471    -0.352
   3   3p3/2  3/2  -2   3      -2.01135829         3598.513     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.054
                                      (S)             2.065
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000416

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253640     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20252672      2312159.121     0.990
                                                      0.166    -0.000

   4   2s1/2 -1/2  -1   7     -48.04857099      -209106.159    -0.998
   4   2s1/2  1/2  -1   3     -48.04761286       209111.468     0.998
                                                      5.309    -0.000

   4   2p3/2 -3/2  -2   9     -40.10307801       -35185.996    -0.998
   4   2p3/2 -1/2  -2   3     -40.10282704       -11740.511    -0.332
   4   2p1/2 -1/2   1   5     -40.73617029       -61871.699     0.331
   4   2p3/2  1/2  -2   3     -40.10257627        11717.159     0.334
   4   2p1/2  1/2   1   3     -40.73641556        61894.142    -0.333
   4   2p3/2  3/2  -2   3     -40.10232569        35186.892     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48889893       -29939.899    -1.000
   4   3s1/2  1/2  -1   3      -4.48664407        29937.634     1.000
                                                     -2.265     0.000

   4   3p3/2 -3/2  -2  14      -2.38193573        -4284.359    -1.000
   4   3p3/2 -1/2  -2   4      -2.38119042        -1463.961    -0.307
   4   3p1/2 -1/2   1   5      -2.45718620        -7525.628     0.307
   4   3p3/2  1/2  -2   4      -2.38045951         1394.992     0.358
   4   3p1/2  1/2   1   4      -2.45792038         7595.106    -0.358
   4   3p3/2  3/2  -2   3      -2.37974219         4283.849     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.196
                                      (S)             3.210
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000273

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524110      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524330       345275.721     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173301       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173357        23352.233     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269369        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269379        -1182.490    -0.333
   5   2p1/2 -1/2   1   6      -4.01505170        -6011.271     0.333
   5   2p3/2  1/2  -2   3      -3.98269389         1182.508     0.333
   5   2p1/2  1/2   1   3      -4.01505159         6011.250    -0.333
   5   2p3/2  3/2  -2   2      -3.98269399         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999679     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999186      1761353.565     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295845      -154128.566    -0.999
   6   2s1/2  1/2  -1   2     -38.16294272       154128.628     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556090       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555607        -8615.522    -0.333
   6   2p1/2 -1/2   1   5     -31.71853920       -45066.707     0.332
   6   2p3/2  1/2  -2   3     -31.29555124         8615.026     0.333
   6   2p1/2  1/2   1   3     -31.71854398        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29554641        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337238       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332186        21260.971     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936477        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934696         -992.770    -0.332
   6   3p1/2 -1/2   1   5      -1.70761184        -5201.834     0.332
   6   3p3/2  1/2  -2   3      -1.65932917          990.924     0.334
   6   3p1/2  1/2   1   3      -1.70762957         5203.666    -0.334
   6   3p3/2  3/2  -2   3      -1.65931139         2975.543     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755995     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755690      2023733.660     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01348946      -180158.522    -0.998
   7   2s1/2  1/2  -1   3     -43.01363868       180157.684     0.998
                                                     -0.838     0.000

   7   2p3/2 -3/2  -2   9     -35.61748726       -30276.035    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752589       -10090.104    -0.333
   7   2p1/2 -1/2   1   5     -36.13785330       -53015.038     0.332
   7   2p3/2  1/2  -2   3     -35.61756454        10093.872     0.333
   7   2p1/2  1/2   1   3     -36.13781549        53011.414    -0.332
   7   2p3/2  3/2  -2   2     -35.61760319        30275.892     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95564040       -25417.249    -1.000
   7   3s1/2  1/2  -1   3      -3.95602237        25417.544     1.000
                                                      0.295    -0.000

   7   3p3/2 -3/2  -2  14      -2.03665637        -3606.352    -1.000
   7   3p3/2 -1/2  -2   4      -2.03677954        -1196.077    -0.339
   7   3p1/2 -1/2   1   5      -2.09848050        -6340.386     0.338
   7   3p3/2  1/2  -2   3      -2.03690320         1208.290     0.328
   7   3p1/2  1/2   1   3      -2.09835638         6328.098    -0.328
   7   3p3/2  3/2  -2   3      -2.03702736         3606.427     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.546
                                      (S)            -0.549
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000066

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144584     -2312162.853    -0.990
   8   1s1/2  1/2  -1   2    -430.22145987      2312162.390     0.990
                                                     -0.464     0.000

   8   2s1/2 -1/2  -1   7     -48.06433864      -209118.369    -0.998
   8   2s1/2  1/2  -1   3     -48.06717634       209102.575     0.998
                                                    -15.794     0.000

   8   2p3/2 -3/2  -2   9     -40.11934700       -35188.208    -0.998
   8   2p3/2 -1/2  -2   4     -40.12008630       -11694.636    -0.336
   8   2p1/2 -1/2   1   5     -40.75442238       -61916.668     0.335
   8   2p3/2  1/2  -2   3     -40.12082728        11763.636     0.330
   8   2p1/2  1/2   1   3     -40.75369779        61850.375    -0.329
   8   2p3/2  3/2  -2   3     -40.12156997        35185.540     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.50029977       -29951.186    -1.000
   8   3s1/2  1/2  -1   3      -4.50695104        29958.064     1.000
                                                      6.878    -0.000

   8   3p3/2 -3/2  -2  14      -2.39262815        -4287.602    -1.000
   8   3p3/2 -1/2  -2   4      -2.39466475        -1340.068    -0.405
   8   3p1/2 -1/2   1   5      -2.47385475        -7659.195     0.405
   8   3p3/2  1/2  -2   4      -2.39681243         1543.769     0.255
   8   3p1/2  1/2   1   4      -2.47169716         7453.939    -0.255
   8   3p3/2  3/2  -2   3      -2.39909159         4289.158     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.340
                                      (S)            -9.380
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000613


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341208250
                  INT       -0.0341208250     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000844388
                  INT       -0.0000844388     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030673
                  INT        0.0000030673     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119609374
                  INT       -0.0119609374     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008023148
                  INT       -0.0008023148     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000378562
                  INT       -0.0000378562     RAT   1.0000000000
 IT   3  charge   DNS        0.0100742316
                  INT        0.0100742316     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018544144
                  INT       -0.0018544144     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000304096
                  INT        0.0000304096     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369250
                  INT        0.0164369250     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015977056
                  INT       -0.0015977056     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000057955
                  INT       -0.0000057955     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338856717
                  INT       -0.0338856717     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001424363
                  INT       -0.0001424363     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006739
                  INT        0.0000006739     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561825655
                  INT       -0.0561825655     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004720108
                  INT       -0.0004720108     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000021372
                  INT        0.0000021372     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559279993
                  INT       -0.0559279993     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001481936
                  INT       -0.0001481936     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000453453
                  INT       -0.0000453453     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451024392
                  INT       -0.0451024392     RAT   1.0000000000
 IT   8  spin     DNS        0.0024130134
                  INT        0.0024130134     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002558604
                  INT       -0.0002558604     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993485
 <SCF>:     TOTDOSEF    27.2942182276  TOTDOSEFX   27.2942182276

 <CHRDNS>:  TOTNOS       8.9999993485  DQ          -0.0000006515
 <CHRDNS>:  TOTDOS      27.2942182276  TOTDOSX     27.2942182276


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000065 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086940


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0010  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.3717   1.5323    0.0131  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.3435   0.3159    0.0205   0.0004  -0.00045 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0045   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0390   0.0000  -0.00032 -0.00001    -0.69 v+c   -0.69
 E_band         1.28609245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.26 s      0.63
  p    2.3177   0.6544   -0.0025  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4643   2.6102   -0.3659  -0.0066   0.02003 -0.00012    -0.01 cor    0.62
  f    0.3589   0.0666    0.0042   0.0002  -0.00002  0.00001   -0.00
 sum  20.2696   3.8943   -0.3634  -0.0070   0.01997 -0.00014    -1.29 v+c   -0.67
 E_band         2.23387083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.25 s      2.07
  p    2.1347   0.7211    0.0024  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9424   3.5947   -0.1135  -0.0215   0.00556  0.00031     0.16 cor    2.05
  f    0.3474   0.0633    0.0041   0.0002  -0.00003  0.00001   -0.00
 sum  18.5489   4.9860   -0.1060  -0.0224   0.00555  0.00030    -2.10 v+c   -0.05
 E_band         2.88150801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.89 s      3.21
  p    2.0658   0.7643    0.0043  -0.0009   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5923   4.5968    0.1080  -0.0330  -0.00378  0.00028     0.24 cor    3.20
  f    0.3357   0.0605    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  16.1174   6.0630    0.1174  -0.0341  -0.00378  0.00028    -2.65 v+c    0.54
 E_band         3.50840569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0045   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.3044   1.5378    0.0125  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0043  -0.0007   0.00044 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0129  -0.0010   0.00028 -0.00000     0.50 v+c    0.52
 E_band         1.25934304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0034  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0077  -0.0006  -0.00026  0.00000     0.01 ns    -0.00
  d   10.6708   2.5892    0.1269  -0.0011  -0.00622  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8731   3.9424    0.1384  -0.0019  -0.00646  0.00001    -0.28 v+c   -0.17
 E_band         2.15476857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0035   0.0000  -0.00000 -0.00000     0.22 s     -0.55
  p    1.6112   0.7912    0.0087  -0.0004  -0.00026  0.00000     0.01 ns     0.00
  d   15.8844   3.5849    0.2404   0.0062  -0.00899 -0.00024    -0.09 cor   -0.55
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0061   5.0325    0.2529   0.0056  -0.00923 -0.00024     0.14 v+c   -0.40
 E_band         2.79588121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0036   0.0009  -0.00000 -0.00000     5.27 s     -9.38
  p    1.6037   0.8218    0.0079   0.0009  -0.00024 -0.00001    -0.02 ns     0.04
  d   21.6374   4.6092    0.4770   0.0954   0.02636 -0.00154    -1.00 cor   -9.34
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7459   6.1125    0.4889   0.0970   0.02614 -0.00154     4.26 v+c   -5.08
 E_band         3.44859754 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2942   9.0000             0.0085           -0.00029
 E_band         4.87956753 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347806859147     
 <SCF>:   QEL    21.894349373653842     
 <SCF>:   QEL    22.985997280609475     
 <SCF>:   QEL    24.062954204509378     
 <SCF>:   QEL    13.017558027890026     
 <SCF>:   QEL    21.942440002751852     
 <SCF>:   QEL    23.032468041160644     
 <SCF>:   QEL    24.112544780340475     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  5.7162D-06     B =  1.6662D-05
     rms-error for type  2:  V =  1.3420D-06     B =  1.7767D-05
     rms-error for type  3:  V =  1.4976D-06     B =  5.9578D-05
     rms-error for type  4:  V =  7.1310D-06     B =  1.3337D-04
     rms-error for type  5:  V =  6.4949D-06     B =  1.5083D-05
     rms-error for type  6:  V =  2.8022D-06     B =  1.6020D-05
     rms-error for type  7:  V =  2.8144D-06     B =  8.1327D-05
     rms-error for type  8:  V =  4.2377D-06     B =  2.2308D-04
     iter. 144     average:  V =  7.1310D-06     B =  2.2308D-04

     execution time for last iteration        13.656 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 144 ERR 0.713E-05 0.223E-03 EF  0.70087  0.00000 D  27.294 M   0.0085  -0.0003
     ETOT      -3090.30455603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386330     2     2    core     -
          Al     1  13   2  s  1/2      -6.750474     2     4    core     -
          Al     1  13   2  p  1/2      -3.993534
          Al     1  13   2  p  3/2      -3.961214     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126709     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682588
          Ti     2  22   2  p  3/2     -31.259586     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680983
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027005     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736291
          Cr     4  24   2  p  3/2     -40.102700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415240     2     2    core     -
          Al     5  13   2  s  1/2      -6.771732     2     4    core     -
          Al     5  13   2  p  1/2      -4.015050
          Al     5  13   2  p  3/2      -3.982693     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718540
          Ti     6  22   2  p  3/2     -31.295552     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013563     2     4    core     -
          V      7  23   2  p  1/2     -36.137833
          V      7  23   2  p  3/2     -35.617544     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221454     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065761     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754061
          Cr     8  24   2  p  3/2     -40.120461     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503628     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472657
          Cr     8  24   3  p  3/2      -2.395862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633415      -345271.208    -0.997
   1   1s1/2  1/2  -1   2    -109.38632624       345271.215     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047866       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75047003        23336.119     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96121953        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121612        -1181.527    -0.333
   1   2p1/2 -1/2   1   5      -3.99353272        -6004.487     0.333
   1   2p3/2  1/2  -2   3      -3.96121272         1180.903     0.333
   1   2p1/2  1/2   1   3      -3.99353613         6005.111    -0.333
   1   2p3/2  3/2  -2   2      -3.96120931         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635768     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635375      1761355.718     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677194      -154129.759    -0.999
   2   2s1/2  1/2  -1   3     -38.12664559       154130.431     0.999
                                                      0.672    -0.000

   2   2p3/2 -3/2  -2  10     -31.25963631       -25846.472    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960254        -8617.239    -0.333
   2   2p1/2 -1/2   1   5     -31.68257108       -45066.540     0.332
   2   2p3/2  1/2  -2   3     -31.25956877         8613.782     0.333
   2   2p1/2  1/2   1   3     -31.68260422        45069.882    -0.332
   2   2p3/2  3/2  -2   2     -31.25953500        25846.586     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36485410       -21218.321    -1.000
   2   3s1/2  1/2  -1   3      -3.36448398        21218.224     1.000
                                                     -0.097     0.000

   2   3p3/2 -3/2  -2  14      -1.63308549        -2965.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296285         -994.952    -0.326
   2   3p1/2 -1/2   1   5      -1.68092205        -5179.451     0.326
   2   3p3/2  1/2  -2   3      -1.63284084          982.275     0.340
   2   3p1/2  1/2   1   3      -1.68104424         5192.151    -0.340
   2   3p3/2  3/2  -2   3      -1.63271945         2965.617     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.591
                                      (S)             0.596
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000296

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700748     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02700231      2023733.301     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -42.98255686      -180156.644    -0.998
   3   2s1/2  1/2  -1   3     -42.98205341       180159.401     0.998
                                                      2.757    -0.000

   3   2p3/2 -3/2  -2   9     -35.58657686       -30275.892    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644435       -10098.508    -0.332
   3   2p1/2 -1/2   1   5     -36.10660617       -53007.297     0.331
   3   2p3/2  1/2  -2   3     -35.58631190        10085.590     0.333
   3   2p1/2  1/2   1   3     -36.10673588        53019.741    -0.332
   3   2p3/2  3/2  -2   3     -35.58617952        30276.358     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93013374       -25386.042    -1.000
   3   3s1/2  1/2  -1   3      -3.92882336        25385.195     1.000
                                                     -0.847     0.000

   3   3p3/2 -3/2  -2  14      -2.01266683        -3598.715    -1.000
   3   3p3/2 -1/2  -2   4      -2.01223312        -1221.314    -0.314
   3   3p1/2 -1/2   1   5      -2.07323273        -6299.210     0.314
   3   3p3/2  1/2  -2   3      -2.01180552         1179.050     0.352
   3   3p1/2  1/2   1   3      -2.07366159         6341.667    -0.351
   3   3p3/2  3/2  -2   3      -2.01138376         3598.517     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.975
                                      (S)             1.986
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000400

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253371     -2312158.958    -0.990
   4   1s1/2  1/2  -1   2    -430.20252443      2312159.117     0.990
                                                      0.159    -0.000

   4   2s1/2 -1/2  -1   7     -48.04854653      -209106.283    -0.998
   4   2s1/2  1/2  -1   3     -48.04763383       209111.339     0.998
                                                      5.057    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305832       -35186.017    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281925       -11739.956    -0.332
   4   2p1/2 -1/2   1   5     -40.73617421       -61872.232     0.331
   4   2p3/2  1/2  -2   3     -40.10258036        11717.710     0.334
   4   2p1/2  1/2   1   3     -40.73640786        61893.612    -0.333
   4   2p3/2  3/2  -2   3     -40.10234165        35186.871     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48884529       -29939.842    -1.000
   4   3s1/2  1/2  -1   3      -4.48669698        29937.688     1.000
                                                     -2.154     0.000

   4   3p3/2 -3/2  -2  14      -2.38188364        -4284.346    -1.000
   4   3p3/2 -1/2  -2   4      -2.38117415        -1462.200    -0.309
   4   3p1/2 -1/2   1   5      -2.45720190        -7527.401     0.308
   4   3p3/2  1/2  -2   4      -2.38047771         1396.488     0.357
   4   3p1/2  1/2   1   4      -2.45790143         7593.597    -0.357
   4   3p3/2  3/2  -2   3      -2.37979363         4283.862     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.047
                                      (S)             3.061
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000260

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523904      -345275.712    -0.997
   5   1s1/2  1/2  -1   2    -109.41524106       345275.720     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173179       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173221        23352.232     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269248        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269253        -1182.495    -0.333
   5   2p1/2 -1/2   1   6      -4.01505038        -6011.266     0.333
   5   2p3/2  1/2  -2   5      -3.98269257         1182.504     0.333
   5   2p1/2  1/2   1   3      -4.01505033         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269262         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999500     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999026      1761353.564     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295716      -154128.563    -0.999
   6   2s1/2  1/2  -1   2     -38.16294095       154128.629     0.999
                                                      0.066    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555949       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555456        -8615.527    -0.333
   6   2p1/2 -1/2   1   5     -31.71853759       -45066.702     0.332
   6   2p3/2  1/2  -2   3     -31.29554963         8615.021     0.333
   6   2p1/2  1/2   1   3     -31.71854247        45067.197    -0.332
   6   2p3/2  3/2  -2   2     -31.29554470        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337240       -21260.943    -1.000
   6   3s1/2  1/2  -1   3      -3.39332061        21260.968     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936479        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934661         -992.789    -0.332
   6   3p1/2 -1/2   1   5      -1.70761110        -5201.813     0.332
   6   3p3/2  1/2  -2   3      -1.65932844          990.905     0.334
   6   3p1/2  1/2   1   3      -1.70762921         5203.685    -0.334
   6   3p3/2  3/2  -2   3      -1.65931028         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000091

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755896     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755602      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01349453      -180158.487    -0.998
   7   2s1/2  1/2  -1   3     -43.01363156       180157.717     0.998
                                                     -0.770     0.000

   7   2p3/2 -3/2  -2   9     -35.61749099       -30276.029    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752645       -10090.259    -0.333
   7   2p1/2 -1/2   1   5     -36.13785071       -53014.889     0.332
   7   2p3/2  1/2  -2   3     -35.61756192        10093.718     0.333
   7   2p1/2  1/2   1   3     -36.13781602        53011.563    -0.332
   7   2p3/2  3/2  -2   2     -35.61759740        30275.898     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95565585       -25417.259    -1.000
   7   3s1/2  1/2  -1   3      -3.95600642        25417.531     1.000
                                                      0.272    -0.000

   7   3p3/2 -3/2  -2  14      -2.03667148        -3606.354    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678452        -1196.572    -0.338
   7   3p1/2 -1/2   1   5      -2.09847509        -6339.887     0.338
   7   3p3/2  1/2  -2   3      -2.03689797         1207.778     0.328
   7   3p1/2  1/2   1   3      -2.09836121         6328.613    -0.328
   7   3p3/2  3/2  -2   3      -2.03701185         3606.423     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.500
                                      (S)            -0.503
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000060

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144711     -2312162.842    -0.990
   8   1s1/2  1/2  -1   2    -430.22146067      2312162.394     0.990
                                                     -0.448     0.000

   8   2s1/2 -1/2  -1   7     -48.06438995      -209118.097    -0.998
   8   2s1/2  1/2  -1   3     -48.06713120       209102.839     0.998
                                                    -15.258     0.000

   8   2p3/2 -3/2  -2   9     -40.11938763       -35188.162    -0.998
   8   2p3/2 -1/2  -2   4     -40.12010186       -11695.796    -0.336
   8   2p1/2 -1/2   1   5     -40.75441279       -61915.551     0.335
   8   2p3/2  1/2  -2   3     -40.12081766        11762.451     0.330
   8   2p1/2  1/2   1   3     -40.75371283        61851.512    -0.329
   8   2p3/2  3/2  -2   3     -40.12153504        35185.585     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50041525       -29951.310    -1.000
   8   3s1/2  1/2  -1   3      -4.50684022        29957.956     1.000
                                                      6.646    -0.000

   8   3p3/2 -3/2  -2  14      -2.39274024        -4287.630    -1.000
   8   3p3/2 -1/2  -2   4      -2.39471129        -1342.723    -0.403
   8   3p1/2 -1/2   1   5      -2.47381229        -7656.518     0.402
   8   3p3/2  1/2  -2   4      -2.39678632         1539.454     0.258
   8   3p1/2  1/2   1   4      -2.47172768         7458.283    -0.258
   8   3p3/2  3/2  -2   3      -2.39898372         4289.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -9.020
                                      (S)            -9.059
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000593


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341213259
                  INT       -0.0341213259     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000815833
                  INT       -0.0000815833     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029568
                  INT        0.0000029568     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119586062
                  INT       -0.0119586062     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007725744
                  INT       -0.0007725744     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000366880
                  INT       -0.0000366880     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743671
                  INT        0.0100743671     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017859299
                  INT       -0.0017859299     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000291933
                  INT        0.0000291933     RAT   1.0000000000
 IT   4  charge   DNS        0.0164375350
                  INT        0.0164375350     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015398746
                  INT       -0.0015398746     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000054193
                  INT       -0.0000054193     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338858109
                  INT       -0.0338858109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001373871
                  INT       -0.0001373871     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006297
                  INT        0.0000006297     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561832590
                  INT       -0.0561832590     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004560591
                  INT       -0.0004560591     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019760
                  INT        0.0000019760     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559299899
                  INT       -0.0559299899     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001478255
                  INT       -0.0001478255     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000434768
                  INT       -0.0000434768     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451115960
                  INT       -0.0451115960     RAT   1.0000000000
 IT   8  spin     DNS        0.0023247834
                  INT        0.0023247834     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002469233
                  INT       -0.0002469233     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999896927
 <SCF>:     TOTDOSEF    27.2939634551  TOTDOSEFX   27.2939634551

 <CHRDNS>:  TOTNOS       8.9999896927  DQ          -0.0000103073
 <CHRDNS>:  TOTDOS      27.2939634551  TOTDOSX     27.2939634551


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001031 els.
 E_F CORRECTION      0.00000038
 NEW FERMI ENERGY    0.70086978


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.3717   1.5323    0.0126  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0197   0.0004  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0375   0.0000  -0.00031 -0.00001    -0.66 v+c   -0.66
 E_band         1.28609246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.21 s      0.60
  p    2.3176   0.6544   -0.0025  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4637   2.6102   -0.3524  -0.0063   0.01932 -0.00012    -0.01 cor    0.59
  f    0.3589   0.0666    0.0041   0.0002  -0.00002  0.00001   -0.00
 sum  20.2689   3.8943   -0.3500  -0.0068   0.01926 -0.00013    -1.24 v+c   -0.65
 E_band         2.23387269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.17 s      1.99
  p    2.1347   0.7211    0.0023  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9420   3.5947   -0.1092  -0.0207   0.00541  0.00030     0.15 cor    1.97
  f    0.3474   0.0633    0.0040   0.0002  -0.00003  0.00001   -0.00
 sum  18.5485   4.9860   -0.1021  -0.0216   0.00539  0.00029    -2.03 v+c   -0.05
 E_band         2.88150888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.77 s      3.06
  p    2.0658   0.7643    0.0041  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5921   4.5968    0.1031  -0.0316  -0.00354  0.00027     0.23 cor    3.05
  f    0.3357   0.0605    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  16.1172   6.0630    0.1120  -0.0327  -0.00354  0.00026    -2.54 v+c    0.50
 E_band         3.50840853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.47 s      0.02
  p    1.3044   1.5378    0.0120  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6052   3.0176    0.0123  -0.0009   0.00026 -0.00000     0.48 v+c    0.50
 E_band         1.25934331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6829   0.7343    0.0074  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6706   2.5892    0.1219  -0.0010  -0.00597  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8728   3.9424    0.1329  -0.0019  -0.00620  0.00001    -0.27 v+c   -0.16
 E_band         2.15476814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034   0.0000  -0.00000 -0.00000     0.20 s     -0.50
  p    1.6111   0.7912    0.0083  -0.0004  -0.00025  0.00000     0.01 ns     0.00
  d   15.8841   3.5849    0.2307   0.0058  -0.00864 -0.00022    -0.08 cor   -0.50
  f    0.3105   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0058   5.0325    0.2427   0.0052  -0.00887 -0.00022     0.12 v+c   -0.38
 E_band         2.79588082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.09 s     -9.06
  p    1.6036   0.8218    0.0076   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6381   4.6092    0.4599   0.0921   0.02548 -0.00148    -0.96 cor   -9.02
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7465   6.1125    0.4713   0.0937   0.02526 -0.00149     4.11 v+c   -4.91
 E_band         3.44860477 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2940   9.0000             0.0082           -0.00028
 E_band         4.87956991 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347670150322     
 <SCF>:   QEL    21.894349394923882     
 <SCF>:   QEL    22.985997325618179     
 <SCF>:   QEL    24.062955554195302     
 <SCF>:   QEL    13.017556999945860     
 <SCF>:   QEL    21.942438694161339     
 <SCF>:   QEL    23.032467598482008     
 <SCF>:   QEL    24.112546694253279     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455596

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.9411D-06     B =  2.0983D-05
     rms-error for type  2:  V =  1.6838D-05     B =  2.9418D-05
     rms-error for type  3:  V =  6.8629D-06     B =  5.8913D-05
     rms-error for type  4:  V =  3.7878D-06     B =  1.3605D-04
     rms-error for type  5:  V =  8.3531D-06     B =  1.1877D-05
     rms-error for type  6:  V =  1.0578D-05     B =  1.0161D-05
     rms-error for type  7:  V =  2.9353D-06     B =  9.2472D-05
     rms-error for type  8:  V =  9.4953D-06     B =  2.1231D-04
     iter. 145     average:  V =  1.6838D-05     B =  2.1231D-04

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 145 ERR 0.168E-04 0.212E-03 EF  0.70087  0.00000 D  27.294 M   0.0082  -0.0003
     ETOT      -3090.30455596    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386330     2     2    core     -
          Al     1  13   2  s  1/2      -6.750474     2     4    core     -
          Al     1  13   2  p  1/2      -3.993534
          Al     1  13   2  p  3/2      -3.961214     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027003     2     2    core     -
          V      3  23   2  s  1/2     -42.982304     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929478     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202528     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048089     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736290
          Cr     4  24   2  p  3/2     -40.102699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415240     2     2    core     -
          Al     5  13   2  s  1/2      -6.771732     2     4    core     -
          Al     5  13   2  p  1/2      -4.015050
          Al     5  13   2  p  3/2      -3.982692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718540
          Ti     6  22   2  p  3/2     -31.295552     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393346     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659337     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013563     2     4    core     -
          V      7  23   2  p  1/2     -36.137833
          V      7  23   2  p  3/2     -35.617544     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065760     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754061
          Cr     8  24   2  p  3/2     -40.120461     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503628     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472657
          Cr     8  24   3  p  3/2      -2.395863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633374      -345271.208    -0.997
   1   1s1/2  1/2  -1   2    -109.38632590       345271.215     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047856       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75047000        23336.119     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96121938        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121601        -1181.525    -0.333
   1   2p1/2 -1/2   1   5      -3.99353264        -6004.489     0.333
   1   2p3/2  1/2  -2   3      -3.96121263         1180.905     0.333
   1   2p1/2  1/2   1   3      -3.99353601         6005.108    -0.333
   1   2p3/2  3/2  -2   2      -3.96120926         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635657     -1761355.697    -0.992
   2   1s1/2  1/2  -1   2    -355.61635265      1761355.718     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.12677016      -154129.765    -0.999
   2   2s1/2  1/2  -1   3     -38.12664611       154130.424     0.999
                                                      0.659    -0.000

   2   2p3/2 -3/2  -2  10     -31.25963472       -25846.473    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960155        -8617.208    -0.333
   2   2p1/2 -1/2   1   5     -31.68257069       -45066.570     0.332
   2   2p3/2  1/2  -2   3     -31.25956839         8613.813     0.333
   2   2p1/2  1/2   1   3     -31.68260323        45069.852    -0.332
   2   2p3/2  3/2  -2   2     -31.25953523        25846.585     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36485035       -21218.320    -1.000
   2   3s1/2  1/2  -1   3      -3.36448704        21218.225     1.000
                                                     -0.095     0.000

   2   3p3/2 -3/2  -2  14      -1.63308178        -2965.642    -1.000
   2   3p3/2 -1/2  -2   4      -1.63296142         -994.833    -0.327
   2   3p1/2 -1/2   1   5      -1.68092282        -5179.570     0.326
   2   3p3/2  1/2  -2   3      -1.63284165          982.389     0.340
   2   3p1/2  1/2   1   3      -1.68104276         5192.037    -0.340
   2   3p3/2  3/2  -2   3      -1.63272248         2965.617     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.580
                                      (S)             0.584
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000290

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700585     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02700072      2023733.299     0.991
                                                      0.075    -0.000

   3   2s1/2 -1/2  -1   7     -42.98255244      -180156.662    -0.998
   3   2s1/2  1/2  -1   3     -42.98205608       180159.380     0.998
                                                      2.718    -0.000

   3   2p3/2 -3/2  -2   9     -35.58657311       -30275.895    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644246       -10098.416    -0.332
   3   2p1/2 -1/2   1   5     -36.10660611       -53007.384     0.331
   3   2p3/2  1/2  -2   3     -35.58631187        10085.681     0.333
   3   2p1/2  1/2   1   3     -36.10673401        53019.654    -0.332
   3   2p3/2  3/2  -2   3     -35.58618135        30276.355     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93012433       -25386.035    -1.000
   3   3s1/2  1/2  -1   3      -3.92883238        25385.200     1.000
                                                     -0.835     0.000

   3   3p3/2 -3/2  -2  14      -2.01265764        -3598.713    -1.000
   3   3p3/2 -1/2  -2   4      -2.01223011        -1220.999    -0.315
   3   3p1/2 -1/2   1   5      -2.07323539        -6299.526     0.315
   3   3p3/2  1/2  -2   3      -2.01180851         1179.329     0.351
   3   3p1/2  1/2   1   3      -2.07365823         6341.386    -0.351
   3   3p3/2  3/2  -2   3      -2.01139260         3598.518     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.947
                                      (S)             1.958
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000395

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253214     -2312158.959    -0.990
   4   1s1/2  1/2  -1   2    -430.20252297      2312159.115     0.990
                                                      0.156    -0.000

   4   2s1/2 -1/2  -1   7     -48.04853958      -209106.314    -0.998
   4   2s1/2  1/2  -1   3     -48.04763882       209111.305     0.998
                                                      4.991    -0.000

   4   2p3/2 -3/2  -2   9     -40.10305259       -35186.022    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281665       -11739.810    -0.332
   4   2p1/2 -1/2   1   5     -40.73617468       -61872.372     0.331
   4   2p3/2  1/2  -2   3     -40.10258089        11717.855     0.334
   4   2p1/2  1/2   1   3     -40.73640527        61893.472    -0.333
   4   2p3/2  3/2  -2   3     -40.10234529        35186.865     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.48883110       -29939.826    -1.000
   4   3s1/2  1/2  -1   3      -4.48671085        29937.700     1.000
                                                     -2.125     0.000

   4   3p3/2 -3/2  -2  14      -2.38186987        -4284.343    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116981        -1461.737    -0.309
   4   3p1/2 -1/2   1   5      -2.45720599        -7527.867     0.309
   4   3p3/2  1/2  -2   4      -2.38048245         1396.883     0.357
   4   3p1/2  1/2   1   4      -2.45789641         7593.198    -0.357
   4   3p3/2  3/2  -2   3      -2.37980714         4283.864     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.008
                                      (S)             3.022
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000257

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523879      -345275.712    -0.997
   5   1s1/2  1/2  -1   2    -109.41524076       345275.720     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173175       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173214        23352.232     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269241        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269244        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505029        -6011.265     0.333
   5   2p3/2  1/2  -2   5      -3.98269248         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505024         6011.256    -0.333
   5   2p3/2  3/2  -2   1      -3.98269251         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999508     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999040      1761353.565     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295683      -154128.564    -0.999
   6   2s1/2  1/2  -1   2     -38.16294048       154128.630     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555919       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555423        -8615.528    -0.333
   6   2p1/2 -1/2   1   5     -31.71853723       -45066.701     0.332
   6   2p3/2  1/2  -2   3     -31.29554927         8615.020     0.333
   6   2p1/2  1/2   1   3     -31.71854214        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29554431        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337235       -21260.942    -1.000
   6   3s1/2  1/2  -1   3      -3.39332018        21260.967     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936476        -2975.530    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934646         -992.795    -0.332
   6   3p1/2 -1/2   1   5      -1.70761084        -5201.807     0.332
   6   3p3/2  1/2  -2   3      -1.65932818          990.899     0.334
   6   3p1/2  1/2   1   3      -1.70762906         5203.690    -0.334
   6   3p3/2  3/2  -2   3      -1.65930991         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.113
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000091

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755945     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755654      2023733.662     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01349545      -180158.483    -0.998
   7   2s1/2  1/2  -1   3     -43.01363055       180157.723     0.998
                                                     -0.760     0.000

   7   2p3/2 -3/2  -2   9     -35.61749176       -30276.028    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752672       -10090.284    -0.333
   7   2p1/2 -1/2   1   5     -36.13785048       -53014.866     0.332
   7   2p3/2  1/2  -2   3     -35.61756169        10093.693     0.333
   7   2p1/2  1/2   1   3     -36.13781628        53011.587    -0.332
   7   2p3/2  3/2  -2   2     -35.61759666        30275.899     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95565821       -25417.260    -1.000
   7   3s1/2  1/2  -1   3      -3.95600382        25417.528     1.000
                                                      0.268    -0.000

   7   3p3/2 -3/2  -2  14      -2.03667381        -3606.355    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678525        -1196.650    -0.338
   7   3p1/2 -1/2   1   5      -2.09847418        -6339.808     0.338
   7   3p3/2  1/2  -2   3      -2.03689709         1207.697     0.328
   7   3p1/2  1/2   1   3      -2.09836192         6328.694    -0.328
   7   3p3/2  3/2  -2   3      -2.03700935         3606.423     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.493
                                      (S)            -0.495
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000059

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144468     -2312162.837    -0.990
   8   1s1/2  1/2  -1   2    -430.22145808      2312162.394     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06440488      -209118.007    -0.998
   8   2s1/2  1/2  -1   3     -48.06711539       209102.920     0.998
                                                    -15.087     0.000

   8   2p3/2 -3/2  -2   9     -40.11939899       -35188.146    -0.998
   8   2p3/2 -1/2  -2   4     -40.12010523       -11696.166    -0.336
   8   2p1/2 -1/2   1   5     -40.75440813       -61915.194     0.335
   8   2p3/2  1/2  -2   3     -40.12081300        11762.074     0.330
   8   2p1/2  1/2   1   3     -40.75371602        61851.873    -0.329
   8   2p3/2  3/2  -2   3     -40.12152233        35185.598     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.50045197       -29951.347    -1.000
   8   3s1/2  1/2  -1   3      -4.50680486        29957.919     1.000
                                                      6.572    -0.000

   8   3p3/2 -3/2  -2  14      -2.39277589        -4287.638    -1.000
   8   3p3/2 -1/2  -2   4      -2.39472600        -1343.574    -0.402
   8   3p1/2 -1/2   1   5      -2.47379875        -7655.659     0.402
   8   3p3/2  1/2  -2   4      -2.39677788         1538.086     0.259
   8   3p1/2  1/2   1   4      -2.47173741         7459.660    -0.259
   8   3p3/2  3/2  -2   3      -2.39894931         4289.125     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.919
                                      (S)            -8.958
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000586


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341216150
                  INT       -0.0341216150     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000807098
                  INT       -0.0000807098     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029239
                  INT        0.0000029239     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119573457
                  INT       -0.0119573457     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007629447
                  INT       -0.0007629447     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000363517
                  INT       -0.0000363517     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743539
                  INT        0.0100743539     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017648302
                  INT       -0.0017648302     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000288127
                  INT        0.0000288127     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371873
                  INT        0.0164371873     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015221441
                  INT       -0.0015221441     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000053507
                  INT       -0.0000053507     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338859352
                  INT       -0.0338859352     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001358255
                  INT       -0.0001358255     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006211
                  INT        0.0000006211     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561837938
                  INT       -0.0561837938     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004510436
                  INT       -0.0004510436     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019383
                  INT        0.0000019383     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559310811
                  INT       -0.0559310811     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001468848
                  INT       -0.0001468848     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000429725
                  INT       -0.0000429725     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451150113
                  INT       -0.0451150113     RAT   1.0000000000
 IT   8  spin     DNS        0.0022973093
                  INT        0.0022973093     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002441433
                  INT       -0.0002441433     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999967321
 <SCF>:     TOTDOSEF    27.2937598618  TOTDOSEFX   27.2937598618

 <CHRDNS>:  TOTNOS       8.9999967321  DQ          -0.0000032679
 <CHRDNS>:  TOTDOS      27.2937598618  TOTDOSX     27.2937598618


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000327 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70086990


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.3717   1.5323    0.0124  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0195   0.0004  -0.00043 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0043   0.0003  -0.00007  0.00001   -0.00
 sum   3.1744   2.9603    0.0371   0.0000  -0.00031 -0.00001    -0.65 v+c   -0.65
 E_band         1.28609239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.19 s      0.58
  p    2.3176   0.6544   -0.0025  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4634   2.6102   -0.3483  -0.0063   0.01910 -0.00012    -0.01 cor    0.58
  f    0.3589   0.0666    0.0040   0.0002  -0.00002  0.00001   -0.00
 sum  20.2686   3.8944   -0.3460  -0.0067   0.01904 -0.00013    -1.22 v+c   -0.64
 E_band         2.23387376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0009  -0.0004  -0.00000  0.00000    -2.14 s      1.96
  p    2.1346   0.7211    0.0022  -0.0007   0.00001 -0.00002    -0.01 ns    -0.01
  d   15.9417   3.5947   -0.1081  -0.0205   0.00536  0.00029     0.15 cor    1.95
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5482   4.9860   -0.1011  -0.0213   0.00534  0.00028    -2.00 v+c   -0.05
 E_band         2.88150942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.74 s      3.02
  p    2.0657   0.7643    0.0040  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5919   4.5968    0.1018  -0.0312  -0.00348  0.00027     0.23 cor    3.01
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1169   6.0630    0.1106  -0.0322  -0.00348  0.00026    -2.51 v+c    0.50
 E_band         3.50840962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0043   0.0001  -0.00000 -0.00000     0.46 s      0.02
  p    1.3044   1.5378    0.0119  -0.0002  -0.00018  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00042 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0122  -0.0009   0.00026 -0.00000     0.47 v+c    0.49
 E_band         1.25934344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0033  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6828   0.7343    0.0073  -0.0006  -0.00025  0.00000     0.01 ns    -0.00
  d   10.6705   2.5892    0.1203  -0.0010  -0.00590  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8727   3.9424    0.1312  -0.0019  -0.00613  0.00001    -0.27 v+c   -0.16
 E_band         2.15476807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0034   0.0000  -0.00000 -0.00000     0.19 s     -0.50
  p    1.6111   0.7912    0.0082  -0.0004  -0.00025  0.00000     0.01 ns     0.00
  d   15.8840   3.5849    0.2279   0.0057  -0.00854 -0.00022    -0.08 cor   -0.49
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0057   5.0325    0.2397   0.0051  -0.00877 -0.00022     0.12 v+c   -0.38
 E_band         2.79588064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0035   0.0009  -0.00000 -0.00000     5.03 s     -8.96
  p    1.6036   0.8218    0.0075   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6384   4.6092    0.4546   0.0911   0.02519 -0.00147    -0.95 cor   -8.92
  f    0.2980   0.0633    0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7468   6.1125    0.4659   0.0926   0.02497 -0.00147     4.06 v+c   -4.86
 E_band         3.44860610 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2938   9.0000             0.0081           -0.00028
 E_band         4.87957056 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960347450016469     
 <SCF>:   QEL    21.894350186780684     
 <SCF>:   QEL    22.985997828713277     
 <SCF>:   QEL    24.062956758813495     
 <SCF>:   QEL    13.017556949242028     
 <SCF>:   QEL    21.942438575912849     
 <SCF>:   QEL    23.032467533974199     
 <SCF>:   QEL    24.112545403821571     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455594

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.4959D-06     B =  2.1727D-05
     rms-error for type  2:  V =  1.5229D-05     B =  3.5999D-05
     rms-error for type  3:  V =  5.0335D-06     B =  6.1864D-05
     rms-error for type  4:  V =  1.4296D-05     B =  1.3539D-04
     rms-error for type  5:  V =  6.8324D-06     B =  1.1631D-05
     rms-error for type  6:  V =  6.1150D-06     B =  9.2183D-06
     rms-error for type  7:  V =  9.0471D-06     B =  9.1417D-05
     rms-error for type  8:  V =  1.6804D-05     B =  2.0905D-04
     iter. 146     average:  V =  1.6804D-05     B =  2.0905D-04

     execution time for last iteration        13.554 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 146 ERR 0.168E-04 0.209E-03 EF  0.70087  0.00000 D  27.294 M   0.0081  -0.0003
     ETOT      -3090.30455594    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386329     2     2    core     -
          Al     1  13   2  s  1/2      -6.750474     2     4    core     -
          Al     1  13   2  p  1/2      -3.993534
          Al     1  13   2  p  3/2      -3.961214     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364668     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027003     2     2    core     -
          V      3  23   2  s  1/2     -42.982304     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929478     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202527     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048089     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736289
          Cr     4  24   2  p  3/2     -40.102699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415239     2     2    core     -
          Al     5  13   2  s  1/2      -6.771732     2     4    core     -
          Al     5  13   2  p  1/2      -4.015050
          Al     5  13   2  p  3/2      -3.982692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718540
          Ti     6  22   2  p  3/2     -31.295552     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393346     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659337     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013563     2     4    core     -
          V      7  23   2  p  1/2     -36.137833
          V      7  23   2  p  3/2     -35.617544     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221452     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065762     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754062
          Cr     8  24   2  p  3/2     -40.120462     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503630     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472658
          Cr     8  24   3  p  3/2      -2.395864     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633306      -345271.208    -0.997
   1   1s1/2  1/2  -1   2    -109.38632533       345271.214     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047818       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75046973        23336.119     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96121900        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121566        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99353233        -6004.493     0.333
   1   2p3/2  1/2  -2   3      -3.96121233         1180.909     0.333
   1   2p1/2  1/2   1   3      -3.99353567         6005.104    -0.333
   1   2p3/2  3/2  -2   2      -3.96120900         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635595     -1761355.697    -0.992
   2   1s1/2  1/2  -1   2    -355.61635206      1761355.718     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.12676803      -154129.773    -0.999
   2   2s1/2  1/2  -1   3     -38.12664704       154130.416     0.999
                                                      0.643    -0.000

   2   2p3/2 -3/2  -2  10     -31.25963291       -25846.475    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960055        -8617.166    -0.333
   2   2p1/2 -1/2   1   5     -31.68257048       -45066.609     0.332
   2   2p3/2  1/2  -2   3     -31.25956819         8613.854     0.333
   2   2p1/2  1/2   1   3     -31.68260223        45069.812    -0.332
   2   2p3/2  3/2  -2   2     -31.25953584        25846.584     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36484538       -21218.319    -1.000
   2   3s1/2  1/2  -1   3      -3.36449109        21218.226     1.000
                                                     -0.093     0.000

   2   3p3/2 -3/2  -2  14      -1.63307688        -2965.642    -1.000
   2   3p3/2 -1/2  -2   4      -1.63295951         -994.675    -0.327
   2   3p1/2 -1/2   1   5      -1.68092383        -5179.728     0.327
   2   3p3/2  1/2  -2   3      -1.63284271          982.540     0.340
   2   3p1/2  1/2   1   3      -1.68104079         5191.885    -0.340
   2   3p3/2  3/2  -2   3      -1.63272648         2965.617     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.565
                                      (S)             0.570
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000283

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700552     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02700046      2023733.299     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98254735      -180156.688    -0.998
   3   2s1/2  1/2  -1   3     -42.98206067       180159.353     0.998
                                                      2.665    -0.000

   3   2p3/2 -3/2  -2   9     -35.58656904       -30275.899    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644094       -10098.292    -0.332
   3   2p1/2 -1/2   1   5     -36.10660710       -53007.503     0.331
   3   2p3/2  1/2  -2   3     -35.58631289        10085.805     0.333
   3   2p1/2  1/2   1   3     -36.10673250        53019.534    -0.332
   3   2p3/2  3/2  -2   3     -35.58618491        30276.350     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93011168       -25386.026    -1.000
   3   3s1/2  1/2  -1   3      -3.92884492        25385.208     1.000
                                                     -0.818     0.000

   3   3p3/2 -3/2  -2  14      -2.01264527        -3598.711    -1.000
   3   3p3/2 -1/2  -2   4      -2.01222618        -1220.569    -0.315
   3   3p1/2 -1/2   1   5      -2.07323924        -6299.958     0.315
   3   3p3/2  1/2  -2   3      -2.01181279         1179.711     0.351
   3   3p1/2  1/2   1   3      -2.07365384         6341.002    -0.351
   3   3p3/2  3/2  -2   3      -2.01140487         3598.520     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.909
                                      (S)             1.920
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000387

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253162     -2312158.960    -0.990
   4   1s1/2  1/2  -1   2    -430.20252263      2312159.113     0.990
                                                      0.153    -0.000

   4   2s1/2 -1/2  -1   7     -48.04852933      -209106.369    -0.998
   4   2s1/2  1/2  -1   3     -48.04764851       209111.249     0.998
                                                      4.880    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304446       -35186.032    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281374       -11739.566    -0.332
   4   2p1/2 -1/2   1   5     -40.73617691       -61872.606     0.331
   4   2p3/2  1/2  -2   3     -40.10258319        11718.097     0.334
   4   2p1/2  1/2   1   3     -40.73640240        61893.239    -0.333
   4   2p3/2  3/2  -2   3     -40.10235280        35186.855     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48880776       -29939.801    -1.000
   4   3s1/2  1/2  -1   3      -4.48673424        29937.725     1.000
                                                     -2.077     0.000

   4   3p3/2 -3/2  -2  14      -2.38184720        -4284.337    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116282        -1460.967    -0.309
   4   3p1/2 -1/2   1   5      -2.45721308        -7528.642     0.309
   4   3p3/2  1/2  -2   4      -2.38049058         1397.542     0.356
   4   3p1/2  1/2   1   4      -2.45788830         7592.534    -0.356
   4   3p3/2  3/2  -2   3      -2.37982987         4283.870     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.943
                                      (S)             2.956
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000252

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523836      -345275.711    -0.997
   5   1s1/2  1/2  -1   2    -109.41524026       345275.719     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173153       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173187        23352.232     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269221        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269222        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505004        -6011.263     0.333
   5   2p3/2  1/2  -2   5      -3.98269224         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505002         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269225         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999485     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999025      1761353.564     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295685      -154128.562    -0.999
   6   2s1/2  1/2  -1   2     -38.16294029       154128.631     0.999
                                                      0.068    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555916       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555415        -8615.531    -0.333
   6   2p1/2 -1/2   1   5     -31.71853711       -45066.699     0.332
   6   2p3/2  1/2  -2   3     -31.29554915         8615.018     0.333
   6   2p1/2  1/2   1   3     -31.71854206        45067.201    -0.332
   6   2p3/2  3/2  -2   2     -31.29554415        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337267       -21260.943    -1.000
   6   3s1/2  1/2  -1   3      -3.39331993        21260.967     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936505        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934658         -992.804    -0.332
   6   3p1/2 -1/2   1   5      -1.70761079        -5201.797     0.332
   6   3p3/2  1/2  -2   3      -1.65932813          990.890     0.334
   6   3p1/2  1/2   1   3      -1.70762919         5203.699    -0.334
   6   3p3/2  3/2  -2   3      -1.65930969         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.113
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755944     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05755658      2023733.662     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01349786      -180158.469    -0.998
   7   2s1/2  1/2  -1   3     -43.01362819       180157.736     0.998
                                                     -0.733     0.000

   7   2p3/2 -3/2  -2   9     -35.61749363       -30276.026    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752736       -10090.344    -0.333
   7   2p1/2 -1/2   1   5     -36.13784990       -53014.808     0.332
   7   2p3/2  1/2  -2   3     -35.61756109        10093.633     0.333
   7   2p1/2  1/2   1   3     -36.13781691        53011.645    -0.332
   7   2p3/2  3/2  -2   2     -35.61759482        30275.901     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95566447       -25417.264    -1.000
   7   3s1/2  1/2  -1   3      -3.95599781        25417.524     1.000
                                                      0.259    -0.000

   7   3p3/2 -3/2  -2  14      -2.03667991        -3606.356    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678739        -1196.844    -0.338
   7   3p1/2 -1/2   1   5      -2.09847228        -6339.613     0.338
   7   3p3/2  1/2  -2   3      -2.03689525         1207.497     0.329
   7   3p1/2  1/2   1   3      -2.09836401         6328.895    -0.328
   7   3p3/2  3/2  -2   3      -2.03700349         3606.422     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.475
                                      (S)            -0.477
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000056

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144568     -2312162.832    -0.990
   8   1s1/2  1/2  -1   2    -430.22145886      2312162.397     0.990
                                                     -0.436     0.000

   8   2s1/2 -1/2  -1   7     -48.06442873      -209117.881    -0.998
   8   2s1/2  1/2  -1   3     -48.06709446       209103.044     0.998
                                                    -14.837     0.000

   8   2p3/2 -3/2  -2   9     -40.11941793       -35188.125    -0.998
   8   2p3/2 -1/2  -2   4     -40.12011252       -11696.705    -0.336
   8   2p1/2 -1/2   1   5     -40.75440375       -61914.676     0.334
   8   2p3/2  1/2  -2   3     -40.12080860        11761.524     0.330
   8   2p1/2  1/2   1   3     -40.75372307        61852.401    -0.329
   8   2p3/2  3/2  -2   3     -40.12150618        35185.619     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.50050561       -29951.404    -1.000
   8   3s1/2  1/2  -1   3      -4.50675343        29957.869     1.000
                                                      6.464    -0.000

   8   3p3/2 -3/2  -2  14      -2.39282798        -4287.651    -1.000
   8   3p3/2 -1/2  -2   4      -2.39474754        -1344.820    -0.401
   8   3p1/2 -1/2   1   5      -2.47377921        -7654.402     0.401
   8   3p3/2  1/2  -2   4      -2.39676566         1536.097     0.260
   8   3p1/2  1/2   1   4      -2.47175178         7461.663    -0.260
   8   3p3/2  3/2  -2   3      -2.39889927         4289.113     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.771
                                      (S)            -8.809
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000576


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341219062
                  INT       -0.0341219062     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000793940
                  INT       -0.0000793940     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028736
                  INT        0.0000028736     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119560450
                  INT       -0.0119560450     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007490726
                  INT       -0.0007490726     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000358239
                  INT       -0.0000358239     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743463
                  INT        0.0100743463     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017333709
                  INT       -0.0017333709     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000282524
                  INT        0.0000282524     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371324
                  INT        0.0164371324     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014955930
                  INT       -0.0014955930     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000052001
                  INT       -0.0000052001     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338860402
                  INT       -0.0338860402     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001334994
                  INT       -0.0001334994     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000006031
                  INT        0.0000006031     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561843017
                  INT       -0.0561843017     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004436513
                  INT       -0.0004436513     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018699
                  INT        0.0000018699     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559322485
                  INT       -0.0559322485     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001463029
                  INT       -0.0001463029     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000421468
                  INT       -0.0000421468     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451193651
                  INT       -0.0451193651     RAT   1.0000000000
 IT   8  spin     DNS        0.0022566796
                  INT        0.0022566796     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002400214
                  INT       -0.0002400214     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981633
 <SCF>:     TOTDOSEF    27.2935899465  TOTDOSEFX   27.2935899465

 <CHRDNS>:  TOTNOS       8.9999981633  DQ          -0.0000018367
 <CHRDNS>:  TOTDOS      27.2935899465  TOTDOSX     27.2935899465


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000184 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.70086997


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3716   1.5323    0.0122  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0191   0.0004  -0.00043 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1743   2.9603    0.0364   0.0000  -0.00031 -0.00001    -0.64 v+c   -0.64
 E_band         1.28609196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.17 s      0.57
  p    2.3175   0.6544   -0.0025  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4631   2.6102   -0.3422  -0.0061   0.01878 -0.00012    -0.01 cor    0.57
  f    0.3589   0.0666    0.0039   0.0002  -0.00002  0.00001   -0.00
 sum  20.2682   3.8943   -0.3399  -0.0065   0.01872 -0.00013    -1.20 v+c   -0.63
 E_band         2.23387374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0008  -0.0004  -0.00000  0.00000    -2.10 s      1.92
  p    2.1346   0.7211    0.0021  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9414   3.5947   -0.1062  -0.0201   0.00529  0.00029     0.15 cor    1.91
  f    0.3474   0.0633    0.0039   0.0002  -0.00003  0.00001   -0.00
 sum  18.5479   4.9860   -0.0994  -0.0209   0.00527  0.00028    -1.96 v+c   -0.06
 E_band         2.88150911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.68 s      2.96
  p    2.0657   0.7643    0.0039  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5917   4.5968    0.0996  -0.0305  -0.00338  0.00026     0.23 cor    2.94
  f    0.3357   0.0605    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  16.1167   6.0630    0.1082  -0.0316  -0.00338  0.00025    -2.46 v+c    0.48
 E_band         3.50841027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0042   0.0001  -0.00000 -0.00000     0.45 s      0.02
  p    1.3043   1.5378    0.0117  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7617   0.3788   -0.0041  -0.0007   0.00041 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0119  -0.0009   0.00025 -0.00000     0.46 v+c    0.48
 E_band         1.25934336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0032  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    1.6828   0.7343    0.0071  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6704   2.5892    0.1180  -0.0010  -0.00579  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  12.8726   3.9424    0.1287  -0.0019  -0.00601  0.00001    -0.27 v+c   -0.16
 E_band         2.15476787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0033   0.0000  -0.00000 -0.00000     0.18 s     -0.48
  p    1.6111   0.7912    0.0080  -0.0004  -0.00024  0.00000     0.01 ns     0.00
  d   15.8839   3.5849    0.2235   0.0055  -0.00838 -0.00022    -0.08 cor   -0.47
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0056   5.0325    0.2351   0.0049  -0.00861 -0.00022     0.11 v+c   -0.37
 E_band         2.79588009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0034   0.0008  -0.00000 -0.00000     4.95 s     -8.81
  p    1.6036   0.8218    0.0073   0.0008  -0.00023 -0.00001    -0.02 ns     0.04
  d   21.6387   4.6092    0.4467   0.0896   0.02477 -0.00144    -0.94 cor   -8.77
  f    0.2980   0.0633    0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.7471   6.1125    0.4577   0.0911   0.02456 -0.00145     3.99 v+c   -4.78
 E_band         3.44860950 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2936   9.0000             0.0080           -0.00027
 E_band         4.87957099 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960346699343368     
 <SCF>:   QEL    21.894349348008404     
 <SCF>:   QEL    22.985997371364260     
 <SCF>:   QEL    24.062957310376131     
 <SCF>:   QEL    13.017556726610774     
 <SCF>:   QEL    21.942438411043742     
 <SCF>:   QEL    23.032467155302111     
 <SCF>:   QEL    24.112547754561014     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.1549D-05     B =  2.3759D-05
     rms-error for type  2:  V =  2.6295D-05     B =  4.2930D-05
     rms-error for type  3:  V =  8.0617D-06     B =  6.2905D-05
     rms-error for type  4:  V =  2.3381D-05     B =  1.3560D-04
     rms-error for type  5:  V =  1.0843D-05     B =  1.0413D-05
     rms-error for type  6:  V =  1.0414D-05     B =  8.4198D-06
     rms-error for type  7:  V =  3.1461D-06     B =  9.4650D-05
     rms-error for type  8:  V =  7.6215D-06     B =  2.0454D-04
     iter. 147     average:  V =  2.6295D-05     B =  2.0454D-04

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 147 ERR 0.263E-04 0.205E-03 EF  0.70087  0.00000 D  27.294 M   0.0080  -0.0003
     ETOT      -3090.30455591    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386330     2     2    core     -
          Al     1  13   2  s  1/2      -6.750474     2     4    core     -
          Al     1  13   2  p  1/2      -3.993534
          Al     1  13   2  p  3/2      -3.961214     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364668     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027004     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073441
          V      3  23   3  p  3/2      -2.012025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202528     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736290
          Cr     4  24   2  p  3/2     -40.102699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487771     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457539
          Cr     4  24   3  p  3/2      -2.380839     6    18    core     -

          Al     5  13   1  s  1/2    -109.415240     2     2    core     -
          Al     5  13   2  s  1/2      -6.771732     2     4    core     -
          Al     5  13   2  p  1/2      -4.015050
          Al     5  13   2  p  3/2      -3.982693     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718540
          Ti     6  22   2  p  3/2     -31.295552     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393347     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707620
          Ti     6  22   3  p  3/2      -1.659338     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013563     2     4    core     -
          V      7  23   2  p  1/2     -36.137834
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955831     2    12    core     -
          V      7  23   3  p  1/2      -2.098418
          V      7  23   3  p  3/2      -2.036842     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221454     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065763     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754063
          Cr     8  24   2  p  3/2     -40.120463     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503630     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472659
          Cr     8  24   3  p  3/2      -2.395864     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633337      -345271.208    -0.997
   1   1s1/2  1/2  -1   2    -109.38632567       345271.214     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047836       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75046995        23336.119     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96121919        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121587        -1181.520    -0.333
   1   2p1/2 -1/2   1   5      -3.99353256        -6004.494     0.333
   1   2p3/2  1/2  -2   3      -3.96121255         1180.911     0.333
   1   2p1/2  1/2   1   3      -3.99353588         6005.103    -0.333
   1   2p3/2  3/2  -2   2      -3.96120923         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635626     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61635238      1761355.718     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.12676796      -154129.775    -0.999
   2   2s1/2  1/2  -1   3     -38.12664749       154130.414     0.999
                                                      0.640    -0.000

   2   2p3/2 -3/2  -2  10     -31.25963291       -25846.475    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960069        -8617.159    -0.333
   2   2p1/2 -1/2   1   5     -31.68257076       -45066.617     0.332
   2   2p3/2  1/2  -2   3     -31.25956847         8613.861     0.333
   2   2p1/2  1/2   1   3     -31.68260237        45069.805    -0.332
   2   2p3/2  3/2  -2   2     -31.25953626        25846.583     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36484468       -21218.319    -1.000
   2   3s1/2  1/2  -1   3      -3.36449191        21218.226     1.000
                                                     -0.093     0.000

   2   3p3/2 -3/2  -2  14      -1.63307618        -2965.642    -1.000
   2   3p3/2 -1/2  -2   4      -1.63295932         -994.649    -0.327
   2   3p1/2 -1/2   1   5      -1.68092412        -5179.755     0.327
   2   3p3/2  1/2  -2   3      -1.63284302          982.565     0.340
   2   3p1/2  1/2   1   3      -1.68104059         5191.860    -0.340
   2   3p3/2  3/2  -2   3      -1.63272728         2965.618     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.563
                                      (S)             0.567
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000282

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700625     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02700121      2023733.299     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98254671      -180156.695    -0.998
   3   2s1/2  1/2  -1   3     -42.98206238       180159.347     0.998
                                                      2.652    -0.000

   3   2p3/2 -3/2  -2   9     -35.58656867       -30275.900    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644119       -10098.262    -0.332
   3   2p1/2 -1/2   1   5     -36.10660796       -53007.533     0.331
   3   2p3/2  1/2  -2   3     -35.58631376        10085.835     0.333
   3   2p1/2  1/2   1   3     -36.10673276        53019.506    -0.332
   3   2p3/2  3/2  -2   3     -35.58618640        30276.349     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93010884       -25386.025    -1.000
   3   3s1/2  1/2  -1   3      -3.92884818        25385.211     1.000
                                                     -0.814     0.000

   3   3p3/2 -3/2  -2  14      -2.01264247        -3598.711    -1.000
   3   3p3/2 -1/2  -2   4      -2.01222543        -1220.465    -0.315
   3   3p1/2 -1/2   1   5      -2.07324038        -6300.063     0.315
   3   3p3/2  1/2  -2   3      -2.01181403         1179.804     0.351
   3   3p1/2  1/2   1   3      -2.07365298         6340.910    -0.351
   3   3p3/2  3/2  -2   3      -2.01140805         3598.520     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.900
                                      (S)             1.911
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000386

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253248     -2312158.961    -0.990
   4   1s1/2  1/2  -1   2    -430.20252354      2312159.113     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.04852703      -209106.386    -0.998
   4   2s1/2  1/2  -1   3     -48.04765220       209111.233     0.998
                                                      4.847    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304283       -35186.034    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281368       -11739.493    -0.332
   4   2p1/2 -1/2   1   5     -40.73617839       -61872.676     0.331
   4   2p3/2  1/2  -2   3     -40.10258470        11718.170     0.334
   4   2p1/2  1/2   1   3     -40.73640236        61893.169    -0.333
   4   2p3/2  3/2  -2   3     -40.10235587        35186.853     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48880097       -29939.795    -1.000
   4   3s1/2  1/2  -1   3      -4.48674152        29937.733     1.000
                                                     -2.062     0.000

   4   3p3/2 -3/2  -2  14      -2.38184057        -4284.336    -1.000
   4   3p3/2 -1/2  -2   4      -2.38116091        -1460.735    -0.310
   4   3p1/2 -1/2   1   5      -2.45721542        -7528.876     0.309
   4   3p3/2  1/2  -2   4      -2.38049323         1397.740     0.356
   4   3p1/2  1/2   1   4      -2.45788607         7592.334    -0.356
   4   3p3/2  3/2  -2   3      -2.37983692         4283.872     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.923
                                      (S)             2.936
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000250

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41523876      -345275.711    -0.997
   5   1s1/2  1/2  -1   2    -109.41524064       345275.719     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173182       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173214        23352.232     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269251        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269252        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505033        -6011.263     0.333
   5   2p3/2  1/2  -2   5      -3.98269252         1182.500     0.333
   5   2p1/2  1/2   1   3      -4.01505032         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269253         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999518     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999060      1761353.564     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295724      -154128.562    -0.999
   6   2s1/2  1/2  -1   2     -38.16294070       154128.631     0.999
                                                      0.068    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555954       -25845.817    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555454        -8615.530    -0.333
   6   2p1/2 -1/2   1   5     -31.71853750       -45066.699     0.332
   6   2p3/2  1/2  -2   3     -31.29554955         8615.018     0.333
   6   2p1/2  1/2   1   3     -31.71854244        45067.201    -0.332
   6   2p3/2  3/2  -2   2     -31.29554455        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337288       -21260.943    -1.000
   6   3s1/2  1/2  -1   3      -3.39332021        21260.967     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936523        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934679         -992.802    -0.332
   6   3p1/2 -1/2   1   5      -1.70761103        -5201.799     0.332
   6   3p3/2  1/2  -2   3      -1.65932837          990.892     0.334
   6   3p1/2  1/2   1   3      -1.70762940         5203.698    -0.334
   6   3p3/2  3/2  -2   3      -1.65930996         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.113
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755968     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05755683      2023733.662     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01349909      -180158.464    -0.998
   7   2s1/2  1/2  -1   3     -43.01362762       180157.741     0.998
                                                     -0.723     0.000

   7   2p3/2 -3/2  -2   9     -35.61749466       -30276.025    -0.998
   7   2p3/2 -1/2  -2   3     -35.61752792       -10090.367    -0.333
   7   2p1/2 -1/2   1   5     -36.13784999       -53014.786     0.332
   7   2p3/2  1/2  -2   3     -35.61756117        10093.610     0.333
   7   2p1/2  1/2   1   3     -36.13781746        53011.667    -0.332
   7   2p3/2  3/2  -2   2     -35.61759444        30275.902     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95566702       -25417.267    -1.000
   7   3s1/2  1/2  -1   3      -3.95599572        25417.523     1.000
                                                      0.256    -0.000

   7   3p3/2 -3/2  -2  14      -2.03668237        -3606.356    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678836        -1196.917    -0.338
   7   3p1/2 -1/2   1   5      -2.09847172        -6339.540     0.338
   7   3p3/2  1/2  -2   3      -2.03689471         1207.422     0.329
   7   3p1/2  1/2   1   3      -2.09836497         6328.971    -0.328
   7   3p3/2  3/2  -2   3      -2.03700144         3606.421     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.468
                                      (S)            -0.471
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000055

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144703     -2312162.832    -0.990
   8   1s1/2  1/2  -1   2    -430.22146015      2312162.398     0.990
                                                     -0.434     0.000

   8   2s1/2 -1/2  -1   7     -48.06443606      -209117.847    -0.998
   8   2s1/2  1/2  -1   3     -48.06708905       209103.080     0.998
                                                    -14.766     0.000

   8   2p3/2 -3/2  -2   9     -40.11942392       -35188.119    -0.998
   8   2p3/2 -1/2  -2   4     -40.12011520       -11696.858    -0.336
   8   2p1/2 -1/2   1   5     -40.75440312       -61914.529     0.334
   8   2p3/2  1/2  -2   3     -40.12080795        11761.367     0.330
   8   2p1/2  1/2   1   3     -40.75372569        61852.552    -0.329
   8   2p3/2  3/2  -2   3     -40.12150219        35185.625     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.50052098       -29951.421    -1.000
   8   3s1/2  1/2  -1   3      -4.50673894        29957.855     1.000
                                                      6.434    -0.000

   8   3p3/2 -3/2  -2  14      -2.39284290        -4287.655    -1.000
   8   3p3/2 -1/2  -2   4      -2.39475376        -1345.175    -0.400
   8   3p1/2 -1/2   1   5      -2.47377379        -7654.044     0.400
   8   3p3/2  1/2  -2   4      -2.39676230         1535.534     0.260
   8   3p1/2  1/2   1   4      -2.47175599         7462.230    -0.260
   8   3p3/2  3/2  -2   3      -2.39888517         4289.110     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.729
                                      (S)            -8.767
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000574


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341220333
                  INT       -0.0341220333     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000790097
                  INT       -0.0000790097     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028589
                  INT        0.0000028589     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119554639
                  INT       -0.0119554639     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007454542
                  INT       -0.0007454542     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000356454
                  INT       -0.0000356454     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743123
                  INT        0.0100743123     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017244585
                  INT       -0.0017244585     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000281011
                  INT        0.0000281011     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369585
                  INT        0.0164369585     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014879860
                  INT       -0.0014879860     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000051441
                  INT       -0.0000051441     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338860954
                  INT       -0.0338860954     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001328366
                  INT       -0.0001328366     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005967
                  INT        0.0000005967     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561845612
                  INT       -0.0561845612     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004415340
                  INT       -0.0004415340     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018486
                  INT        0.0000018486     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559327579
                  INT       -0.0559327579     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001462493
                  INT       -0.0001462493     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000418932
                  INT       -0.0000418932     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451207991
                  INT       -0.0451207991     RAT   1.0000000000
 IT   8  spin     DNS        0.0022452236
                  INT        0.0022452236     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002388436
                  INT       -0.0002388436     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000021452
 <SCF>:     TOTDOSEF    27.2935082695  TOTDOSEFX   27.2935082695

 <CHRDNS>:  TOTNOS       9.0000021452  DQ           0.0000021452
 <CHRDNS>:  TOTDOS      27.2935082695  TOTDOSX     27.2935082695


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000215 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.70086989


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.63 s      0.00
  p    1.3716   1.5323    0.0121  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0190   0.0004  -0.00042 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0042   0.0003  -0.00007  0.00001   -0.00
 sum   3.1743   2.9603    0.0362   0.0000  -0.00030 -0.00001    -0.64 v+c   -0.64
 E_band         1.28609160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.17 s      0.57
  p    2.3175   0.6544   -0.0024  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4630   2.6102   -0.3403  -0.0061   0.01868 -0.00012    -0.01 cor    0.56
  f    0.3589   0.0666    0.0039   0.0002  -0.00002  0.00001   -0.00
 sum  20.2681   3.8943   -0.3381  -0.0065   0.01863 -0.00013    -1.19 v+c   -0.63
 E_band         2.23387368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0008  -0.0004  -0.00000  0.00000    -2.09 s      1.91
  p    2.1346   0.7211    0.0021  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9413   3.5947   -0.1056  -0.0200   0.00526  0.00029     0.15 cor    1.90
  f    0.3474   0.0633    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  18.5477   4.9860   -0.0988  -0.0208   0.00525  0.00028    -1.96 v+c   -0.06
 E_band         2.88150873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.67 s      2.94
  p    2.0657   0.7643    0.0039  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5916   4.5968    0.0990  -0.0303  -0.00335  0.00026     0.22 cor    2.92
  f    0.3357   0.0605    0.0037   0.0002  -0.00003  0.00001   -0.00
 sum  16.1166   6.0630    0.1075  -0.0314  -0.00335  0.00025    -2.45 v+c    0.47
 E_band         3.50840988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0042   0.0001  -0.00000 -0.00000     0.45 s      0.02
  p    1.3043   1.5378    0.0116  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7616   0.3788   -0.0040  -0.0007   0.00040 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6051   3.0176    0.0118  -0.0009   0.00025 -0.00000     0.46 v+c    0.48
 E_band         1.25934311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0032  -0.0001  -0.00000  0.00000    -0.28 s      0.11
  p    1.6828   0.7343    0.0071  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6704   2.5892    0.1174  -0.0010  -0.00575  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  12.8725   3.9424    0.1280  -0.0019  -0.00598  0.00001    -0.27 v+c   -0.16
 E_band         2.15476766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0033   0.0000  -0.00000 -0.00000     0.18 s     -0.47
  p    1.6111   0.7912    0.0080  -0.0004  -0.00024  0.00000     0.01 ns     0.00
  d   15.8839   3.5849    0.2222   0.0054  -0.00834 -0.00021    -0.08 cor   -0.47
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0055   5.0325    0.2337   0.0049  -0.00856 -0.00021     0.11 v+c   -0.36
 E_band         2.79587962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0034   0.0008  -0.00000 -0.00000     4.92 s     -8.77
  p    1.6036   0.8218    0.0073   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6389   4.6092    0.4445   0.0891   0.02466 -0.00143    -0.93 cor   -8.73
  f    0.2980   0.0633    0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.7472   6.1125    0.4554   0.0906   0.02445 -0.00144     3.97 v+c   -4.76
 E_band         3.44860961 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2935   9.0000             0.0080           -0.00027
 E_band         4.87957041 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960346612610616     
 <SCF>:   QEL    21.894349526292771     
 <SCF>:   QEL    22.985997372000927     
 <SCF>:   QEL    24.062957050267936     
 <SCF>:   QEL    13.017556947637296     
 <SCF>:   QEL    21.942438633218984     
 <SCF>:   QEL    23.032467139121731     
 <SCF>:   QEL    24.112547766188211     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.0405D-05     B =  2.3898D-05
     rms-error for type  2:  V =  2.3834D-05     B =  4.2076D-05
     rms-error for type  3:  V =  7.4054D-06     B =  6.1895D-05
     rms-error for type  4:  V =  1.9648D-05     B =  1.3649D-04
     rms-error for type  5:  V =  8.2163D-06     B =  1.0331D-05
     rms-error for type  6:  V =  8.0986D-06     B =  8.3892D-06
     rms-error for type  7:  V =  2.3009D-06     B =  9.6567D-05
     rms-error for type  8:  V =  7.1366D-06     B =  2.0282D-04
     iter. 148     average:  V =  2.3834D-05     B =  2.0282D-04

     execution time for last iteration        13.497 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 148 ERR 0.238E-04 0.203E-03 EF  0.70087 -0.00000 D  27.294 M   0.0080  -0.0003
     ETOT      -3090.30455591    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386332     2     2    core     -
          Al     1  13   2  s  1/2      -6.750476     2     4    core     -
          Al     1  13   2  p  1/2      -3.993536
          Al     1  13   2  p  3/2      -3.961216     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680982
          Ti     2  22   3  p  3/2      -1.632902     6    18    core     -

          V      3  23   1  s  1/2    -392.027005     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929479     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487772     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457540
          Cr     4  24   3  p  3/2      -2.380840     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393348     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707621
          Ti     6  22   3  p  3/2      -1.659339     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955832     2    12    core     -
          V      7  23   3  p  1/2      -2.098419
          V      7  23   3  p  3/2      -2.036843     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065762     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754062
          Cr     8  24   2  p  3/2     -40.120462     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503631     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472660
          Cr     8  24   3  p  3/2      -2.395865     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633590      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38632834       345271.217     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047997       -23336.123    -1.000
   1   2s1/2  1/2  -1   3      -6.75047172        23336.119     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122074        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121748        -1181.514    -0.333
   1   2p1/2 -1/2   1   5      -3.99353423        -6004.500     0.333
   1   2p3/2  1/2  -2   3      -3.96121423         1180.916     0.333
   1   2p1/2  1/2   1   3      -3.99353749         6005.097    -0.333
   1   2p3/2  3/2  -2   2      -3.96121097         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635606     -1761355.697    -0.992
   2   1s1/2  1/2  -1   2    -355.61635227      1761355.717     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.12676747      -154129.779    -0.999
   2   2s1/2  1/2  -1   3     -38.12664873       154130.410     0.999
                                                      0.631    -0.000

   2   2p3/2 -3/2  -2  10     -31.25963253       -25846.476    -0.998
   2   2p3/2 -1/2  -2   3     -31.25960077        -8617.135    -0.333
   2   2p1/2 -1/2   1   5     -31.68257131       -45066.639     0.332
   2   2p3/2  1/2  -2   3     -31.25956902         8613.885     0.333
   2   2p1/2  1/2   1   3     -31.68260246        45069.781    -0.332
   2   2p3/2  3/2  -2   2     -31.25953728        25846.583     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36484250       -21218.318    -1.000
   2   3s1/2  1/2  -1   3      -3.36449476        21218.227     1.000
                                                     -0.091     0.000

   2   3p3/2 -3/2  -2  14      -1.63307401        -2965.642    -1.000
   2   3p3/2 -1/2  -2   4      -1.63295882         -994.561    -0.327
   2   3p1/2 -1/2   1   5      -1.68092526        -5179.843     0.327
   2   3p3/2  1/2  -2   3      -1.63284418          982.649     0.340
   2   3p1/2  1/2   1   3      -1.68104006         5191.775    -0.339
   2   3p3/2  3/2  -2   3      -1.63273009         2965.618     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.555
                                      (S)             0.559
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000278

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700769     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02700274      2023733.298     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.98254394      -180156.720    -0.998
   3   2s1/2  1/2  -1   3     -42.98206863       180159.323     0.998
                                                      2.603    -0.000

   3   2p3/2 -3/2  -2   9     -35.58656684       -30275.905    -0.998
   3   2p3/2 -1/2  -2   3     -35.58644173       -10098.146    -0.332
   3   2p1/2 -1/2   1   5     -36.10661085       -53007.644     0.331
   3   2p3/2  1/2  -2   3     -35.58631668        10085.950     0.333
   3   2p1/2  1/2   1   3     -36.10673332        53019.394    -0.332
   3   2p3/2  3/2  -2   3     -35.58619168        30276.345     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93009798       -25386.020    -1.000
   3   3s1/2  1/2  -1   3      -3.92886080        25385.221     1.000
                                                     -0.799     0.000

   3   3p3/2 -3/2  -2  14      -2.01263178        -3598.710    -1.000
   3   3p3/2 -1/2  -2   4      -2.01222261        -1220.064    -0.315
   3   3p1/2 -1/2   1   5      -2.07324482        -6300.466     0.315
   3   3p3/2  1/2  -2   3      -2.01181887         1180.161     0.351
   3   3p1/2  1/2   1   3      -2.07364975         6340.552    -0.350
   3   3p3/2  3/2  -2   3      -2.01142035         3598.523     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.865
                                      (S)             1.875
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000378

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253556     -2312158.962    -0.990
   4   1s1/2  1/2  -1   2    -430.20252671      2312159.112     0.990
                                                      0.150    -0.000

   4   2s1/2 -1/2  -1   7     -48.04852331      -209106.425    -0.998
   4   2s1/2  1/2  -1   3     -48.04766131       209111.200     0.998
                                                      4.775    -0.000

   4   2p3/2 -3/2  -2   9     -40.10304060       -35186.041    -0.998
   4   2p3/2 -1/2  -2   3     -40.10281481       -11739.337    -0.332
   4   2p1/2 -1/2   1   5     -40.73618284       -61872.828     0.331
   4   2p3/2  1/2  -2   3     -40.10258918        11718.326     0.334
   4   2p1/2  1/2   1   3     -40.73640353        61893.021    -0.333
   4   2p3/2  3/2  -2   3     -40.10236371        35186.847     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48878674       -29939.784    -1.000
   4   3s1/2  1/2  -1   3      -4.48675775        29937.751     1.000
                                                     -2.034     0.000

   4   3p3/2 -3/2  -2  14      -2.38182663        -4284.333    -1.000
   4   3p3/2 -1/2  -2   4      -2.38115722        -1460.233    -0.310
   4   3p1/2 -1/2   1   5      -2.45722097        -7529.383     0.310
   4   3p3/2  1/2  -2   4      -2.38049943         1398.172     0.356
   4   3p1/2  1/2   1   4      -2.45788168         7591.900    -0.356
   4   3p3/2  3/2  -2   3      -2.37985268         4283.876     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.878
                                      (S)             2.892
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000246

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524201      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524387       345275.722     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173398       -23352.222    -1.000
   5   2s1/2  1/2  -1   2      -6.77173432        23352.232     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269461        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269463        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505245        -6011.263     0.333
   5   2p3/2  1/2  -2   5      -3.98269465         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505243         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269466         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999934     -1761353.546    -0.992
   6   1s1/2  1/2  -1   2    -355.64999485      1761353.566     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295981      -154128.567    -0.999
   6   2s1/2  1/2  -1   2     -38.16294364       154128.633     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556230       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555742        -8615.525    -0.333
   6   2p1/2 -1/2   1   5     -31.71854050       -45066.706     0.332
   6   2p3/2  1/2  -2   3     -31.29555253         8615.024     0.333
   6   2p1/2  1/2   1   3     -31.71854533        45067.196    -0.332
   6   2p3/2  3/2  -2   2     -31.29554765        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337340       -21260.946    -1.000
   6   3s1/2  1/2  -1   3      -3.39332193        21260.969     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936565        -2975.531    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934763         -992.781    -0.332
   6   3p1/2 -1/2   1   5      -1.70761229        -5201.822     0.332
   6   3p3/2  1/2  -2   3      -1.65932962          990.913     0.334
   6   3p1/2  1/2   1   3      -1.70763024         5203.678    -0.334
   6   3p3/2  3/2  -2   3      -1.65931163         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756359     -2023733.667    -0.991
   7   1s1/2  1/2  -1   2    -392.05756079      2023733.663     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01350230      -180158.466    -0.998
   7   2s1/2  1/2  -1   3     -43.01363015       180157.747     0.998
                                                     -0.719     0.000

   7   2p3/2 -3/2  -2   9     -35.61749794       -30276.025    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753102       -10090.376    -0.333
   7   2p1/2 -1/2   1   5     -36.13785293       -53014.779     0.332
   7   2p3/2  1/2  -2   3     -35.61756410        10093.601     0.333
   7   2p1/2  1/2   1   3     -36.13782057        53011.677    -0.332
   7   2p3/2  3/2  -2   2     -35.61759719        30275.903     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95566887       -25417.271    -1.000
   7   3s1/2  1/2  -1   3      -3.95599589        25417.525     1.000
                                                      0.254    -0.000

   7   3p3/2 -3/2  -2  14      -2.03668411        -3606.357    -1.000
   7   3p3/2 -1/2  -2   3      -2.03678957        -1196.943    -0.338
   7   3p1/2 -1/2   1   5      -2.09847240        -6339.515     0.338
   7   3p3/2  1/2  -2   3      -2.03689539         1207.395     0.329
   7   3p1/2  1/2   1   3      -2.09836618         6328.999    -0.328
   7   3p3/2  3/2  -2   3      -2.03700157         3606.422     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.466
                                      (S)            -0.469
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000055

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144456     -2312162.826    -0.990
   8   1s1/2  1/2  -1   2    -430.22145743      2312162.400     0.990
                                                     -0.426     0.000

   8   2s1/2 -1/2  -1   7     -48.06445760      -209117.717    -0.998
   8   2s1/2  1/2  -1   3     -48.06706547       209103.202     0.998
                                                    -14.515     0.000

   8   2p3/2 -3/2  -2   9     -40.11944038       -35188.097    -0.998
   8   2p3/2 -1/2  -2   4     -40.12011992       -11697.402    -0.335
   8   2p1/2 -1/2   1   5     -40.75439607       -61914.006     0.334
   8   2p3/2  1/2  -2   3     -40.12080089        11760.813     0.330
   8   2p1/2  1/2   1   3     -40.75373017        61853.083    -0.329
   8   2p3/2  3/2  -2   3     -40.12148330        35185.645     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.50057511       -29951.473    -1.000
   8   3s1/2  1/2  -1   3      -4.50668748        29957.796     1.000
                                                      6.323    -0.000

   8   3p3/2 -3/2  -2  14      -2.39289554        -4287.667    -1.000
   8   3p3/2 -1/2  -2   4      -2.39477564        -1346.433    -0.399
   8   3p1/2 -1/2   1   5      -2.47375454        -7652.772     0.399
   8   3p3/2  1/2  -2   4      -2.39675027         1533.544     0.262
   8   3p1/2  1/2   1   4      -2.47177081         7464.231    -0.262
   8   3p3/2  3/2  -2   3      -2.39883525         4289.097     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.582
                                      (S)            -8.619
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000564


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341223969
                  INT       -0.0341223969     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000777555
                  INT       -0.0000777555     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028130
                  INT        0.0000028130     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119536725
                  INT       -0.0119536725     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007330215
                  INT       -0.0007330215     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000350556
                  INT       -0.0000350556     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743232
                  INT        0.0100743232     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016956924
                  INT       -0.0016956924     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000276213
                  INT        0.0000276213     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364750
                  INT        0.0164364750     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014634557
                  INT       -0.0014634557     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000050919
                  INT       -0.0000050919     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338862422
                  INT       -0.0338862422     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001306535
                  INT       -0.0001306535     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005904
                  INT        0.0000005904     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561853239
                  INT       -0.0561853239     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004342417
                  INT       -0.0004342417     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018237
                  INT        0.0000018237     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559342248
                  INT       -0.0559342248     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001434177
                  INT       -0.0001434177     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000412559
                  INT       -0.0000412559     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451253039
                  INT       -0.0451253039     RAT   1.0000000000
 IT   8  spin     DNS        0.0022072675
                  INT        0.0022072675     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002348788
                  INT       -0.0002348788     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000119469
 <SCF>:     TOTDOSEF    27.2932838480  TOTDOSEFX   27.2932838480

 <CHRDNS>:  TOTNOS       9.0000119469  DQ           0.0000119469
 <CHRDNS>:  TOTDOS      27.2932838480  TOTDOSX     27.2932838480


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001195 els.
 E_F CORRECTION     -0.00000044
 NEW FERMI ENERGY    0.70086945


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0009  -0.0002  -0.00000  0.00000    -0.62 s      0.00
  p    1.3716   1.5323    0.0119  -0.0004   0.00018 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0187   0.0004  -0.00042 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0041   0.0003  -0.00007  0.00001   -0.00
 sum   3.1743   2.9603    0.0356   0.0000  -0.00030 -0.00001    -0.63 v+c   -0.63
 E_band         1.28608999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0008  -0.0002  -0.00000  0.00000    -1.15 s      0.56
  p    2.3175   0.6544   -0.0024  -0.0004  -0.00004 -0.00002    -0.02 ns    -0.00
  d   17.4625   2.6102   -0.3348  -0.0060   0.01837 -0.00012    -0.01 cor    0.56
  f    0.3589   0.0666    0.0038   0.0002  -0.00002  0.00001   -0.00
 sum  20.2676   3.8944   -0.3326  -0.0064   0.01831 -0.00013    -1.18 v+c   -0.62
 E_band         2.23387303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0008  -0.0004  -0.00000  0.00000    -2.05 s      1.88
  p    2.1345   0.7211    0.0021  -0.0007   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9409   3.5947   -0.1041  -0.0196   0.00519  0.00028     0.14 cor    1.86
  f    0.3474   0.0633    0.0038   0.0002  -0.00003  0.00001   -0.00
 sum  18.5473   4.9860   -0.0975  -0.0204   0.00517  0.00027    -1.92 v+c   -0.06
 E_band         2.88150682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0009  -0.0005  -0.00000  0.00000    -2.62 s      2.89
  p    2.0656   0.7643    0.0038  -0.0008   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5913   4.5968    0.0974  -0.0299  -0.00331  0.00025     0.22 cor    2.88
  f    0.3357   0.0605    0.0037   0.0002  -0.00003  0.00001   -0.00
 sum  16.1163   6.0630    0.1058  -0.0309  -0.00330  0.00025    -2.41 v+c    0.47
 E_band         3.50840725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0041   0.0001  -0.00000 -0.00000     0.44 s      0.02
  p    1.3043   1.5378    0.0114  -0.0002  -0.00017  0.00000     0.00 ns     0.00
  d    1.7616   0.3788   -0.0040  -0.0007   0.00040 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00002 -0.00000    0.00
 sum   3.6050   3.0176    0.0116  -0.0009   0.00024 -0.00000     0.45 v+c    0.47
 E_band         1.25934174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0031  -0.0001  -0.00000  0.00000    -0.28 s      0.11
  p    1.6828   0.7343    0.0069  -0.0006  -0.00024  0.00000     0.01 ns    -0.00
  d   10.6703   2.5892    0.1154  -0.0010  -0.00566  0.00001     0.01 cor    0.11
  f    0.3234   0.0693    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  12.8724   3.9424    0.1258  -0.0018  -0.00588  0.00001    -0.26 v+c   -0.15
 E_band         2.15476633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0032   0.0000  -0.00000 -0.00000     0.18 s     -0.47
  p    1.6110   0.7912    0.0078  -0.0004  -0.00024  0.00000     0.01 ns     0.00
  d   15.8839   3.5849    0.2186   0.0054  -0.00820 -0.00021    -0.08 cor   -0.47
  f    0.3104   0.0663    0.0003  -0.0002   0.00002 -0.00000    0.00
 sum  18.0054   5.0325    0.2300   0.0048  -0.00843 -0.00021     0.11 v+c   -0.36
 E_band         2.79587699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0033   0.0008  -0.00000 -0.00000     4.84 s     -8.62
  p    1.6035   0.8218    0.0071   0.0008  -0.00022 -0.00001    -0.02 ns     0.04
  d   21.6393   4.6092    0.4371   0.0876   0.02423 -0.00141    -0.92 cor   -8.58
  f    0.2980   0.0633    0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.7476   6.1125    0.4479   0.0891   0.02402 -0.00142     3.91 v+c   -4.68
 E_band         3.44860947 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2933   9.0000             0.0078           -0.00026
 E_band         4.87956706 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960346540274449     
 <SCF>:   QEL    21.894350429503660     
 <SCF>:   QEL    22.985997499645340     
 <SCF>:   QEL    24.062955870044679     
 <SCF>:   QEL    13.017557330864914     
 <SCF>:   QEL    21.942439363884926     
 <SCF>:   QEL    23.032466453753997     
 <SCF>:   QEL    24.112548439529366     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.1771D-06     B =  2.0526D-05
     rms-error for type  2:  V =  9.2257D-06     B =  3.9379D-05
     rms-error for type  3:  V =  2.6721D-06     B =  6.5055D-05
     rms-error for type  4:  V =  3.8728D-06     B =  1.3637D-04
     rms-error for type  5:  V =  4.2646D-06     B =  1.3141D-05
     rms-error for type  6:  V =  3.5064D-06     B =  9.6393D-06
     rms-error for type  7:  V =  7.3041D-06     B =  8.9855D-05
     rms-error for type  8:  V =  2.7621D-06     B =  1.9619D-04
     iter. 149     average:  V =  9.2257D-06     B =  1.9619D-04

     execution time for last iteration        13.546 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 149 ERR 0.923E-05 0.196E-03 EF  0.70087 -0.00000 D  27.293 M   0.0078  -0.0003
     ETOT      -3090.30455589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364667     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680981
          Ti     2  22   3  p  3/2      -1.632901     6    18    core     -

          V      3  23   1  s  1/2    -392.027002     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929480     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736294
          Cr     4  24   2  p  3/2     -40.102703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487773     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457541
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650005     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707622
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057572     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137843
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955834     2    12    core     -
          V      7  23   3  p  1/2      -2.098420
          V      7  23   3  p  3/2      -2.036844     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221438     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065760     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754059
          Cr     8  24   2  p  3/2     -40.120459     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503638     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472667
          Cr     8  24   3  p  3/2      -2.395872     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633938      -345271.216    -0.997
   1   1s1/2  1/2  -1   2    -109.38633254       345271.222     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048277       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047530        23336.117     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122323        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122028        -1181.485    -0.333
   1   2p1/2 -1/2   1   5      -3.99353733        -6004.528     0.333
   1   2p3/2  1/2  -2   3      -3.96121733         1180.944     0.333
   1   2p1/2  1/2   1   3      -3.99354028         6005.069    -0.333
   1   2p3/2  3/2  -2   2      -3.96121438         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635030     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634684      1761355.712     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12675781      -154129.812    -0.999
   2   2s1/2  1/2  -1   3     -38.12665294       154130.368     0.999
                                                      0.556    -0.000

   2   2p3/2 -3/2  -2  10     -31.25962395       -25846.481    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959590        -8616.946    -0.333
   2   2p1/2 -1/2   1   5     -31.68257007       -45066.820     0.332
   2   2p3/2  1/2  -2   3     -31.25956784         8614.074     0.333
   2   2p1/2  1/2   1   3     -31.68259760        45069.597    -0.332
   2   2p3/2  3/2  -2   2     -31.25953979        25846.575     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36482067       -21218.311    -1.000
   2   3s1/2  1/2  -1   3      -3.36451362        21218.231     1.000
                                                     -0.080     0.000

   2   3p3/2 -3/2  -2  14      -1.63305243        -2965.640    -1.000
   2   3p3/2 -1/2  -2   4      -1.63295077         -993.851    -0.328
   2   3p1/2 -1/2   1   5      -1.68093038        -5180.554     0.327
   2   3p3/2  1/2  -2   3      -1.63284954          983.332     0.339
   2   3p1/2  1/2   1   3      -1.68103175         5191.091    -0.339
   2   3p3/2  3/2  -2   3      -1.63274873         2965.619     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.490
                                      (S)             0.494
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000246

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700390     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02699940      2023733.289     0.991
                                                      0.063    -0.000

   3   2s1/2 -1/2  -1   7     -42.98251625      -180156.867    -0.998
   3   2s1/2  1/2  -1   3     -42.98209586       180159.168     0.998
                                                      2.301    -0.000

   3   2p3/2 -3/2  -2   9     -35.58654460       -30275.929    -0.998
   3   2p3/2 -1/2  -2   3     -35.58643394       -10097.440    -0.332
   3   2p1/2 -1/2   1   5     -36.10661729       -53008.322     0.331
   3   2p3/2  1/2  -2   3     -35.58632332        10086.652     0.333
   3   2p1/2  1/2   1   3     -36.10672563        53018.715    -0.332
   3   2p3/2  3/2  -2   3     -35.58621275        30276.318     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93002730       -25385.972    -1.000
   3   3s1/2  1/2  -1   3      -3.92893300        25385.267     1.000
                                                     -0.705     0.000

   3   3p3/2 -3/2  -2  14      -2.01256259        -3598.699    -1.000
   3   3p3/2 -1/2  -2   4      -2.01220120        -1217.636    -0.318
   3   3p1/2 -1/2   1   5      -2.07326776        -6302.905     0.317
   3   3p3/2  1/2  -2   3      -2.01184405         1182.340     0.349
   3   3p1/2  1/2   1   3      -2.07362595         6338.362    -0.348
   3   3p3/2  3/2  -2   3      -2.01149099         3598.534     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.650
                                      (S)             1.660
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000335

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253500     -2312158.967    -0.990
   4   1s1/2  1/2  -1   2    -430.20252699      2312159.099     0.990
                                                      0.133    -0.000

   4   2s1/2 -1/2  -1   7     -48.04847346      -209106.709    -0.998
   4   2s1/2  1/2  -1   3     -48.04771352       209110.917     0.998
                                                      4.209    -0.000

   4   2p3/2 -3/2  -2   9     -40.10300171       -35186.089    -0.998
   4   2p3/2 -1/2  -2   3     -40.10280264       -11738.090    -0.332
   4   2p1/2 -1/2   1   5     -40.73619699       -61874.025     0.331
   4   2p3/2  1/2  -2   3     -40.10260370        11719.564     0.333
   4   2p1/2  1/2   1   3     -40.73639158        61891.830    -0.332
   4   2p3/2  3/2  -2   3     -40.10240488        35186.799     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.48866770       -29939.662    -1.000
   4   3s1/2  1/2  -1   3      -4.48687913        29937.870     1.000
                                                     -1.793     0.000

   4   3p3/2 -3/2  -2  14      -2.38171082        -4284.306    -1.000
   4   3p3/2 -1/2  -2   4      -2.38112193        -1456.294    -0.313
   4   3p1/2 -1/2   1   5      -2.45725870        -7533.348     0.313
   4   3p3/2  1/2  -2   3      -2.38054204         1401.590     0.353
   4   3p1/2  1/2   1   3      -2.45784117         7588.455    -0.353
   4   3p3/2  3/2  -2   3      -2.37997076         4283.903     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.537
                                      (S)             2.548
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000217

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524675      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41524830       345275.728     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173740       -23352.221    -1.000
   5   2s1/2  1/2  -1   2      -6.77173758        23352.230     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269778        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269775        -1182.502    -0.333
   5   2p1/2 -1/2   1   6      -4.01505553        -6011.259     0.333
   5   2p3/2  1/2  -2   5      -3.98269772         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01505555         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269769         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000730     -1761353.554    -0.992
   6   1s1/2  1/2  -1   2    -355.65000331      1761353.572     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296317      -154128.576    -0.999
   6   2s1/2  1/2  -1   2     -38.16294739       154128.643     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556611       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556140        -8615.516    -0.333
   6   2p1/2 -1/2   1   5     -31.71854470       -45066.719     0.332
   6   2p3/2  1/2  -2   3     -31.29555669         8615.034     0.333
   6   2p1/2  1/2   1   3     -31.71854935        45067.191    -0.332
   6   2p3/2  3/2  -2   2     -31.29555198        25845.831     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337363       -21260.947    -1.000
   6   3s1/2  1/2  -1   3      -3.39332375        21260.967     1.000
                                                      0.020    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936573        -2975.532    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934835         -992.748    -0.332
   6   3p1/2 -1/2   1   5      -1.70761364        -5201.854     0.332
   6   3p3/2  1/2  -2   3      -1.65933098          990.946     0.334
   6   3p1/2  1/2   1   3      -1.70763096         5203.645    -0.334
   6   3p3/2  3/2  -2   3      -1.65931362         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757288     -2023733.672    -0.991
   7   1s1/2  1/2  -1   2    -392.05757035      2023733.670     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351750      -180158.421    -0.998
   7   2s1/2  1/2  -1   3     -43.01362570       180157.812     0.998
                                                     -0.609     0.000

   7   2p3/2 -3/2  -2   9     -35.61751146       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753944       -10090.625    -0.333
   7   2p1/2 -1/2   1   5     -36.13785634       -53014.543     0.332
   7   2p3/2  1/2  -2   3     -35.61756742        10093.353     0.333
   7   2p1/2  1/2   1   3     -36.13782898        53011.920    -0.332
   7   2p3/2  3/2  -2   2     -35.61759540        30275.914     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95569563       -25417.292    -1.000
   7   3s1/2  1/2  -1   3      -3.95597227        25417.508     1.000
                                                      0.216    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671013        -3606.363    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679937        -1197.739    -0.337
   7   3p1/2 -1/2   1   5      -2.09846564        -6338.716     0.337
   7   3p3/2  1/2  -2   3      -2.03688886         1206.578     0.329
   7   3p1/2  1/2   1   3      -2.09837581         6329.822    -0.329
   7   3p3/2  3/2  -2   3      -2.03697861         3606.418     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.394
                                      (S)            -0.396
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143265     -2312162.789    -0.990
   8   1s1/2  1/2  -1   2    -430.22144412      2312162.406     0.990
                                                     -0.382     0.000

   8   2s1/2 -1/2  -1   7     -48.06458956      -209116.950    -0.998
   8   2s1/2  1/2  -1   3     -48.06693045       209103.920     0.998
                                                    -13.030     0.000

   8   2p3/2 -3/2  -2   9     -40.11954213       -35187.966    -0.998
   8   2p3/2 -1/2  -2   3     -40.12015223       -11700.617    -0.335
   8   2p1/2 -1/2   1   5     -40.75435875       -61910.906     0.334
   8   2p3/2  1/2  -2   3     -40.12076347        11757.536     0.330
   8   2p1/2  1/2   1   3     -40.75376103        61856.222    -0.329
   8   2p3/2  3/2  -2   3     -40.12137587        35185.765     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.50089487       -29951.796    -1.000
   8   3s1/2  1/2  -1   3      -4.50638163        29957.470     1.000
                                                      5.674    -0.000

   8   3p3/2 -3/2  -2  14      -2.39320618        -4287.741    -1.000
   8   3p3/2 -1/2  -2   4      -2.39490281        -1354.009    -0.393
   8   3p1/2 -1/2   1   5      -2.47364030        -7645.124     0.393
   8   3p3/2  1/2  -2   4      -2.39667626         1521.890     0.269
   8   3p1/2  1/2   1   4      -2.47185867         7475.959    -0.269
   8   3p3/2  3/2  -2   3      -2.39853800         4289.024     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.705
                                      (S)            -7.738
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000507


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341238173
                  INT       -0.0341238173     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000700908
                  INT       -0.0000700908     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025227
                  INT        0.0000025227     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119470420
                  INT       -0.0119470420     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006547311
                  INT       -0.0006547311     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000316995
                  INT       -0.0000316995     RAT   1.0000000000
 IT   3  charge   DNS        0.0100743946
                  INT        0.0100743946     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015152672
                  INT       -0.0015152672     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000245085
                  INT        0.0000245085     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364274
                  INT        0.0164364274     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013104892
                  INT       -0.0013104892     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043921
                  INT       -0.0000043921     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338867174
                  INT       -0.0338867174     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001171764
                  INT       -0.0001171764     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005075
                  INT        0.0000005075     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561878047
                  INT       -0.0561878047     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003905709
                  INT       -0.0003905709     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000015210
                  INT        0.0000015210     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559399372
                  INT       -0.0559399372     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001349528
                  INT       -0.0001349528     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000367415
                  INT       -0.0000367415     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451477036
                  INT       -0.0451477036     RAT   1.0000000000
 IT   8  spin     DNS        0.0019723185
                  INT        0.0019723185     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002106925
                  INT       -0.0002106925     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000114318
 <SCF>:     TOTDOSEF    27.2925396467  TOTDOSEFX   27.2925396467

 <CHRDNS>:  TOTNOS       9.0000114318  DQ           0.0000114318
 <CHRDNS>:  TOTDOS      27.2925396467  TOTDOSX     27.2925396467


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001143 els.
 E_F CORRECTION     -0.00000042
 NEW FERMI ENERGY    0.70086903


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0008  -0.0002  -0.00000  0.00000    -0.56 s      0.00
  p    1.3715   1.5323    0.0106  -0.0004   0.00017 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0167   0.0003  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0036   0.0002  -0.00006  0.00000   -0.00
 sum   3.1742   2.9603    0.0318   0.0000  -0.00027 -0.00000    -0.56 v+c   -0.56
 E_band         1.28608637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0007  -0.0002  -0.00000  0.00000    -1.03 s      0.49
  p    2.3173   0.6544   -0.0023  -0.0004  -0.00003 -0.00002    -0.02 ns    -0.00
  d   17.4609   2.6102   -0.2994  -0.0054   0.01646 -0.00010    -0.01 cor    0.49
  f    0.3589   0.0666    0.0034   0.0002  -0.00002  0.00001   -0.00
 sum  20.2657   3.8943   -0.2976  -0.0057   0.01641 -0.00011    -1.05 v+c   -0.56
 E_band         2.23386989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0007  -0.0003  -0.00000  0.00000    -1.83 s      1.66
  p    2.1344   0.7211    0.0017  -0.0006   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9397   3.5947   -0.0937  -0.0175   0.00473  0.00025     0.13 cor    1.65
  f    0.3474   0.0633    0.0034   0.0002  -0.00002  0.00001   -0.00
 sum  18.5458   4.9860   -0.0879  -0.0182   0.00472  0.00024    -1.71 v+c   -0.06
 E_band         2.88150115 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0008  -0.0004  -0.00000  0.00000    -2.33 s      2.55
  p    2.0655   0.7643    0.0033  -0.0007   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5905   4.5968    0.0858  -0.0265  -0.00283  0.00023     0.20 cor    2.54
  f    0.3357   0.0605    0.0033   0.0002  -0.00002  0.00001   -0.00
 sum  16.1153   6.0630    0.0932  -0.0274  -0.00283  0.00022    -2.14 v+c    0.40
 E_band         3.50840349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0037   0.0001  -0.00000 -0.00000     0.39 s      0.02
  p    1.3043   1.5378    0.0101  -0.0001  -0.00015  0.00000     0.00 ns     0.00
  d    1.7615   0.3788   -0.0036  -0.0006   0.00035 -0.00000     0.00 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00001 -0.00000    0.00
 sum   3.6048   3.0176    0.0103  -0.0008   0.00021 -0.00000     0.40 v+c    0.41
 E_band         1.25933886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0028  -0.0001  -0.00000  0.00000    -0.26 s      0.10
  p    1.6826   0.7343    0.0061  -0.0005  -0.00021  0.00000     0.01 ns    -0.00
  d   10.6698   2.5892    0.1026  -0.0010  -0.00505  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0003  -0.0002   0.00001 -0.00000    0.00
 sum  12.8718   3.9424    0.1118  -0.0017  -0.00525  0.00001    -0.24 v+c   -0.14
 E_band         2.15476096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0029   0.0000  -0.00000 -0.00000     0.14 s     -0.40
  p    1.6109   0.7912    0.0069  -0.0004  -0.00021  0.00000     0.00 ns     0.00
  d   15.8834   3.5849    0.1945   0.0046  -0.00733 -0.00019    -0.07 cor   -0.39
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0048   5.0325    0.2045   0.0041  -0.00752 -0.00019     0.08 v+c   -0.32
 E_band         2.79586991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0030   0.0007  -0.00000 -0.00000     4.34 s     -7.74
  p    1.6034   0.8218    0.0063   0.0007  -0.00020 -0.00001    -0.02 ns     0.03
  d   21.6412   4.6092    0.3914   0.0786   0.02174 -0.00127    -0.82 cor   -7.70
  f    0.2980   0.0633    0.0003  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7494   6.1126    0.4009   0.0799   0.02156 -0.00127     3.50 v+c   -4.20
 E_band         3.44863039 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2925   9.0000             0.0071           -0.00024
 E_band         4.87956314 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960345537808271     
 <SCF>:   QEL    21.894345162119890     
 <SCF>:   QEL    22.985993675485698     
 <SCF>:   QEL    24.062952628898937     
 <SCF>:   QEL    13.017555510365616     
 <SCF>:   QEL    21.942436072144091     
 <SCF>:   QEL    23.032463263506532     
 <SCF>:   QEL    24.112569987249515     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455574

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.4140D-05     B =  1.6761D-05
     rms-error for type  2:  V =  6.3320D-05     B =  4.8578D-05
     rms-error for type  3:  V =  2.4157D-05     B =  7.3219D-05
     rms-error for type  4:  V =  1.9140D-05     B =  1.4133D-04
     rms-error for type  5:  V =  4.0760D-05     B =  1.8170D-05
     rms-error for type  6:  V =  4.2781D-05     B =  1.2129D-05
     rms-error for type  7:  V =  5.1696D-05     B =  8.6954D-05
     rms-error for type  8:  V =  1.8892D-04     B =  1.6084D-04
     iter. 150     average:  V =  1.8892D-04     B =  1.6084D-04

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 150 ERR 0.189E-03 0.161E-03 EF  0.70087 -0.00000 D  27.293 M   0.0071  -0.0002
     ETOT      -3090.30455574    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682583
          Ti     2  22   2  p  3/2     -31.259581     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364667     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929480     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048094     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736294
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457541
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415249     2     2    core     -
          Al     5  13   2  s  1/2      -6.771739     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650008     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057574     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137844
          V      7  23   2  p  3/2     -35.617555     6    10    core     -
          V      7  23   3  s  1/2      -3.955834     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221434     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065759     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754057
          Cr     8  24   2  p  3/2     -40.120458     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503640     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472669
          Cr     8  24   3  p  3/2      -2.395874     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634048      -345271.218    -0.997
   1   1s1/2  1/2  -1   2    -109.38633382       345271.224     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048368       -23336.120    -1.000
   1   2s1/2  1/2  -1   2      -6.75047640        23336.117     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122403        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122116        -1181.478    -0.333
   1   2p1/2 -1/2   1   5      -3.99353829        -6004.535     0.333
   1   2p3/2  1/2  -2   3      -3.96121829         1180.952     0.333
   1   2p1/2  1/2   1   3      -3.99354116         6005.061    -0.333
   1   2p3/2  3/2  -2   2      -3.96121542         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634882     -1761355.694    -0.992
   2   1s1/2  1/2  -1   2    -355.61634545      1761355.711     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12675551      -154129.820    -0.999
   2   2s1/2  1/2  -1   3     -38.12665420       154130.358     0.999
                                                      0.537    -0.000

   2   2p3/2 -3/2  -2  10     -31.25962191       -25846.482    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959480        -8616.897    -0.333
   2   2p1/2 -1/2   1   5     -31.68256991       -45066.867     0.332
   2   2p3/2  1/2  -2   3     -31.25956770         8614.122     0.333
   2   2p1/2  1/2   1   3     -31.68259651        45069.549    -0.332
   2   2p3/2  3/2  -2   2     -31.25954060        25846.573     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36481520       -21218.309    -1.000
   2   3s1/2  1/2  -1   3      -3.36451863        21218.232     1.000
                                                     -0.077     0.000

   2   3p3/2 -3/2  -2  14      -1.63304703        -2965.640    -1.000
   2   3p3/2 -1/2  -2   4      -1.63294885         -993.668    -0.328
   2   3p1/2 -1/2   1   5      -1.68093184        -5180.737     0.328
   2   3p3/2  1/2  -2   3      -1.63285107          983.508     0.339
   2   3p1/2  1/2   1   3      -1.68102977         5190.914    -0.338
   2   3p3/2  3/2  -2   3      -1.63275368         2965.619     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.473
                                      (S)             0.477
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000237

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700265     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02699827      2023733.287     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.98250918      -180156.903    -0.998
   3   2s1/2  1/2  -1   3     -42.98210278       180159.128     0.998
                                                      2.224    -0.000

   3   2p3/2 -3/2  -2   9     -35.58653889       -30275.935    -0.998
   3   2p3/2 -1/2  -2   3     -35.58643191       -10097.261    -0.332
   3   2p1/2 -1/2   1   5     -36.10661889       -53008.494     0.331
   3   2p3/2  1/2  -2   3     -35.58632497        10086.831     0.333
   3   2p1/2  1/2   1   3     -36.10672362        53018.542    -0.332
   3   2p3/2  3/2  -2   3     -35.58621807        30276.311     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93000937       -25385.960    -1.000
   3   3s1/2  1/2  -1   3      -3.92895147        25385.279     1.000
                                                     -0.681     0.000

   3   3p3/2 -3/2  -2  14      -2.01254503        -3598.696    -1.000
   3   3p3/2 -1/2  -2   4      -2.01219579        -1217.019    -0.318
   3   3p1/2 -1/2   1   5      -2.07327369        -6303.524     0.318
   3   3p3/2  1/2  -2   3      -2.01185052         1182.897     0.348
   3   3p1/2  1/2   1   3      -2.07361998         6337.802    -0.348
   3   3p3/2  3/2  -2   3      -2.01150906         3598.536     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.596
                                      (S)             1.605
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000324

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253477     -2312158.967    -0.990
   4   1s1/2  1/2  -1   2    -430.20252695      2312159.096     0.990
                                                      0.129    -0.000

   4   2s1/2 -1/2  -1   7     -48.04846177      -209106.776    -0.998
   4   2s1/2  1/2  -1   3     -48.04772585       209110.851     0.998
                                                      4.075    -0.000

   4   2p3/2 -3/2  -2   9     -40.10299259       -35186.100    -0.998
   4   2p3/2 -1/2  -2   3     -40.10279981       -11737.797    -0.332
   4   2p1/2 -1/2   1   5     -40.73620036       -61874.307     0.331
   4   2p3/2  1/2  -2   3     -40.10260715        11719.856     0.333
   4   2p1/2  1/2   1   3     -40.73638880        61891.550    -0.332
   4   2p3/2  3/2  -2   3     -40.10241460        35186.788     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.48863975       -29939.634    -1.000
   4   3s1/2  1/2  -1   3      -4.48690779        29937.897     1.000
                                                     -1.737     0.000

   4   3p3/2 -3/2  -2  14      -2.38168363        -4284.300    -1.000
   4   3p3/2 -1/2  -2   4      -2.38111366        -1455.372    -0.313
   4   3p1/2 -1/2   1   5      -2.45726772        -7534.277     0.313
   4   3p3/2  1/2  -2   3      -2.38055212         1402.400     0.353
   4   3p1/2  1/2   1   3      -2.45783175         7587.639    -0.352
   4   3p3/2  3/2  -2   3      -2.37999866         4283.909     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.456
                                      (S)             2.467
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000210

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524829      -345275.723    -0.997
   5   1s1/2  1/2  -1   2    -109.41524977       345275.730     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173856       -23352.221    -1.000
   5   2s1/2  1/2  -1   2      -6.77173871        23352.229     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269886        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269882        -1182.503    -0.333
   5   2p1/2 -1/2   1   6      -4.01505659        -6011.258     0.333
   5   2p3/2  1/2  -2   5      -3.98269878         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01505662         6011.263    -0.333
   5   2p3/2  3/2  -2   1      -3.98269874         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000973     -1761353.557    -0.992
   6   1s1/2  1/2  -1   2    -355.65000586      1761353.574     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296411      -154128.579    -0.999
   6   2s1/2  1/2  -1   2     -38.16294846       154128.646     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556720       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556254        -8615.514    -0.333
   6   2p1/2 -1/2   1   5     -31.71854590       -45066.723     0.332
   6   2p3/2  1/2  -2   3     -31.29555788         8615.037     0.333
   6   2p1/2  1/2   1   3     -31.71855050        45067.189    -0.332
   6   2p3/2  3/2  -2   2     -31.29555322        25845.831     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337369       -21260.947    -1.000
   6   3s1/2  1/2  -1   3      -3.39332429        21260.966     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936577        -2975.532    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934857         -992.738    -0.332
   6   3p1/2 -1/2   1   5      -1.70761405        -5201.863     0.332
   6   3p3/2  1/2  -2   3      -1.65933139          990.956     0.334
   6   3p1/2  1/2   1   3      -1.70763118         5203.636    -0.334
   6   3p3/2  3/2  -2   3      -1.65931421         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000079

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757568     -2023733.674    -0.991
   7   1s1/2  1/2  -1   2    -392.05757322      2023733.672     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01352094      -180158.414    -0.998
   7   2s1/2  1/2  -1   3     -43.01362532       180157.826     0.998
                                                     -0.588     0.000

   7   2p3/2 -3/2  -2   9     -35.61751464       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754162       -10090.673    -0.333
   7   2p1/2 -1/2   1   5     -36.13785756       -53014.498     0.332
   7   2p3/2  1/2  -2   3     -35.61756861        10093.305     0.333
   7   2p1/2  1/2   1   3     -36.13783116        53011.967    -0.332
   7   2p3/2  3/2  -2   2     -35.61759561        30275.917     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570092       -25417.296    -1.000
   7   3s1/2  1/2  -1   3      -3.95596782        25417.505     1.000
                                                      0.208    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671529        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680138        -1197.892    -0.337
   7   3p1/2 -1/2   1   5      -2.09846446        -6338.561     0.337
   7   3p3/2  1/2  -2   3      -2.03688772         1206.420     0.329
   7   3p1/2  1/2   1   3      -2.09837779         6329.981    -0.329
   7   3p3/2  3/2  -2   3      -2.03697430         3606.417     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.380
                                      (S)            -0.382
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000044

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142856     -2312162.778    -0.990
   8   1s1/2  1/2  -1   2    -430.22143968      2312162.407     0.990
                                                     -0.371     0.000

   8   2s1/2 -1/2  -1   7     -48.06462212      -209116.756    -0.998
   8   2s1/2  1/2  -1   3     -48.06689625       209104.098     0.998
                                                    -12.658     0.000

   8   2p3/2 -3/2  -2   9     -40.11956706       -35187.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.12015978       -11701.421    -0.335
   8   2p1/2 -1/2   1   5     -40.75434890       -61910.130     0.334
   8   2p3/2  1/2  -2   3     -40.12075359        11756.716     0.330
   8   2p1/2  1/2   1   3     -40.75376823        61857.005    -0.329
   8   2p3/2  3/2  -2   3     -40.12134849        35185.795     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.50097482       -29951.876    -1.000
   8   3s1/2  1/2  -1   3      -4.50630518        29957.388     1.000
                                                      5.512    -0.000

   8   3p3/2 -3/2  -2  14      -2.39328382        -4287.759    -1.000
   8   3p3/2 -1/2  -2   4      -2.39493428        -1355.934    -0.391
   8   3p1/2 -1/2   1   5      -2.47361205        -7643.180     0.391
   8   3p3/2  1/2  -2   4      -2.39665740         1519.013     0.271
   8   3p1/2  1/2   1   4      -2.47188099         7478.854    -0.271
   8   3p3/2  3/2  -2   3      -2.39846369         4289.006     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.486
                                      (S)            -7.518
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000492


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341240491
                  INT       -0.0341240491     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000681968
                  INT       -0.0000681968     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000024512
                  INT        0.0000024512     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119458334
                  INT       -0.0119458334     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006350737
                  INT       -0.0006350737     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000308779
                  INT       -0.0000308779     RAT   1.0000000000
 IT   3  charge   DNS        0.0100745270
                  INT        0.0100745270     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014705986
                  INT       -0.0014705986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000237371
                  INT        0.0000237371     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367602
                  INT        0.0164367602     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012726616
                  INT       -0.0012726616     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000042455
                  INT       -0.0000042455     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338867677
                  INT       -0.0338867677     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001138331
                  INT       -0.0001138331     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004898
                  INT        0.0000004898     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561881522
                  INT       -0.0561881522     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003796905
                  INT       -0.0003796905     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014549
                  INT        0.0000014549     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559409041
                  INT       -0.0559409041     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001323601
                  INT       -0.0001323601     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000356611
                  INT       -0.0000356611     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451525406
                  INT       -0.0451525406     RAT   1.0000000000
 IT   8  spin     DNS        0.0019139592
                  INT        0.0019139592     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002046724
                  INT       -0.0002046724     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000046215
 <SCF>:     TOTDOSEF    27.2924478940  TOTDOSEFX   27.2924478940

 <CHRDNS>:  TOTNOS       9.0000046215  DQ           0.0000046215
 <CHRDNS>:  TOTDOS      27.2924478940  TOTDOSX     27.2924478940


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000462 els.
 E_F CORRECTION     -0.00000017
 NEW FERMI ENERGY    0.70086886


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0008  -0.0002  -0.00000  0.00000    -0.54 s      0.00
  p    1.3715   1.5323    0.0103  -0.0003   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0162   0.0003  -0.00037 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0035   0.0002  -0.00006  0.00000   -0.00
 sum   3.1742   2.9603    0.0308   0.0000  -0.00026 -0.00000    -0.55 v+c   -0.55
 E_band         1.28608538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0007  -0.0002  -0.00000  0.00000    -1.00 s      0.48
  p    2.3172   0.6544   -0.0023  -0.0004  -0.00003 -0.00002    -0.02 ns    -0.00
  d   17.4606   2.6102   -0.2907  -0.0052   0.01598 -0.00010    -0.01 cor    0.47
  f    0.3589   0.0666    0.0033   0.0002  -0.00002  0.00001   -0.00
 sum  20.2654   3.8943   -0.2891  -0.0055   0.01593 -0.00011    -1.02 v+c   -0.55
 E_band         2.23386886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0007  -0.0003  -0.00000  0.00000    -1.77 s      1.60
  p    2.1344   0.7211    0.0016  -0.0006   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9395   3.5947   -0.0913  -0.0169   0.00462  0.00024     0.12 cor    1.60
  f    0.3474   0.0633    0.0033   0.0002  -0.00002  0.00001   -0.00
 sum  18.5457   4.9860   -0.0857  -0.0176   0.00461  0.00023    -1.66 v+c   -0.06
 E_band         2.88149974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0007  -0.0004  -0.00000  0.00000    -2.26 s      2.47
  p    2.0654   0.7643    0.0031  -0.0007   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5904   4.5968    0.0831  -0.0256  -0.00273  0.00022     0.19 cor    2.46
  f    0.3357   0.0605    0.0032   0.0002  -0.00002  0.00001   -0.00
 sum  16.1152   6.0630    0.0902  -0.0265  -0.00272  0.00021    -2.07 v+c    0.38
 E_band         3.50840242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0036   0.0001  -0.00000 -0.00000     0.38 s      0.01
  p    1.3042   1.5378    0.0098  -0.0001  -0.00015  0.00000     0.00 ns     0.00
  d    1.7615   0.3788   -0.0035  -0.0006   0.00033 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6048   3.0176    0.0099  -0.0008   0.00020 -0.00000     0.39 v+c    0.40
 E_band         1.25933805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0027  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    1.6826   0.7343    0.0059  -0.0005  -0.00020  0.00000     0.01 ns    -0.00
  d   10.6697   2.5892    0.0994  -0.0009  -0.00490  0.00001     0.00 cor    0.10
  f    0.3234   0.0693    0.0003  -0.0002   0.00001 -0.00000    0.00
 sum  12.8717   3.9424    0.1083  -0.0016  -0.00509  0.00001    -0.24 v+c   -0.14
 E_band         2.15475967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0028   0.0000  -0.00000 -0.00000     0.13 s     -0.38
  p    1.6109   0.7912    0.0066  -0.0004  -0.00020  0.00000     0.00 ns     0.00
  d   15.8832   3.5849    0.1886   0.0045  -0.00711 -0.00018    -0.07 cor   -0.38
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0047   5.0325    0.1983   0.0040  -0.00730 -0.00018     0.07 v+c   -0.31
 E_band         2.79586816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0029   0.0007  -0.00000 -0.00000     4.22 s     -7.52
  p    1.6034   0.8217    0.0060   0.0007  -0.00019 -0.00001    -0.02 ns     0.03
  d   21.6416   4.6092    0.3800   0.0763   0.02111 -0.00123    -0.80 cor   -7.49
  f    0.2980   0.0633    0.0003  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7498   6.1126    0.3892   0.0776   0.02093 -0.00124     3.40 v+c   -4.08
 E_band         3.44863413 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2924   9.0000             0.0069           -0.00023
 E_band         4.87956177 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960345332164865     
 <SCF>:   QEL    21.894343786953424     
 <SCF>:   QEL    22.985993058220512     
 <SCF>:   QEL    24.062952161349536     
 <SCF>:   QEL    13.017555250565808     
 <SCF>:   QEL    21.942435723975596     
 <SCF>:   QEL    23.032462915321208     
 <SCF>:   QEL    24.112573015340487     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965   0.00000    1  -0.00961   0.00673
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455570

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9427D-05     B =  1.5302D-05
     rms-error for type  2:  V =  7.8625D-05     B =  5.1970D-05
     rms-error for type  3:  V =  2.6913D-05     B =  7.6856D-05
     rms-error for type  4:  V =  2.2308D-05     B =  1.4183D-04
     rms-error for type  5:  V =  4.7185D-05     B =  1.9978D-05
     rms-error for type  6:  V =  4.4862D-05     B =  1.3075D-05
     rms-error for type  7:  V =  5.3889D-05     B =  8.3671D-05
     rms-error for type  8:  V =  2.0549D-04     B =  1.5209D-04
     iter. 151     average:  V =  2.0549D-04     B =  1.5209D-04

     execution time for last iteration        13.569 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 151 ERR 0.205E-03 0.152E-03 EF  0.70087 -0.00000 D  27.292 M   0.0069  -0.0002
     ETOT      -3090.30455570    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616348     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682583
          Ti     2  22   2  p  3/2     -31.259581     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364667     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106670
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929480     2    12    core     -
          V      3  23   3  p  1/2      -2.073442
          V      3  23   3  p  3/2      -2.012026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048092     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736293
          Cr     4  24   2  p  3/2     -40.102702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487773     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457541
          Cr     4  24   3  p  3/2      -2.380840     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650005     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393348     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707622
          Ti     6  22   3  p  3/2      -1.659339     6    18    core     -

          V      7  23   1  s  1/2    -392.057571     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955833     2    12    core     -
          V      7  23   3  p  1/2      -2.098420
          V      7  23   3  p  3/2      -2.036844     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221434     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754055
          Cr     8  24   2  p  3/2     -40.120455     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503636     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472665
          Cr     8  24   3  p  3/2      -2.395870     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633921      -345271.216    -0.997
   1   1s1/2  1/2  -1   2    -109.38633219       345271.222     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048260       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047493        23336.117     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122304        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122002        -1181.492    -0.333
   1   2p1/2 -1/2   1   5      -3.99353700        -6004.521     0.333
   1   2p3/2  1/2  -2   3      -3.96121700         1180.938     0.333
   1   2p1/2  1/2   1   3      -3.99354002         6005.075    -0.333
   1   2p3/2  3/2  -2   2      -3.96121397         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634945     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634593      1761355.713     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12675937      -154129.800    -0.999
   2   2s1/2  1/2  -1   3     -38.12665008       154130.380     0.999
                                                      0.580    -0.000

   2   2p3/2 -3/2  -2  10     -31.25962502       -25846.479    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959580        -8617.006    -0.333
   2   2p1/2 -1/2   1   5     -31.68256881       -45066.762     0.332
   2   2p3/2  1/2  -2   3     -31.25956658         8614.014     0.333
   2   2p1/2  1/2   1   3     -31.68259749        45069.654    -0.332
   2   2p3/2  3/2  -2   2     -31.25953736        25846.577     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36482691       -21218.311    -1.000
   2   3s1/2  1/2  -1   3      -3.36450689        21218.228     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.63305864        -2965.640    -1.000
   2   3p3/2 -1/2  -2   4      -1.63295267         -994.077    -0.327
   2   3p1/2 -1/2   1   5      -1.68092806        -5180.327     0.327
   2   3p3/2  1/2  -2   3      -1.63284716          983.114     0.339
   2   3p1/2  1/2   1   3      -1.68103372         5191.309    -0.339
   2   3p3/2  3/2  -2   3      -1.63274211         2965.618     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.511
                                      (S)             0.515
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000256

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700255     -2023733.225    -0.991
   3   1s1/2  1/2  -1   2    -392.02699794      2023733.290     0.991
                                                      0.066    -0.000

   3   2s1/2 -1/2  -1   7     -42.98252270      -180156.824    -0.998
   3   2s1/2  1/2  -1   3     -42.98208706       180159.209     0.998
                                                      2.385    -0.000

   3   2p3/2 -3/2  -2   9     -35.58654941       -30275.922    -0.998
   3   2p3/2 -1/2  -2   3     -35.58643474       -10097.636    -0.332
   3   2p1/2 -1/2   1   5     -36.10661413       -53008.133     0.331
   3   2p3/2  1/2  -2   3     -35.58632011        10086.457     0.333
   3   2p1/2  1/2   1   3     -36.10672639        53018.903    -0.332
   3   2p3/2  3/2  -2   3     -35.58620554        30276.325     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93004650       -25385.983    -1.000
   3   3s1/2  1/2  -1   3      -3.92891255        25385.252     1.000
                                                     -0.731     0.000

   3   3p3/2 -3/2  -2  14      -2.01258141        -3598.701    -1.000
   3   3p3/2 -1/2  -2   4      -2.01220678        -1218.308    -0.317
   3   3p1/2 -1/2   1   5      -2.07326100        -6302.229     0.317
   3   3p3/2  1/2  -2   3      -2.01183670         1181.733     0.349
   3   3p1/2  1/2   1   3      -2.07363216         6338.970    -0.349
   3   3p3/2  3/2  -2   3      -2.01147102         3598.530     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.710
                                      (S)             1.719
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000347

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253357     -2312158.964    -0.990
   4   1s1/2  1/2  -1   2    -430.20252528      2312159.102     0.990
                                                      0.138    -0.000

   4   2s1/2 -1/2  -1   7     -48.04848737      -209106.624    -0.998
   4   2s1/2  1/2  -1   3     -48.04769686       209111.002     0.998
                                                      4.378    -0.000

   4   2p3/2 -3/2  -2   9     -40.10301231       -35186.074    -0.998
   4   2p3/2 -1/2  -2   3     -40.10280523       -11738.464    -0.332
   4   2p1/2 -1/2   1   5     -40.73619169       -61873.666     0.331
   4   2p3/2  1/2  -2   3     -40.10259829        11719.193     0.334
   4   2p1/2  1/2   1   3     -40.73639410        61892.187    -0.332
   4   2p3/2  3/2  -2   3     -40.10239149        35186.813     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.48870292       -29939.696    -1.000
   4   3s1/2  1/2  -1   3      -4.48684257        29937.830     1.000
                                                     -1.867     0.000

   4   3p3/2 -3/2  -2  14      -2.38174511        -4284.314    -1.000
   4   3p3/2 -1/2  -2   4      -2.38113223        -1457.466    -0.312
   4   3p1/2 -1/2   1   5      -2.45724714        -7532.168     0.312
   4   3p3/2  1/2  -2   3      -2.38052910         1400.567     0.354
   4   3p1/2  1/2   1   3      -2.45785295         7589.485    -0.354
   4   3p3/2  3/2  -2   3      -2.37993528         4283.894     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.637
                                      (S)             2.649
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000225

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524592      -345275.722    -0.997
   5   1s1/2  1/2  -1   2    -109.41524758       345275.729     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173661       -23352.221    -1.000
   5   2s1/2  1/2  -1   2      -6.77173687        23352.230     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269697        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269696        -1182.499    -0.333
   5   2p1/2 -1/2   1   6      -4.01505477        -6011.261     0.333
   5   2p3/2  1/2  -2   5      -3.98269696         1182.499     0.333
   5   2p1/2  1/2   1   4      -4.01505476         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269696         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000676     -1761353.554    -0.992
   6   1s1/2  1/2  -1   2    -355.65000263      1761353.573     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296237      -154128.577    -0.999
   6   2s1/2  1/2  -1   2     -38.16294673       154128.643     0.999
                                                      0.065    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556536       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556067        -8615.516    -0.333
   6   2p1/2 -1/2   1   5     -31.71854398       -45066.720     0.332
   6   2p3/2  1/2  -2   3     -31.29555597         8615.035     0.333
   6   2p1/2  1/2   1   3     -31.71854862        45067.190    -0.332
   6   2p3/2  3/2  -2   2     -31.29555128        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337285       -21260.946    -1.000
   6   3s1/2  1/2  -1   3      -3.39332327        21260.967     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936503        -2975.532    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934772         -992.744    -0.332
   6   3p1/2 -1/2   1   5      -1.70761307        -5201.857     0.332
   6   3p3/2  1/2  -2   3      -1.65933041          990.950     0.334
   6   3p1/2  1/2   1   3      -1.70763033         5203.641    -0.334
   6   3p3/2  3/2  -2   3      -1.65931312         2975.542     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000082

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757237     -2023733.673    -0.991
   7   1s1/2  1/2  -1   2    -392.05756977      2023733.670     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351342      -180158.441    -0.998
   7   2s1/2  1/2  -1   3     -43.01362848       180157.793     0.998
                                                     -0.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61750815       -30276.021    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753791       -10090.538    -0.333
   7   2p1/2 -1/2   1   5     -36.13785658       -53014.627     0.332
   7   2p3/2  1/2  -2   3     -35.61756767        10093.440     0.333
   7   2p1/2  1/2   1   3     -36.13782746        53011.836    -0.332
   7   2p3/2  3/2  -2   2     -35.61759744        30275.911     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95568617       -25417.285    -1.000
   7   3s1/2  1/2  -1   3      -3.95598048        25417.514     1.000
                                                      0.229    -0.000

   7   3p3/2 -3/2  -2  14      -2.03670094        -3606.361    -1.000
   7   3p3/2 -1/2  -2   3      -2.03679587        -1197.459    -0.337
   7   3p1/2 -1/2   1   5      -2.09846795        -6338.996     0.337
   7   3p3/2  1/2  -2   3      -2.03689109         1206.864     0.329
   7   3p1/2  1/2   1   3      -2.09837237         6329.534    -0.329
   7   3p3/2  3/2  -2   3      -2.03698661         3606.419     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.419
                                      (S)            -0.422
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142844     -2312162.795    -0.990
   8   1s1/2  1/2  -1   2    -430.22144027      2312162.400     0.990
                                                     -0.394     0.000

   8   2s1/2 -1/2  -1   7     -48.06454922      -209117.151    -0.998
   8   2s1/2  1/2  -1   3     -48.06696296       209103.716     0.998
                                                    -13.435     0.000

   8   2p3/2 -3/2  -2   9     -40.11950965       -35188.000    -0.998
   8   2p3/2 -1/2  -2   3     -40.12013870       -11699.739    -0.335
   8   2p1/2 -1/2   1   5     -40.75436418       -61911.749     0.334
   8   2p3/2  1/2  -2   3     -40.12076897        11758.429     0.330
   8   2p1/2  1/2   1   3     -40.75374786        61855.363    -0.329
   8   2p3/2  3/2  -2   3     -40.12140046        35185.731     0.998
                                                      0.034     0.000

   8   3s1/2 -1/2  -1  11      -4.50080743       -29951.700    -1.000
   8   3s1/2  1/2  -1   3      -4.50646505        29957.550     1.000
                                                      5.850    -0.000

   8   3p3/2 -3/2  -2  14      -2.39312132        -4287.719    -1.000
   8   3p3/2 -1/2  -2   4      -2.39486827        -1351.918    -0.395
   8   3p1/2 -1/2   1   5      -2.47367128        -7647.230     0.394
   8   3p3/2  1/2  -2   4      -2.39669671         1525.050     0.267
   8   3p1/2  1/2   1   4      -2.47183442         7472.775    -0.267
   8   3p3/2  3/2  -2   3      -2.39861920         4289.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.945
                                      (S)            -7.980
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000523


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341231612
                  INT       -0.0341231612     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000722303
                  INT       -0.0000722303     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026036
                  INT        0.0000026036     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119501609
                  INT       -0.0119501609     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006766365
                  INT       -0.0006766365     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000325975
                  INT       -0.0000325975     RAT   1.0000000000
 IT   3  charge   DNS        0.0100744361
                  INT        0.0100744361     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015655911
                  INT       -0.0015655911     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000253887
                  INT        0.0000253887     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373476
                  INT        0.0164373476     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013531343
                  INT       -0.0013531343     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000046170
                  INT       -0.0000046170     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338864330
                  INT       -0.0338864330     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001209222
                  INT       -0.0001209222     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005342
                  INT        0.0000005342     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561865035
                  INT       -0.0561865035     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004025971
                  INT       -0.0004025971     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016215
                  INT        0.0000016215     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559373700
                  INT       -0.0559373700     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001365309
                  INT       -0.0001365309     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000380409
                  INT       -0.0000380409     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451402336
                  INT       -0.0451402336     RAT   1.0000000000
 IT   8  spin     DNS        0.0020374355
                  INT        0.0020374355     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002173591
                  INT       -0.0002173591     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999905870
 <SCF>:     TOTDOSEF    27.2930013350  TOTDOSEFX   27.2930013350

 <CHRDNS>:  TOTNOS       8.9999905870  DQ          -0.0000094130
 <CHRDNS>:  TOTDOS      27.2930013350  TOTDOSX     27.2930013350


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000941 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.70086921


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0008  -0.0002  -0.00000  0.00000    -0.57 s      0.00
  p    1.3716   1.5323    0.0110  -0.0004   0.00017 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0173   0.0003  -0.00039 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0038   0.0002  -0.00006  0.00000   -0.00
 sum   3.1743   2.9603    0.0328   0.0000  -0.00028 -0.00000    -0.58 v+c   -0.58
 E_band         1.28608774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0007  -0.0002  -0.00000  0.00000    -1.06 s      0.51
  p    2.3174   0.6544   -0.0024  -0.0004  -0.00003 -0.00002    -0.02 ns    -0.00
  d   17.4616   2.6101   -0.3093  -0.0055   0.01698 -0.00011    -0.01 cor    0.51
  f    0.3589   0.0666    0.0035   0.0002  -0.00002  0.00001   -0.00
 sum  20.2666   3.8943   -0.3074  -0.0059   0.01693 -0.00012    -1.09 v+c   -0.58
 E_band         2.23386703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.6069    0.0008  -0.0003  -0.00000  0.00000    -1.89 s      1.72
  p    2.1345   0.7211    0.0018  -0.0006   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9404   3.5947   -0.0967  -0.0181   0.00486  0.00026     0.13 cor    1.71
  f    0.3474   0.0633    0.0035   0.0002  -0.00002  0.00001   -0.00
 sum  18.5467   4.9860   -0.0907  -0.0188   0.00484  0.00025    -1.77 v+c   -0.06
 E_band         2.88150092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0008  -0.0004  -0.00000  0.00000    -2.41 s      2.65
  p    2.0655   0.7643    0.0034  -0.0007   0.00003 -0.00001    -0.00 ns    -0.01
  d   13.5910   4.5968    0.0892  -0.0275  -0.00298  0.00023     0.20 cor    2.64
  f    0.3357   0.0605    0.0034   0.0002  -0.00002  0.00001   -0.00
 sum  16.1159   6.0630    0.0968  -0.0284  -0.00298  0.00023    -2.22 v+c    0.42
 E_band         3.50840371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0038   0.0001  -0.00000 -0.00000     0.41 s      0.02
  p    1.3043   1.5378    0.0105  -0.0001  -0.00016  0.00000     0.00 ns     0.00
  d    1.7616   0.3788   -0.0037  -0.0006   0.00036 -0.00000     0.01 cor    0.02
  f    0.2958   0.0634    0.0001  -0.0002   0.00001 -0.00000    0.00
 sum   3.6049   3.0176    0.0107  -0.0008   0.00022 -0.00000     0.41 v+c    0.43
 E_band         1.25933947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0029  -0.0001  -0.00000  0.00000    -0.26 s      0.11
  p    1.6827   0.7343    0.0063  -0.0005  -0.00022  0.00000     0.01 ns    -0.00
  d   10.6700   2.5892    0.1062  -0.0010  -0.00522  0.00001     0.01 cor    0.10
  f    0.3234   0.0693    0.0003  -0.0002   0.00001 -0.00000    0.00
 sum  12.8720   3.9424    0.1157  -0.0017  -0.00543  0.00001    -0.25 v+c   -0.14
 E_band         2.15476133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0030   0.0000  -0.00000 -0.00000     0.15 s     -0.42
  p    1.6110   0.7912    0.0071  -0.0004  -0.00022  0.00000     0.00 ns     0.00
  d   15.8835   3.5849    0.2014   0.0049  -0.00758 -0.00019    -0.07 cor   -0.42
  f    0.3104   0.0663    0.0002  -0.0002   0.00001 -0.00000    0.00
 sum  18.0050   5.0325    0.2118   0.0043  -0.00778 -0.00019     0.09 v+c   -0.33
 E_band         2.79587138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0031   0.0008  -0.00000 -0.00000     4.48 s     -7.98
  p    1.6035   0.8218    0.0065   0.0007  -0.00020 -0.00001    -0.02 ns     0.03
  d   21.6406   4.6092    0.4040   0.0811   0.02241 -0.00131    -0.85 cor   -7.95
  f    0.2980   0.0633    0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  23.7489   6.1126    0.4139   0.0824   0.02222 -0.00131     3.61 v+c   -4.33
 E_band         3.44863119 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2930   9.0000             0.0073           -0.00025
 E_band         4.87956446 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960346560281270     
 <SCF>:   QEL    21.894340186018894     
 <SCF>:   QEL    22.985991491794152     
 <SCF>:   QEL    24.062951940824782     
 <SCF>:   QEL    13.017554525598630     
 <SCF>:   QEL    21.942434755467286     
 <SCF>:   QEL    23.032462834233236     
 <SCF>:   QEL    24.112575001278682     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96035  -0.03965  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11258   0.11258  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.5054D-05     B =  1.4960D-05
     rms-error for type  2:  V =  1.1294D-04     B =  4.1454D-05
     rms-error for type  3:  V =  4.4473D-05     B =  7.2034D-05
     rms-error for type  4:  V =  1.9453D-05     B =  1.4124D-04
     rms-error for type  5:  V =  6.5066D-05     B =  1.9557D-05
     rms-error for type  6:  V =  6.7755D-05     B =  1.2339D-05
     rms-error for type  7:  V =  6.6082D-05     B =  8.3713D-05
     rms-error for type  8:  V =  2.6238D-04     B =  1.6862D-04
     iter. 152     average:  V =  2.6238D-04     B =  1.6862D-04

     execution time for last iteration        13.418 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 152 ERR 0.262E-03 0.169E-03 EF  0.70087  0.00000 D  27.293 M   0.0073  -0.0002
     ETOT      -3090.30455577    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386340     2     2    core     -
          Al     1  13   2  s  1/2      -6.750483     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364667     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.026994     2     2    core     -
          V      3  23   2  s  1/2     -42.982305     2     4    core     -
          V      3  23   2  p  1/2     -36.106669
          V      3  23   2  p  3/2     -35.586377     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202528     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736294
          Cr     4  24   2  p  3/2     -40.102703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015060
          Al     5  13   2  p  3/2      -3.982702     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650015     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162958     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718551
          Ti     6  22   2  p  3/2     -31.295563     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057583     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617559     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221419     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065756     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754053
          Cr     8  24   2  p  3/2     -40.120453     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503645     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472673
          Cr     8  24   3  p  3/2      -2.395878     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634346      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38633747       345271.230     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048635       -23336.117    -1.000
   1   2s1/2  1/2  -1   2      -6.75047979        23336.114     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96122630        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122372        -1181.452    -0.333
   1   2p1/2 -1/2   1   5      -3.99354113        -6004.560     0.333
   1   2p3/2  1/2  -2   3      -3.96122113         1180.978     0.333
   1   2p1/2  1/2   1   3      -3.99354371         6005.034    -0.333
   1   2p3/2  3/2  -2   2      -3.96121855         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634438     -1761355.691    -0.992
   2   1s1/2  1/2  -1   2    -355.61634134      1761355.706     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674857      -154129.849    -0.999
   2   2s1/2  1/2  -1   3     -38.12665939       154130.321     0.999
                                                      0.472    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961583       -25846.486    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959196        -8616.731    -0.333
   2   2p1/2 -1/2   1   5     -31.68257025       -45067.025     0.332
   2   2p3/2  1/2  -2   3     -31.25956810         8614.288     0.333
   2   2p1/2  1/2   1   3     -31.68259367        45069.387    -0.332
   2   2p3/2  3/2  -2   2     -31.25954423        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36479733       -21218.304    -1.000
   2   3s1/2  1/2  -1   3      -3.36453635        21218.236     1.000
                                                     -0.067     0.000

   2   3p3/2 -3/2  -2  14      -1.63302930        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63294293         -993.049    -0.328
   2   3p1/2 -1/2   1   5      -1.68093749        -5181.357     0.328
   2   3p3/2  1/2  -2   3      -1.63285688          984.107     0.338
   2   3p1/2  1/2   1   3      -1.68102367         5190.314    -0.338
   2   3p3/2  3/2  -2   3      -1.63277113         2965.620     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.417
                                      (S)             0.420
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000209

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699640     -2023733.223    -0.991
   3   1s1/2  1/2  -1   2    -392.02699243      2023733.277     0.991
                                                      0.054    -0.000

   3   2s1/2 -1/2  -1   7     -42.98248307      -180157.032    -0.998
   3   2s1/2  1/2  -1   3     -42.98212618       180158.985     0.998
                                                      1.952    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651751       -30275.956    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642355       -10096.624    -0.332
   3   2p1/2 -1/2   1   5     -36.10662335       -53009.103     0.331
   3   2p3/2  1/2  -2   3     -35.58632962        10087.464     0.333
   3   2p1/2  1/2   1   3     -36.10671534        53017.929    -0.332
   3   2p3/2  3/2  -2   3     -35.58623573        30276.286     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92994567       -25385.914    -1.000
   3   3s1/2  1/2  -1   3      -3.92901660        25385.318     1.000
                                                     -0.596     0.000

   3   3p3/2 -3/2  -2  14      -2.01248271        -3598.685    -1.000
   3   3p3/2 -1/2  -2   4      -2.01217639        -1214.846    -0.320
   3   3p1/2 -1/2   1   5      -2.07329458        -6305.706     0.320
   3   3p3/2  1/2  -2   3      -2.01187313         1184.878     0.346
   3   3p1/2  1/2   1   3      -2.07359873         6335.810    -0.346
   3   3p3/2  3/2  -2   3      -2.01157282         3598.546     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.402
                                      (S)             1.410
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000285

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253137     -2312158.969    -0.990
   4   1s1/2  1/2  -1   2    -430.20252425      2312159.083     0.990
                                                      0.114    -0.000

   4   2s1/2 -1/2  -1   7     -48.04841817      -209107.013    -0.998
   4   2s1/2  1/2  -1   3     -48.04776806       209110.611     0.998
                                                      3.599    -0.000

   4   2p3/2 -3/2  -2   9     -40.10295809       -35186.139    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278777       -11736.750    -0.332
   4   2p1/2 -1/2   1   5     -40.73621044       -61875.312     0.331
   4   2p3/2  1/2  -2   3     -40.10261754        11720.898     0.333
   4   2p1/2  1/2   1   3     -40.73637694        61890.547    -0.332
   4   2p3/2  3/2  -2   3     -40.10244741        35186.747     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48853940       -29939.527    -1.000
   4   3s1/2  1/2  -1   3      -4.48700984        29937.991     1.000
                                                     -1.536     0.000

   4   3p3/2 -3/2  -2  14      -2.38158604        -4284.276    -1.000
   4   3p3/2 -1/2  -2   4      -2.38108356        -1452.087    -0.316
   4   3p1/2 -1/2   1   5      -2.45729973        -7537.583     0.316
   4   3p3/2  1/2  -2   3      -2.38058765         1405.310     0.350
   4   3p1/2  1/2   1   3      -2.45779786         7584.704    -0.350
   4   3p3/2  3/2  -2   3      -2.38009805         4283.930     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.167
                                      (S)             2.177
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000185

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525329      -345275.731    -0.997
   5   1s1/2  1/2  -1   2    -109.41525453       345275.737     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174259       -23352.219    -1.000
   5   2s1/2  1/2  -1   1      -6.77174265        23352.226     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270255        -3547.496    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270248        -1182.505    -0.333
   5   2p1/2 -1/2   1   6      -4.01506022        -6011.255     0.333
   5   2p3/2  1/2  -2   5      -3.98270242         1182.493     0.333
   5   2p1/2  1/2   1   3      -4.01506028         6011.264    -0.333
   5   2p3/2  3/2  -2   2      -3.98270236         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001650     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001308      1761353.581     0.992
                                                      0.015    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296568      -154128.590    -0.999
   6   2s1/2  1/2  -1   2     -38.16295071       154128.656     0.999
                                                      0.065    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556929       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556487        -8615.502    -0.333
   6   2p1/2 -1/2   1   5     -31.71854851       -45066.739     0.332
   6   2p3/2  1/2  -2   3     -31.29556045         8615.050     0.333
   6   2p1/2  1/2   1   3     -31.71855288        45067.181    -0.332
   6   2p3/2  3/2  -2   2     -31.29555603        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337297       -21260.944    -1.000
   6   3s1/2  1/2  -1   3      -3.39332597        21260.960     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936506        -2975.532    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934876         -992.691    -0.332
   6   3p1/2 -1/2   1   5      -1.70761511        -5201.908     0.332
   6   3p3/2  1/2  -2   3      -1.65933247          991.002     0.334
   6   3p1/2  1/2   1   3      -1.70763136         5203.589    -0.334
   6   3p3/2  3/2  -2   3      -1.65931619         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000072

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758376     -2023733.681    -0.991
   7   1s1/2  1/2  -1   2    -392.05758154      2023733.679     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353151      -180158.387    -0.998
   7   2s1/2  1/2  -1   3     -43.01362213       180157.876     0.998
                                                     -0.511     0.000

   7   2p3/2 -3/2  -2   9     -35.61752421       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754763       -10090.848    -0.333
   7   2p1/2 -1/2   1   5     -36.13786008       -53014.334     0.332
   7   2p3/2  1/2  -2   3     -35.61757105        10093.132     0.333
   7   2p1/2  1/2   1   3     -36.13783717        53012.139    -0.332
   7   2p3/2  3/2  -2   2     -35.61759447        30275.926     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571936       -25417.308    -1.000
   7   3s1/2  1/2  -1   3      -3.95595107        25417.489     1.000
                                                      0.181    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673331        -3606.367    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680808        -1198.448    -0.336
   7   3p1/2 -1/2   1   5      -2.09845962        -6338.001     0.336
   7   3p3/2  1/2  -2   3      -2.03688303         1205.851     0.330
   7   3p1/2  1/2   1   3      -2.09838439         6330.553    -0.330
   7   3p3/2  3/2  -2   3      -2.03695816         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.330
                                      (S)            -0.332
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22141377     -2312162.740    -0.990
   8   1s1/2  1/2  -1   2    -430.22142361      2312162.409     0.990
                                                     -0.332     0.000

   8   2s1/2 -1/2  -1   7     -48.06473956      -209116.060    -0.998
   8   2s1/2  1/2  -1   3     -48.06677294       209104.741     0.998
                                                    -11.319     0.000

   8   2p3/2 -3/2  -2   9     -40.11965700       -35187.814    -0.998
   8   2p3/2 -1/2  -2   3     -40.12018706       -11704.324    -0.335
   8   2p1/2 -1/2   1   5     -40.75431344       -61907.330     0.334
   8   2p3/2  1/2  -2   3     -40.12071800        11753.764     0.330
   8   2p1/2  1/2   1   3     -40.75379426        61859.831    -0.329
   8   2p3/2  3/2  -2   3     -40.12124980        35185.902     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.50126194       -29952.172    -1.000
   8   3s1/2  1/2  -1   3      -4.50602831        29957.097     1.000
                                                      4.926    -0.000

   8   3p3/2 -3/2  -2  14      -2.39356257        -4287.826    -1.000
   8   3p3/2 -1/2  -2   4      -2.39504547        -1362.986    -0.385
   8   3p1/2 -1/2   1   5      -2.47350996        -7636.064     0.385
   8   3p3/2  1/2  -2   4      -2.39658693         1508.757     0.278
   8   3p1/2  1/2   1   4      -2.47196141         7489.178    -0.278
   8   3p3/2  3/2  -2   3      -2.39819446         4288.941     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.696
                                      (S)            -6.725
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000441


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341253328
                  INT       -0.0341253328     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000613367
                  INT       -0.0000613367     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000021931
                  INT        0.0000021931     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119390558
                  INT       -0.0119390558     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005650530
                  INT       -0.0005650530     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000278475
                  INT       -0.0000278475     RAT   1.0000000000
 IT   3  charge   DNS        0.0100751908
                  INT        0.0100751908     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013101142
                  INT       -0.0013101142     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000209879
                  INT        0.0000209879     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364296
                  INT        0.0164364296     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011364514
                  INT       -0.0011364514     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037139
                  INT       -0.0000037139     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338872076
                  INT       -0.0338872076     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001017918
                  INT       -0.0001017918     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004263
                  INT        0.0000004263     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561903435
                  INT       -0.0561903435     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003403852
                  INT       -0.0003403852     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012210
                  INT        0.0000012210     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559459347
                  INT       -0.0559459347     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001226642
                  INT       -0.0001226642     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000317691
                  INT       -0.0000317691     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451718564
                  INT       -0.0451718564     RAT   1.0000000000
 IT   8  spin     DNS        0.0017043295
                  INT        0.0017043295     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001829736
                  INT       -0.0001829736     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000176028
 <SCF>:     TOTDOSEF    27.2915773906  TOTDOSEFX   27.2915773906

 <CHRDNS>:  TOTNOS       9.0000176028  DQ           0.0000176028
 <CHRDNS>:  TOTDOS      27.2915773906  TOTDOSX     27.2915773906


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001760 els.
 E_F CORRECTION     -0.00000064
 NEW FERMI ENERGY    0.70086856


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0007  -0.0002  -0.00000  0.00000    -0.48 s      0.00
  p    1.3715   1.5323    0.0091  -0.0003   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0145   0.0003  -0.00033 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0031   0.0002  -0.00005  0.00000   -0.00
 sum   3.1741   2.9603    0.0274   0.0000  -0.00024 -0.00000    -0.49 v+c   -0.49
 E_band         1.28608259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0006  -0.0002  -0.00000  0.00000    -0.89 s      0.42
  p    2.3171   0.6544   -0.0022  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4592   2.6102   -0.2594  -0.0046   0.01427 -0.00009    -0.01 cor    0.42
  f    0.3589   0.0666    0.0030   0.0002  -0.00002  0.00001   -0.00
 sum  20.2639   3.8944   -0.2581  -0.0049   0.01423 -0.00010    -0.91 v+c   -0.50
 E_band         2.23387627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.57 s      1.41
  p    2.1342   0.7211    0.0013  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9383   3.5947   -0.0823  -0.0150   0.00422  0.00021     0.11 cor    1.40
  f    0.3474   0.0633    0.0029   0.0002  -0.00002  0.00001   -0.00
 sum  18.5442   4.9860   -0.0775  -0.0156   0.00421  0.00021    -1.47 v+c   -0.07
 E_band         2.88150172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0007  -0.0003  -0.00000  0.00000    -2.00 s      2.18
  p    2.0653   0.7643    0.0027  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5895   4.5968    0.0732  -0.0227  -0.00235  0.00019     0.17 cor    2.17
  f    0.3357   0.0605    0.0028   0.0002  -0.00002  0.00001   -0.00
 sum  16.1141   6.0630    0.0794  -0.0235  -0.00235  0.00019    -1.84 v+c    0.33
 E_band         3.50840425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0032   0.0001  -0.00000 -0.00000     0.33 s      0.01
  p    1.3042   1.5378    0.0087  -0.0001  -0.00013  0.00000     0.00 ns     0.00
  d    1.7614   0.3788   -0.0032  -0.0005   0.00029 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6046   3.0176    0.0087  -0.0007   0.00017 -0.00000     0.34 v+c    0.35
 E_band         1.25933649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0024  -0.0001  -0.00000  0.00000    -0.23 s      0.10
  p    1.6825   0.7343    0.0051  -0.0004  -0.00018  0.00000     0.01 ns    -0.00
  d   10.6693   2.5892    0.0882  -0.0009  -0.00436  0.00001     0.00 cor    0.10
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8711   3.9424    0.0959  -0.0015  -0.00453  0.00001    -0.22 v+c   -0.12
 E_band         2.15475813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0025   0.0000  -0.00000 -0.00000     0.11 s     -0.33
  p    1.6108   0.7912    0.0058  -0.0003  -0.00018  0.00000     0.00 ns     0.00
  d   15.8827   3.5849    0.1675   0.0039  -0.00634 -0.00016    -0.06 cor   -0.33
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0040   5.0325    0.1760   0.0034  -0.00651 -0.00016     0.06 v+c   -0.27
 E_band         2.79586428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0026   0.0006  -0.00000 -0.00000     3.77 s     -6.72
  p    1.6033   0.8217    0.0053   0.0006  -0.00017 -0.00001    -0.01 ns     0.03
  d   21.6432   4.6092    0.3391   0.0682   0.01886 -0.00110    -0.71 cor   -6.70
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7512   6.1125    0.3472   0.0694   0.01870 -0.00111     3.04 v+c   -3.66
 E_band         3.44862912 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2916   9.0000             0.0062           -0.00021
 E_band         4.87955868 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960344463686823     
 <SCF>:   QEL    21.894355628927304     
 <SCF>:   QEL    22.986000585991881     
 <SCF>:   QEL    24.062958561658562     
 <SCF>:   QEL    13.017556414802305     
 <SCF>:   QEL    21.942438898199391     
 <SCF>:   QEL    23.032465036068295     
 <SCF>:   QEL    24.112548552893440     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455560

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.0879D-05     B =  9.1438D-06
     rms-error for type  2:  V =  1.3158D-05     B =  5.8448D-05
     rms-error for type  3:  V =  2.9502D-05     B =  8.7559D-05
     rms-error for type  4:  V =  1.8937D-05     B =  1.4419D-04
     rms-error for type  5:  V =  2.3179D-05     B =  2.7225D-05
     rms-error for type  6:  V =  6.1003D-05     B =  1.6140D-05
     rms-error for type  7:  V =  4.0421D-05     B =  7.2473D-05
     rms-error for type  8:  V =  1.5319D-04     B =  1.2096D-04
     iter. 153     average:  V =  1.5319D-04     B =  1.4419D-04

     execution time for last iteration        13.578 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 153 ERR 0.153E-03 0.144E-03 EF  0.70087 -0.00000 D  27.292 M   0.0062  -0.0002
     ETOT      -3090.30455560    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616342     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.026997     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015062
          Al     5  13   2  p  3/2      -3.982704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650018     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162961     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057585     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137851
          V      7  23   2  p  3/2     -35.617562     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221424     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065762     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754059
          Cr     8  24   2  p  3/2     -40.120459     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634494      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38633937       345271.230     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048735       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048124        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122729        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122488        -1181.436    -0.333
   1   2p1/2 -1/2   1   5      -3.99354247        -6004.577     0.333
   1   2p3/2  1/2  -2   3      -3.96122247         1180.994     0.333
   1   2p1/2  1/2   1   3      -3.99354488         6005.019    -0.333
   1   2p3/2  3/2  -2   2      -3.96122006         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634392     -1761355.692    -0.992
   2   1s1/2  1/2  -1   2    -355.61634103      1761355.706     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674347      -154129.874    -0.999
   2   2s1/2  1/2  -1   3     -38.12666354       154130.296     0.999
                                                      0.422    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961168       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959027        -8616.605    -0.333
   2   2p1/2 -1/2   1   5     -31.68257099       -45067.146     0.332
   2   2p3/2  1/2  -2   3     -31.25956886         8614.413     0.333
   2   2p1/2  1/2   1   3     -31.68259200        45069.266    -0.332
   2   2p3/2  3/2  -2   2     -31.25954745        25846.562     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478308       -21218.300    -1.000
   2   3s1/2  1/2  -1   3      -3.36454931        21218.240     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.63301520        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293786         -992.576    -0.329
   2   3p1/2 -1/2   1   5      -1.68094127        -5181.831     0.329
   2   3p3/2  1/2  -2   3      -1.63286077          984.566     0.338
   2   3p1/2  1/2   1   3      -1.68101847         5189.854    -0.337
   2   3p3/2  3/2  -2   3      -1.63278393         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.373
                                      (S)             0.376
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000187

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699886     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02699515      2023733.275     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246844      -180157.126    -0.998
   3   2s1/2  1/2  -1   3     -42.98214509       180158.894     0.998
                                                      1.768    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650649       -30275.972    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642136       -10096.194    -0.332
   3   2p1/2 -1/2   1   5     -36.10662987       -53009.518     0.331
   3   2p3/2  1/2  -2   3     -35.58633624        10087.893     0.333
   3   2p1/2  1/2   1   3     -36.10671323        53017.516    -0.332
   3   2p3/2  3/2  -2   3     -35.58625116        30276.271     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990303       -25385.889    -1.000
   3   3s1/2  1/2  -1   3      -3.92906120        25385.350     1.000
                                                     -0.539     0.000

   3   3p3/2 -3/2  -2  14      -2.01244089        -3598.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216359        -1213.382    -0.321
   3   3p1/2 -1/2   1   5      -2.07330921        -6307.178     0.321
   3   3p3/2  1/2  -2   3      -2.01188878         1186.227     0.345
   3   3p1/2  1/2   1   3      -2.07358482         6334.456    -0.345
   3   3p3/2  3/2  -2   3      -2.01161640         3598.553     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.272
                                      (S)             1.279
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000259

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253469     -2312158.975    -0.990
   4   1s1/2  1/2  -1   2    -430.20252815      2312159.079     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838904      -209107.193    -0.998
   4   2s1/2  1/2  -1   3     -48.04780324       209110.435     0.998
                                                      3.242    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293597       -35186.170    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278249       -11735.965    -0.332
   4   2p1/2 -1/2   1   5     -40.73622177       -61876.067     0.331
   4   2p3/2  1/2  -2   3     -40.10262909        11721.679     0.333
   4   2p1/2  1/2   1   3     -40.73637182        61889.797    -0.332
   4   2p3/2  3/2  -2   3     -40.10247575        35186.717     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48846504       -29939.456    -1.000
   4   3s1/2  1/2  -1   3      -4.48708663        29938.074     1.000
                                                     -1.382     0.000

   4   3p3/2 -3/2  -2  14      -2.38151364        -4284.260    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106137        -1449.652    -0.318
   4   3p1/2 -1/2   1   5      -2.45732422        -7540.037     0.317
   4   3p3/2  1/2  -2   3      -2.38061442         1407.496     0.349
   4   3p1/2  1/2   1   3      -2.45777316         7582.503    -0.348
   4   3p3/2  3/2  -2   3      -2.38017260         4283.949     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.954
                                      (S)             1.963
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000167

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525519      -345275.732    -0.997
   5   1s1/2  1/2  -1   2    -109.41525621       345275.738     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174390       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77174382        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270388        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270377        -1182.509    -0.333
   5   2p1/2 -1/2   1   6      -4.01506147        -6011.251     0.333
   5   2p3/2  1/2  -2   3      -3.98270367         1182.489     0.333
   5   2p1/2  1/2   1   3      -4.01506157         6011.269    -0.333
   5   2p3/2  3/2  -2   2      -3.98270356         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001911     -1761353.567    -0.992
   6   1s1/2  1/2  -1   2    -355.65001600      1761353.581     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296806      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16295303       154128.658     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557165       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556726        -8615.501    -0.333
   6   2p1/2 -1/2   1   5     -31.71855094       -45066.741     0.332
   6   2p3/2  1/2  -2   3     -31.29556287         8615.051     0.333
   6   2p1/2  1/2   1   3     -31.71855527        45067.180    -0.332
   6   2p3/2  3/2  -2   2     -31.29555848        25845.834     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337417       -21260.948    -1.000
   6   3s1/2  1/2  -1   3      -3.39332724        21260.962     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936606        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934985         -992.687    -0.332
   6   3p1/2 -1/2   1   5      -1.70761630        -5201.913     0.332
   6   3p3/2  1/2  -2   3      -1.65933365          991.007     0.334
   6   3p1/2  1/2   1   3      -1.70763246         5203.586    -0.334
   6   3p3/2  3/2  -2   3      -1.65931746         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758638     -2023733.681    -0.991
   7   1s1/2  1/2  -1   2    -392.05758433      2023733.680     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354058      -180158.351    -0.998
   7   2s1/2  1/2  -1   2     -43.01361799       180157.914     0.998
                                                     -0.437     0.000

   7   2p3/2 -3/2  -2   9     -35.61753187       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755186       -10091.016    -0.333
   7   2p1/2 -1/2   1   5     -36.13786091       -53014.174     0.332
   7   2p3/2  1/2  -2   3     -35.61757184        10092.964     0.333
   7   2p1/2  1/2   1   3     -36.13784136        53012.300    -0.332
   7   2p3/2  3/2  -2   2     -35.61759183        30275.932     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573770       -25417.324    -1.000
   7   3s1/2  1/2  -1   3      -3.95593547        25417.479     1.000
                                                      0.156    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675111        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681491        -1198.987    -0.336
   7   3p1/2 -1/2   1   5      -2.09845533        -6337.461     0.336
   7   3p3/2  1/2  -2   3      -2.03687885         1205.302     0.330
   7   3p1/2  1/2   1   3      -2.09839115         6331.106    -0.330
   7   3p3/2  3/2  -2   3      -2.03694292         3606.410     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.281
                                      (S)            -0.282
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22141930     -2312162.726    -0.990
   8   1s1/2  1/2  -1   2    -430.22142833      2312162.421     0.990
                                                     -0.305     0.000

   8   2s1/2 -1/2  -1   7     -48.06482593      -209115.610    -0.998
   8   2s1/2  1/2  -1   3     -48.06669804       209105.189     0.998
                                                    -10.421     0.000

   8   2p3/2 -3/2  -2   9     -40.11972583       -35187.738    -0.998
   8   2p3/2 -1/2  -2   3     -40.12021391       -11706.271    -0.335
   8   2p1/2 -1/2   1   5     -40.75429838       -61905.459     0.334
   8   2p3/2  1/2  -2   3     -40.12070274        11751.789     0.331
   8   2p1/2  1/2   1   3     -40.75382037        61861.728    -0.330
   8   2p3/2  3/2  -2   3     -40.12119230        35185.978     0.998
                                                      0.027     0.000

   8   3s1/2 -1/2  -1  11      -4.50145566       -29952.375    -1.000
   8   3s1/2  1/2  -1   3      -4.50584395        29956.910     1.000
                                                      4.536    -0.000

   8   3p3/2 -3/2  -2  14      -2.39375073        -4287.872    -1.000
   8   3p3/2 -1/2  -2   4      -2.39512037        -1367.808    -0.381
   8   3p1/2 -1/2   1   5      -2.47344370        -7631.201     0.381
   8   3p3/2  1/2  -2   4      -2.39653990         1501.986     0.282
   8   3p1/2  1/2   1   4      -2.47201764         7495.998    -0.282
   8   3p3/2  3/2  -2   3      -2.39801518         4288.898     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.164
                                      (S)            -6.191
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000406


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259542
                  INT       -0.0341259542     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000566402
                  INT       -0.0000566402     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020150
                  INT        0.0000020150     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119365140
                  INT       -0.0119365140     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005168493
                  INT       -0.0005168493     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000258507
                  INT       -0.0000258507     RAT   1.0000000000
 IT   3  charge   DNS        0.0100748608
                  INT        0.0100748608     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011999214
                  INT       -0.0011999214     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000190778
                  INT        0.0000190778     RAT   1.0000000000
 IT   4  charge   DNS        0.0164362910
                  INT        0.0164362910     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010430440
                  INT       -0.0010430440     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032607
                  INT       -0.0000032607     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874194
                  INT       -0.0338874194     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000935577
                  INT       -0.0000935577     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003722
                  INT        0.0000003722     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561915491
                  INT       -0.0561915491     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003138270
                  INT       -0.0003138270     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010235
                  INT        0.0000010235     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559485313
                  INT       -0.0559485313     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001181457
                  INT       -0.0001181457     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000289721
                  INT       -0.0000289721     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451817629
                  INT       -0.0451817629     RAT   1.0000000000
 IT   8  spin     DNS        0.0015613966
                  INT        0.0015613966     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001682312
                  INT       -0.0001682312     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000147472
 <SCF>:     TOTDOSEF    27.2913652762  TOTDOSEFX   27.2913652762

 <CHRDNS>:  TOTNOS       9.0000147472  DQ           0.0000147472
 <CHRDNS>:  TOTDOS      27.2913652762  TOTDOSX     27.2913652762


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001475 els.
 E_F CORRECTION     -0.00000054
 NEW FERMI ENERGY    0.70086802


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0083  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00005  0.00000   -0.00
 sum   3.1741   2.9603    0.0251  -0.0000  -0.00022 -0.00000    -0.45 v+c   -0.45
 E_band         1.28607982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.38
  p    2.3170   0.6544   -0.0022  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2378  -0.0042   0.01311 -0.00009    -0.01 cor    0.37
  f    0.3589   0.0666    0.0027   0.0002  -0.00002  0.00001   -0.00
 sum  20.2630   3.8943   -0.2368  -0.0045   0.01307 -0.00009    -0.84 v+c   -0.46
 E_band         2.23386815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.44 s      1.28
  p    2.1341   0.7211    0.0010  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0759  -0.0136   0.00394  0.00019     0.10 cor    1.27
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0716  -0.0142   0.00394  0.00019    -1.35 v+c   -0.08
 E_band         2.88149421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.82 s      1.96
  p    2.0652   0.7643    0.0023  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5892   4.5968    0.0660  -0.0206  -0.00204  0.00018     0.15 cor    1.95
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1137   6.0630    0.0716  -0.0213  -0.00204  0.00017    -1.67 v+c    0.28
 E_band         3.50839737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3042   1.5378    0.0079  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0030  -0.0005   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0079  -0.0006   0.00015 -0.00000     0.31 v+c    0.32
 E_band         1.25933411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.22 s      0.10
  p    1.6825   0.7343    0.0046  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6691   2.5892    0.0803  -0.0008  -0.00398  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0873  -0.0014  -0.00414  0.00001    -0.21 v+c   -0.11
 E_band         2.15475378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023  -0.0000  -0.00000 -0.00000     0.08 s     -0.28
  p    1.6108   0.7912    0.0052  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8826   3.5849    0.1527   0.0034  -0.00580 -0.00014    -0.05 cor   -0.28
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0038   5.0325    0.1603   0.0030  -0.00596 -0.00014     0.04 v+c   -0.24
 E_band         2.79585950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.46 s     -6.19
  p    1.6033   0.8217    0.0047   0.0006  -0.00016 -0.00001    -0.01 ns     0.03
  d   21.6442   4.6092    0.3112   0.0627   0.01736 -0.00101    -0.66 cor   -6.16
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7522   6.1126    0.3185   0.0638   0.01722 -0.00102     2.79 v+c   -3.37
 E_band         3.44865039 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2914   9.0000             0.0057           -0.00019
 E_band         4.87955493 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343158577725     
 <SCF>:   QEL    21.894343858008217     
 <SCF>:   QEL    22.985992779905644     
 <SCF>:   QEL    24.062950270194825     
 <SCF>:   QEL    13.017555090569751     
 <SCF>:   QEL    21.942435327356510     
 <SCF>:   QEL    23.032462357267871     
 <SCF>:   QEL    24.112581643460800     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11258   0.11258   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.1342D-05     B =  1.0776D-05
     rms-error for type  2:  V =  8.2514D-05     B =  7.0675D-05
     rms-error for type  3:  V =  1.5015D-05     B =  9.1572D-05
     rms-error for type  4:  V =  3.9613D-05     B =  1.4403D-04
     rms-error for type  5:  V =  5.4386D-05     B =  2.6121D-05
     rms-error for type  6:  V =  3.3570D-05     B =  1.8529D-05
     rms-error for type  7:  V =  4.2848D-05     B =  7.4862D-05
     rms-error for type  8:  V =  2.0800D-04     B =  1.0301D-04
     iter. 154     average:  V =  2.0800D-04     B =  1.4403D-04

     execution time for last iteration        13.413 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 154 ERR 0.208E-03 0.144E-03 EF  0.70087 -0.00000 D  27.291 M   0.0057  -0.0002
     ETOT      -3090.30455552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616342     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.026996     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736296
          Cr     4  24   2  p  3/2     -40.102705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015062
          Al     5  13   2  p  3/2      -3.982704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650018     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057585     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137851
          V      7  23   2  p  3/2     -35.617562     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221423     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065762     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754058
          Cr     8  24   2  p  3/2     -40.120459     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634499      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38633949       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048742       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048138        23336.114     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122732        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122494        -1181.433    -0.333
   1   2p1/2 -1/2   1   5      -3.99354256        -6004.579     0.333
   1   2p3/2  1/2  -2   3      -3.96122256         1180.996     0.333
   1   2p1/2  1/2   1   3      -3.99354494         6005.016    -0.333
   1   2p3/2  3/2  -2   2      -3.96122018         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634364     -1761355.692    -0.992
   2   1s1/2  1/2  -1   2    -355.61634079      1761355.705     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674296      -154129.876    -0.999
   2   2s1/2  1/2  -1   3     -38.12666404       154130.293     0.999
                                                      0.417    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961124       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959010        -8616.591    -0.333
   2   2p1/2 -1/2   1   5     -31.68257109       -45067.160     0.332
   2   2p3/2  1/2  -2   3     -31.25956896         8614.427     0.333
   2   2p1/2  1/2   1   3     -31.68259183        45069.252    -0.332
   2   2p3/2  3/2  -2   2     -31.25954782        25846.562     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478165       -21218.300    -1.000
   2   3s1/2  1/2  -1   3      -3.36455081        21218.241     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.63301378        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293741         -992.525    -0.329
   2   3p1/2 -1/2   1   5      -1.68094177        -5181.882     0.329
   2   3p3/2  1/2  -2   3      -1.63286129          984.616     0.337
   2   3p1/2  1/2   1   3      -1.68101800         5189.805    -0.337
   2   3p3/2  3/2  -2   3      -1.63278540         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.368
                                      (S)             0.371
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000185

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699806     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.02699440      2023733.275     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246586      -180157.137    -0.998
   3   2s1/2  1/2  -1   3     -42.98214698       180158.881     0.998
                                                      1.744    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650434       -30275.974    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642037       -10096.136    -0.332
   3   2p1/2 -1/2   1   5     -36.10663005       -53009.573     0.331
   3   2p3/2  1/2  -2   3     -35.58633644        10087.950     0.333
   3   2p1/2  1/2   1   3     -36.10671226        53017.460    -0.332
   3   2p3/2  3/2  -2   3     -35.58625253        30276.269     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989716       -25385.884    -1.000
   3   3s1/2  1/2  -1   3      -3.92906698        25385.353     1.000
                                                     -0.531     0.000

   3   3p3/2 -3/2  -2  14      -2.01243516        -3598.678    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216172        -1213.187    -0.321
   3   3p1/2 -1/2   1   5      -2.07331101        -6307.373     0.321
   3   3p3/2  1/2  -2   3      -2.01189071         1186.407     0.345
   3   3p1/2  1/2   1   3      -2.07358281         6334.275    -0.345
   3   3p3/2  3/2  -2   3      -2.01162207         3598.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.254
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253393     -2312158.975    -0.990
   4   1s1/2  1/2  -1   2    -430.20252746      2312159.077     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838497      -209107.213    -0.998
   4   2s1/2  1/2  -1   3     -48.04780643       209110.415     0.998
                                                      3.201    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293266       -35186.173    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278108       -11735.876    -0.332
   4   2p1/2 -1/2   1   5     -40.73622223       -61876.152     0.331
   4   2p3/2  1/2  -2   3     -40.10262958        11721.768     0.333
   4   2p1/2  1/2   1   3     -40.73637042        61889.712    -0.332
   4   2p3/2  3/2  -2   3     -40.10247814        35186.714     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48845640       -29939.446    -1.000
   4   3s1/2  1/2  -1   3      -4.48709515        29938.081     1.000
                                                     -1.365     0.000

   4   3p3/2 -3/2  -2  14      -2.38150525        -4284.258    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105868        -1449.376    -0.318
   4   3p1/2 -1/2   1   5      -2.45732684        -7540.315     0.317
   4   3p3/2  1/2  -2   3      -2.38061729         1407.745     0.348
   4   3p1/2  1/2   1   3      -2.45777019         7582.251    -0.348
   4   3p3/2  3/2  -2   3      -2.38018092         4283.951     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.930
                                      (S)             1.938
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000165

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525541      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525642       345275.738     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174410       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77174403        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270405        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270395        -1182.509    -0.333
   5   2p1/2 -1/2   1   6      -4.01506164        -6011.251     0.333
   5   2p3/2  1/2  -2   3      -3.98270384         1182.489     0.333
   5   2p1/2  1/2   1   3      -4.01506174         6011.269    -0.333
   5   2p3/2  3/2  -2   2      -3.98270373         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001919     -1761353.567    -0.992
   6   1s1/2  1/2  -1   2    -355.65001611      1761353.581     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296780      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16295291       154128.658     0.999
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557143       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556708        -8615.499    -0.333
   6   2p1/2 -1/2   1   5     -31.71855080       -45066.743     0.332
   6   2p3/2  1/2  -2   3     -31.29556273         8615.053     0.333
   6   2p1/2  1/2   1   3     -31.71855509        45067.178    -0.332
   6   2p3/2  3/2  -2   2     -31.29555838        25845.834     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337385       -21260.948    -1.000
   6   3s1/2  1/2  -1   3      -3.39332736        21260.961     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936576        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934970         -992.679    -0.332
   6   3p1/2 -1/2   1   5      -1.70761630        -5201.920     0.332
   6   3p3/2  1/2  -2   3      -1.65933366          991.014     0.334
   6   3p1/2  1/2   1   3      -1.70763231         5203.578    -0.334
   6   3p3/2  3/2  -2   3      -1.65931762         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758650     -2023733.681    -0.991
   7   1s1/2  1/2  -1   2    -392.05758448      2023733.680     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354091      -180158.349    -0.998
   7   2s1/2  1/2  -1   2     -43.01361745       180157.917     0.998
                                                     -0.432     0.000

   7   2p3/2 -3/2  -2   9     -35.61753212       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755188       -10091.026    -0.333
   7   2p1/2 -1/2   1   5     -36.13786072       -53014.164     0.332
   7   2p3/2  1/2  -2   3     -35.61757165        10092.954     0.333
   7   2p1/2  1/2   1   3     -36.13784139        53012.311    -0.332
   7   2p3/2  3/2  -2   2     -35.61759141        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573871       -25417.324    -1.000
   7   3s1/2  1/2  -1   3      -3.95593429        25417.478     1.000
                                                      0.154    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675211        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681520        -1199.022    -0.336
   7   3p1/2 -1/2   1   5      -2.09845491        -6337.425     0.336
   7   3p3/2  1/2  -2   3      -2.03687843         1205.267     0.330
   7   3p1/2  1/2   1   3      -2.09839144         6331.141    -0.330
   7   3p3/2  3/2  -2   3      -2.03694179         3606.410     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.278
                                      (S)            -0.279
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22141826     -2312162.723    -0.990
   8   1s1/2  1/2  -1   2    -430.22142718      2312162.422     0.990
                                                     -0.302     0.000

   8   2s1/2 -1/2  -1   7     -48.06483696      -209115.546    -0.998
   8   2s1/2  1/2  -1   3     -48.06668642       209105.250     0.998
                                                    -10.295     0.000

   8   2p3/2 -3/2  -2   9     -40.11973432       -35187.727    -0.998
   8   2p3/2 -1/2  -2   3     -40.12021651       -11706.544    -0.335
   8   2p1/2 -1/2   1   5     -40.75429508       -61905.196     0.334
   8   2p3/2  1/2  -2   3     -40.12069941        11751.512     0.331
   8   2p1/2  1/2   1   3     -40.75382286        61861.994    -0.330
   8   2p3/2  3/2  -2   3     -40.12118304        35185.988     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50148231       -29952.403    -1.000
   8   3s1/2  1/2  -1   3      -4.50581753        29956.883     1.000
                                                      4.480    -0.000

   8   3p3/2 -3/2  -2  14      -2.39377659        -4287.879    -1.000
   8   3p3/2 -1/2  -2   4      -2.39513028        -1368.491    -0.381
   8   3p1/2 -1/2   1   5      -2.47343392        -7630.512     0.380
   8   3p3/2  1/2  -2   4      -2.39653270         1501.042     0.283
   8   3p1/2  1/2   1   4      -2.47202505         7496.947    -0.283
   8   3p3/2  3/2  -2   3      -2.39798949         4288.892     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.090
                                      (S)            -6.117
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000401


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341258233
                  INT       -0.0341258233     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000559955
                  INT       -0.0000559955     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019910
                  INT        0.0000019910     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119367048
                  INT       -0.0119367048     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005103827
                  INT       -0.0005103827     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000255591
                  INT       -0.0000255591     RAT   1.0000000000
 IT   3  charge   DNS        0.0100752387
                  INT        0.0100752387     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011851516
                  INT       -0.0011851516     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000188306
                  INT        0.0000188306     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372214
                  INT        0.0164372214     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010304427
                  INT       -0.0010304427     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032222
                  INT       -0.0000032222     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873073
                  INT       -0.0338873073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000924356
                  INT       -0.0000924356     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003675
                  INT        0.0000003675     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561911343
                  INT       -0.0561911343     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003101237
                  INT       -0.0003101237     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010085
                  INT        0.0000010085     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559480644
                  INT       -0.0559480644     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001169538
                  INT       -0.0001169538     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000286226
                  INT       -0.0000286226     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451825336
                  INT       -0.0451825336     RAT   1.0000000000
 IT   8  spin     DNS        0.0015420195
                  INT        0.0015420195     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001661978
                  INT       -0.0001661978     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986204
 <SCF>:     TOTDOSEF    27.2914671385  TOTDOSEFX   27.2914671385

 <CHRDNS>:  TOTNOS       8.9999986204  DQ          -0.0000013796
 <CHRDNS>:  TOTDOS      27.2914671385  TOTDOSX     27.2914671385


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000138 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.70086807


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0082  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0131   0.0003  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00005  0.00000   -0.00
 sum   3.1741   2.9603    0.0247  -0.0000  -0.00022 -0.00000    -0.44 v+c   -0.44
 E_band         1.28607988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.80 s      0.37
  p    2.3170   0.6544   -0.0022  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2350  -0.0041   0.01295 -0.00008    -0.01 cor    0.37
  f    0.3589   0.0666    0.0027   0.0002  -0.00002  0.00001   -0.00
 sum  20.2632   3.8943   -0.2339  -0.0044   0.01291 -0.00009    -0.83 v+c   -0.46
 E_band         2.23387026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.42 s      1.26
  p    2.1341   0.7211    0.0010  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9379   3.5947   -0.0750  -0.0135   0.00390  0.00019     0.10 cor    1.25
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5439   4.9860   -0.0708  -0.0140   0.00390  0.00018    -1.33 v+c   -0.08
 E_band         2.88149568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.80 s      1.94
  p    2.0652   0.7643    0.0023  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5894   4.5968    0.0652  -0.0203  -0.00202  0.00017     0.15 cor    1.93
  f    0.3357   0.0605    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  16.1139   6.0630    0.0706  -0.0211  -0.00201  0.00017    -1.65 v+c    0.28
 E_band         3.50839905 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3042   1.5378    0.0078  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0030  -0.0005   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6046   3.0176    0.0078  -0.0006   0.00015 -0.00000     0.30 v+c    0.31
 E_band         1.25933431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.22 s      0.09
  p    1.6825   0.7343    0.0045  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6691   2.5892    0.0793  -0.0008  -0.00393  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8709   3.9424    0.0861  -0.0014  -0.00409  0.00001    -0.21 v+c   -0.11
 E_band         2.15475436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022  -0.0000  -0.00000 -0.00000     0.08 s     -0.28
  p    1.6108   0.7912    0.0052  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1508   0.0034  -0.00573 -0.00014    -0.05 cor   -0.28
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0038   5.0325    0.1583   0.0029  -0.00589 -0.00014     0.04 v+c   -0.24
 E_band         2.79585982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.42 s     -6.12
  p    1.6033   0.8217    0.0047   0.0006  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.3074   0.0620   0.01715 -0.00100    -0.65 cor   -6.09
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7522   6.1126    0.3146   0.0630   0.01700 -0.00100     2.76 v+c   -3.33
 E_band         3.44864639 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2915   9.0000             0.0057           -0.00019
 E_band         4.87955528 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343207187073     
 <SCF>:   QEL    21.894346940081810     
 <SCF>:   QEL    22.985994992163082     
 <SCF>:   QEL    24.062952817516770     
 <SCF>:   QEL    13.017555507052332     
 <SCF>:   QEL    21.942436424820212     
 <SCF>:   QEL    23.032463201164624     
 <SCF>:   QEL    24.112572469541917     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455549

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.3501D-05     B =  9.9566D-06
     rms-error for type  2:  V =  6.0970D-05     B =  7.0251D-05
     rms-error for type  3:  V =  4.7921D-06     B =  9.2421D-05
     rms-error for type  4:  V =  2.3123D-05     B =  1.4369D-04
     rms-error for type  5:  V =  3.7796D-05     B =  2.6878D-05
     rms-error for type  6:  V =  9.8511D-06     B =  1.8551D-05
     rms-error for type  7:  V =  1.6461D-05     B =  7.3065D-05
     rms-error for type  8:  V =  1.0788D-04     B =  1.0052D-04
     iter. 155     average:  V =  1.0788D-04     B =  1.4369D-04

     execution time for last iteration        13.559 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 155 ERR 0.108E-03 0.144E-03 EF  0.70087  0.00000 D  27.291 M   0.0057  -0.0002
     ETOT      -3090.30455549    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750485     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.026997     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415257     2     2    core     -
          Al     5  13   2  s  1/2      -6.771745     2     4    core     -
          Al     5  13   2  p  1/2      -4.015062
          Al     5  13   2  p  3/2      -3.982704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650018     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162961     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057585     2     2    core     -
          V      7  23   2  s  1/2     -43.013579     2     4    core     -
          V      7  23   2  p  1/2     -36.137851
          V      7  23   2  p  3/2     -35.617562     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221426     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065764     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754061
          Cr     8  24   2  p  3/2     -40.120461     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634552      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38634023       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048763       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048182        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122752        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122523        -1181.425    -0.333
   1   2p1/2 -1/2   1   5      -3.99354294        -6004.588     0.333
   1   2p3/2  1/2  -2   2      -3.96122294         1181.005     0.333
   1   2p1/2  1/2   1   3      -3.99354523         6005.008    -0.333
   1   2p3/2  3/2  -2   2      -3.96122065         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634416     -1761355.692    -0.992
   2   1s1/2  1/2  -1   2    -355.61634142      1761355.705     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674146      -154129.887    -0.999
   2   2s1/2  1/2  -1   3     -38.12666620       154130.284     0.999
                                                      0.398    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961014       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958997        -8616.541    -0.333
   2   2p1/2 -1/2   1   5     -31.68257193       -45067.208     0.332
   2   2p3/2  1/2  -2   3     -31.25956981         8614.477     0.333
   2   2p1/2  1/2   1   3     -31.68259172        45069.204    -0.332
   2   2p3/2  3/2  -2   2     -31.25954965        25846.560     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477636       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455626        21218.243     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.63300853        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293573         -992.339    -0.329
   2   3p1/2 -1/2   1   5      -1.68094359        -5182.069     0.329
   2   3p3/2  1/2  -2   3      -1.63286315          984.797     0.337
   2   3p1/2  1/2   1   3      -1.68101628         5189.623    -0.337
   2   3p3/2  3/2  -2   3      -1.63279078         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.351
                                      (S)             0.354
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699919     -2023733.228    -0.991
   3   1s1/2  1/2  -1   2    -392.02699567      2023733.274     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245915      -180157.180    -0.998
   3   2s1/2  1/2  -1   3     -42.98215540       180158.840     0.998
                                                      1.661    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649926       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641928       -10095.942    -0.332
   3   2p1/2 -1/2   1   5     -36.10663289       -53009.761     0.331
   3   2p3/2  1/2  -2   3     -35.58633933        10088.144     0.333
   3   2p1/2  1/2   1   3     -36.10671120        53017.274    -0.332
   3   2p3/2  3/2  -2   3     -35.58625939        30276.262     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92987782       -25385.873    -1.000
   3   3s1/2  1/2  -1   3      -3.92908702        25385.367     1.000
                                                     -0.505     0.000

   3   3p3/2 -3/2  -2  14      -2.01241620        -3598.676    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215584        -1212.528    -0.322
   3   3p1/2 -1/2   1   5      -2.07331755        -6308.036     0.322
   3   3p3/2  1/2  -2   3      -2.01189767         1187.018     0.344
   3   3p1/2  1/2   1   3      -2.07357647         6333.661    -0.344
   3   3p3/2  3/2  -2   3      -2.01164166         3598.557     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.195
                                      (S)             1.201
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000243

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253500     -2312158.978    -0.990
   4   1s1/2  1/2  -1   2    -430.20252879      2312159.075     0.990
                                                      0.098    -0.000

   4   2s1/2 -1/2  -1   7     -48.04837252      -209107.288    -0.998
   4   2s1/2  1/2  -1   3     -48.04782078       209110.341     0.998
                                                      3.053    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292313       -35186.186    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277857       -11735.549    -0.332
   4   2p1/2 -1/2   1   5     -40.73622665       -61876.467     0.331
   4   2p3/2  1/2  -2   3     -40.10263407        11722.093     0.333
   4   2p1/2  1/2   1   3     -40.73636798        61889.400    -0.332
   4   2p3/2  3/2  -2   3     -40.10248964        35186.701     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48842522       -29939.416    -1.000
   4   3s1/2  1/2  -1   3      -4.48712704        29938.114     1.000
                                                     -1.302     0.000

   4   3p3/2 -3/2  -2  14      -2.38147489        -4284.251    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104924        -1448.364    -0.318
   4   3p1/2 -1/2   1   5      -2.45733697        -7541.334     0.318
   4   3p3/2  1/2  -2   3      -2.38062830         1408.662     0.348
   4   3p1/2  1/2   1   3      -2.45775979         7581.328    -0.348
   4   3p3/2  3/2  -2   3      -2.38021192         4283.958     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.840
                                      (S)             1.848
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000158

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525625      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525719       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174462       -23352.220    -1.000
   5   2s1/2  1/2  -1   2      -6.77174452        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270458        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270446        -1182.509    -0.333
   5   2p1/2 -1/2   1   6      -4.01506215        -6011.250     0.333
   5   2p3/2  1/2  -2   3      -3.98270435         1182.489     0.333
   5   2p1/2  1/2   1   3      -4.01506226         6011.269    -0.333
   5   2p3/2  3/2  -2   2      -3.98270424         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001948     -1761353.567    -0.992
   6   1s1/2  1/2  -1   2    -355.65001655      1761353.581     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296822      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16295363       154128.657     0.999
                                                      0.066    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557183       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556758        -8615.494    -0.333
   6   2p1/2 -1/2   1   5     -31.71855140       -45066.748     0.332
   6   2p3/2  1/2  -2   3     -31.29556334         8615.059     0.333
   6   2p1/2  1/2   1   3     -31.71855559        45067.173    -0.332
   6   2p3/2  3/2  -2   2     -31.29555909        25845.834     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337372       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332826        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936556        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934988         -992.659    -0.332
   6   3p1/2 -1/2   1   5      -1.70761685        -5201.940     0.332
   6   3p3/2  1/2  -2   3      -1.65933421          991.034     0.334
   6   3p1/2  1/2   1   3      -1.70763249         5203.559    -0.334
   6   3p3/2  3/2  -2   3      -1.65931854         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000065

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758644     -2023733.681    -0.991
   7   1s1/2  1/2  -1   2    -392.05758450      2023733.680     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354337      -180158.336    -0.998
   7   2s1/2  1/2  -1   2     -43.01361562       180157.928     0.998
                                                     -0.408     0.000

   7   2p3/2 -3/2  -2   9     -35.61753407       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755272       -10091.081    -0.333
   7   2p1/2 -1/2   1   5     -36.13786046       -53014.111     0.332
   7   2p3/2  1/2  -2   3     -35.61757138        10092.899     0.333
   7   2p1/2  1/2   1   3     -36.13784221        53012.363    -0.332
   7   2p3/2  3/2  -2   2     -35.61759003        30275.935     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574452       -25417.328    -1.000
   7   3s1/2  1/2  -1   3      -3.95592913        25417.474     1.000
                                                      0.145    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675775        -3606.372    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681731        -1199.195    -0.336
   7   3p1/2 -1/2   1   5      -2.09845343        -6337.251     0.336
   7   3p3/2  1/2  -2   3      -2.03687699         1205.090     0.331
   7   3p1/2  1/2   1   3      -2.09839352         6331.319    -0.330
   7   3p3/2  3/2  -2   3      -2.03693678         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.262
                                      (S)            -0.264
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000029

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142195     -2312162.718    -0.990
   8   1s1/2  1/2  -1   2    -430.22143048      2312162.429     0.990
                                                     -0.289     0.000

   8   2s1/2 -1/2  -1   7     -48.06487776      -209115.335    -0.998
   8   2s1/2  1/2  -1   3     -48.06665064       209105.466     0.998
                                                     -9.869     0.000

   8   2p3/2 -3/2  -2   9     -40.11976695       -35187.691    -0.998
   8   2p3/2 -1/2  -2   3     -40.12022920       -11707.469    -0.335
   8   2p1/2 -1/2   1   5     -40.75428788       -61904.309     0.334
   8   2p3/2  1/2  -2   3     -40.12069210        11750.575     0.331
   8   2p1/2  1/2   1   3     -40.75383522        61862.895    -0.330
   8   2p3/2  3/2  -2   3     -40.12115567        35186.024     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50157325       -29952.499    -1.000
   8   3s1/2  1/2  -1   3      -4.50572901        29956.794     1.000
                                                      4.295    -0.000

   8   3p3/2 -3/2  -2  14      -2.39386491        -4287.900    -1.000
   8   3p3/2 -1/2  -2   4      -2.39516454        -1370.812    -0.379
   8   3p1/2 -1/2   1   5      -2.47340180        -7628.172     0.379
   8   3p3/2  1/2  -2   4      -2.39650905         1497.863     0.285
   8   3p1/2  1/2   1   4      -2.47205110         7500.149    -0.285
   8   3p3/2  3/2  -2   3      -2.39790342         4288.872     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.838
                                      (S)            -5.864
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000385


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261582
                  INT       -0.0341261582     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000537663
                  INT       -0.0000537663     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019084
                  INT        0.0000019084     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119348415
                  INT       -0.0119348415     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004884130
                  INT       -0.0004884130     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000245648
                  INT       -0.0000245648     RAT   1.0000000000
 IT   3  charge   DNS        0.0100754442
                  INT        0.0100754442     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011344436
                  INT       -0.0011344436     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000179771
                  INT        0.0000179771     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371683
                  INT        0.0164371683     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009871340
                  INT       -0.0009871340     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030586
                  INT       -0.0000030586     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874178
                  INT       -0.0338874178     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000885926
                  INT       -0.0000885926     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003480
                  INT        0.0000003480     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561917227
                  INT       -0.0561917227     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002975036
                  INT       -0.0002975036     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009400
                  INT        0.0000009400     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559493904
                  INT       -0.0559493904     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001134979
                  INT       -0.0001134979     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000273875
                  INT       -0.0000273875     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451876531
                  INT       -0.0451876531     RAT   1.0000000000
 IT   8  spin     DNS        0.0014759374
                  INT        0.0014759374     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001592839
                  INT       -0.0001592839     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000016262
 <SCF>:     TOTDOSEF    27.2912395637  TOTDOSEFX   27.2912395637

 <CHRDNS>:  TOTNOS       9.0000016262  DQ           0.0000016262
 <CHRDNS>:  TOTDOS      27.2912395637  TOTDOSX     27.2912395637


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000163 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.70086801


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0078  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0125   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00005  0.00000   -0.00
 sum   3.1740   2.9603    0.0237  -0.0000  -0.00021 -0.00000    -0.43 v+c   -0.42
 E_band         1.28607914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.77 s      0.35
  p    2.3170   0.6544   -0.0021  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4582   2.6102   -0.2250  -0.0040   0.01240 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  20.2628   3.8944   -0.2241  -0.0042   0.01237 -0.00009    -0.79 v+c   -0.44
 E_band         2.23387342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.36 s      1.20
  p    2.1341   0.7211    0.0009  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9376   3.5947   -0.0721  -0.0128   0.00377  0.00018     0.09 cor    1.19
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0681  -0.0134   0.00376  0.00018    -1.27 v+c   -0.08
 E_band         2.88149649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.72 s      1.85
  p    2.0652   0.7643    0.0021  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0621  -0.0194  -0.00190  0.00017     0.14 cor    1.84
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0673  -0.0201  -0.00190  0.00016    -1.58 v+c    0.26
 E_band         3.50839941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0075  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0029  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0074  -0.0006   0.00014 -0.00000     0.29 v+c    0.30
 E_band         1.25933400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.21 s      0.09
  p    1.6824   0.7343    0.0043  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0757  -0.0008  -0.00376  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0823  -0.0013  -0.00391  0.00001    -0.20 v+c   -0.11
 E_band         2.15475423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022  -0.0000  -0.00000 -0.00000     0.08 s     -0.26
  p    1.6107   0.7912    0.0049  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1441   0.0032  -0.00548 -0.00014    -0.05 cor   -0.26
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1513   0.0028  -0.00563 -0.00013     0.03 v+c   -0.23
 E_band         2.79585887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.28 s     -5.86
  p    1.6033   0.8217    0.0044   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6445   4.6092    0.2945   0.0594   0.01643 -0.00096    -0.62 cor   -5.84
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7525   6.1126    0.3013   0.0604   0.01629 -0.00096     2.65 v+c   -3.19
 E_band         3.44864511 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00018
 E_band         4.87955471 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342804147691     
 <SCF>:   QEL    21.894352030903438     
 <SCF>:   QEL    22.985997180717639     
 <SCF>:   QEL    24.062953888719473     
 <SCF>:   QEL    13.017555998538239     
 <SCF>:   QEL    21.942437281541920     
 <SCF>:   QEL    23.032463313318036     
 <SCF>:   QEL    24.112567050992759     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455546

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9853D-05     B =  9.1405D-06
     rms-error for type  2:  V =  1.3658D-05     B =  7.0724D-05
     rms-error for type  3:  V =  1.5660D-05     B =  9.3957D-05
     rms-error for type  4:  V =  2.1764D-05     B =  1.4187D-04
     rms-error for type  5:  V =  2.5792D-05     B =  2.7402D-05
     rms-error for type  6:  V =  2.1451D-05     B =  1.8911D-05
     rms-error for type  7:  V =  7.6407D-06     B =  7.0396D-05
     rms-error for type  8:  V =  6.1123D-05     B =  9.3069D-05
     iter. 156     average:  V =  6.1123D-05     B =  1.4187D-04

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 156 ERR 0.611E-04 0.142E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455546    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632900     6    18    core     -

          V      3  23   1  s  1/2    -392.026997     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586378     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202530     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736295
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415255     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650015     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162959     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718551
          Ti     6  22   2  p  3/2     -31.295563     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057582     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617560     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221427     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065763     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754060
          Cr     8  24   2  p  3/2     -40.120460     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634448      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38633908       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048667       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048075        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122659        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122426        -1181.429    -0.333
   1   2p1/2 -1/2   1   5      -3.99354192        -6004.584     0.333
   1   2p3/2  1/2  -2   2      -3.96122192         1181.001     0.333
   1   2p1/2  1/2   1   3      -3.99354426         6005.011    -0.333
   1   2p3/2  3/2  -2   2      -3.96121959         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634436     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61634161      1761355.706     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674307      -154129.877    -0.999
   2   2s1/2  1/2  -1   3     -38.12666408       154130.295     0.999
                                                      0.418    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961139       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959025        -8616.591    -0.333
   2   2p1/2 -1/2   1   5     -31.68257124       -45067.160     0.332
   2   2p3/2  1/2  -2   3     -31.25956910         8614.427     0.333
   2   2p1/2  1/2   1   3     -31.68259198        45069.253    -0.332
   2   2p3/2  3/2  -2   2     -31.25954796        25846.562     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478169       -21218.300    -1.000
   2   3s1/2  1/2  -1   3      -3.36455060        21218.240     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.63301384        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293739         -992.529    -0.329
   2   3p1/2 -1/2   1   5      -1.68094167        -5181.877     0.329
   2   3p3/2  1/2  -2   3      -1.63286119          984.612     0.337
   2   3p1/2  1/2   1   3      -1.68101798         5189.809    -0.337
   2   3p3/2  3/2  -2   3      -1.63278522         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.369
                                      (S)             0.372
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000185

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699832     -2023733.228    -0.991
   3   1s1/2  1/2  -1   2    -392.02699473      2023733.275     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246346      -180157.149    -0.998
   3   2s1/2  1/2  -1   3     -42.98214845       180158.872     0.998
                                                      1.723    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650241       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641947       -10096.086    -0.332
   3   2p1/2 -1/2   1   5     -36.10663017       -53009.622     0.331
   3   2p3/2  1/2  -2   3     -35.58633656        10088.000     0.333
   3   2p1/2  1/2   1   3     -36.10671137        53017.413    -0.332
   3   2p3/2  3/2  -2   3     -35.58625367        30276.267     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989160       -25385.880    -1.000
   3   3s1/2  1/2  -1   3      -3.92907153        25385.355     1.000
                                                     -0.525     0.000

   3   3p3/2 -3/2  -2  14      -2.01242973        -3598.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215965        -1213.017    -0.322
   3   3p1/2 -1/2   1   5      -2.07331214        -6307.543     0.321
   3   3p3/2  1/2  -2   3      -2.01189195         1186.564     0.345
   3   3p1/2  1/2   1   3      -2.07358062         6334.117    -0.345
   3   3p3/2  3/2  -2   3      -2.01162656         3598.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.238
                                      (S)             1.245
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000252

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253298     -2312158.976    -0.990
   4   1s1/2  1/2  -1   2    -430.20252658      2312159.077     0.990
                                                      0.101    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838218      -209107.222    -0.998
   4   2s1/2  1/2  -1   3     -48.04780708       209110.405     0.998
                                                      3.183    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293023       -35186.175    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277956       -11735.834    -0.332
   4   2p1/2 -1/2   1   5     -40.73622161       -61876.193     0.331
   4   2p3/2  1/2  -2   3     -40.10262896        11721.810     0.333
   4   2p1/2  1/2   1   3     -40.73636891        61889.672    -0.332
   4   2p3/2  3/2  -2   3     -40.10247843        35186.712     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48845163       -29939.441    -1.000
   4   3s1/2  1/2  -1   3      -4.48709866        29938.082     1.000
                                                     -1.359     0.000

   4   3p3/2 -3/2  -2  14      -2.38150063        -4284.257    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105682        -1449.242    -0.318
   4   3p1/2 -1/2   1   5      -2.45732756        -7540.449     0.318
   4   3p3/2  1/2  -2   3      -2.38061814         1407.866     0.348
   4   3p1/2  1/2   1   3      -2.45776820         7582.129    -0.348
   4   3p3/2  3/2  -2   3      -2.38018442         4283.951     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.917
                                      (S)             1.925
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000164

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525447      -345275.732    -0.997
   5   1s1/2  1/2  -1   2    -109.41525551       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174310       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174308        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270307        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270299        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506071        -6011.253     0.333
   5   2p3/2  1/2  -2   3      -3.98270291         1182.492     0.333
   5   2p1/2  1/2   1   3      -4.01506079         6011.266    -0.333
   5   2p3/2  3/2  -2   2      -3.98270282         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001655     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001351      1761353.579     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296612      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16295197       154128.654     0.999
                                                      0.063    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556967       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556553        -8615.488    -0.333
   6   2p1/2 -1/2   1   5     -31.71854944       -45066.752     0.332
   6   2p3/2  1/2  -2   3     -31.29556138         8615.064     0.333
   6   2p1/2  1/2   1   3     -31.71855353        45067.167    -0.332
   6   2p3/2  3/2  -2   2     -31.29555724        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337216       -21260.947    -1.000
   6   3s1/2  1/2  -1   3      -3.39332793        21260.960     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936409        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934879         -992.640    -0.332
   6   3p1/2 -1/2   1   5      -1.70761614        -5201.959     0.332
   6   3p3/2  1/2  -2   3      -1.65933350          991.053     0.334
   6   3p1/2  1/2   1   3      -1.70763139         5203.538    -0.334
   6   3p3/2  3/2  -2   3      -1.65931822         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000066

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758311     -2023733.680    -0.991
   7   1s1/2  1/2  -1   2    -392.05758113      2023733.678     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353810      -180158.350    -0.998
   7   2s1/2  1/2  -1   2     -43.01361632       180157.909     0.998
                                                     -0.441     0.000

   7   2p3/2 -3/2  -2   9     -35.61752932       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754953       -10091.005    -0.333
   7   2p1/2 -1/2   1   5     -36.13785879       -53014.183     0.332
   7   2p3/2  1/2  -2   3     -35.61756974        10092.975     0.333
   7   2p1/2  1/2   1   3     -36.13783903        53012.289    -0.332
   7   2p3/2  3/2  -2   2     -35.61758995        30275.931     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573582       -25417.320    -1.000
   7   3s1/2  1/2  -1   3      -3.95593579        25417.477     1.000
                                                      0.157    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674930        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681383        -1198.951    -0.336
   7   3p1/2 -1/2   1   5      -2.09845498        -6337.495     0.336
   7   3p3/2  1/2  -2   3      -2.03687850         1205.338     0.330
   7   3p1/2  1/2   1   3      -2.09839007         6331.069    -0.330
   7   3p3/2  3/2  -2   3      -2.03694330         3606.410     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.285
                                      (S)            -0.286
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000033

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142290     -2312162.726    -0.990
   8   1s1/2  1/2  -1   2    -430.22143167      2312162.429     0.990
                                                     -0.297     0.000

   8   2s1/2 -1/2  -1   7     -48.06485199      -209115.475    -0.998
   8   2s1/2  1/2  -1   3     -48.06667319       209105.337     0.998
                                                    -10.138     0.000

   8   2p3/2 -3/2  -2   9     -40.11974672       -35187.715    -0.998
   8   2p3/2 -1/2  -2   3     -40.12022155       -11706.886    -0.335
   8   2p1/2 -1/2   1   5     -40.75429282       -61904.871     0.334
   8   2p3/2  1/2  -2   3     -40.12069708        11751.167     0.331
   8   2p1/2  1/2   1   3     -40.75382781        61862.329    -0.330
   8   2p3/2  3/2  -2   3     -40.12117330        35186.003     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151400       -29952.438    -1.000
   8   3s1/2  1/2  -1   3      -4.50578311        29956.849     1.000
                                                      4.411    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380741        -4287.886    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514121        -1369.343    -0.380
   8   3p1/2 -1/2   1   5      -2.47342036        -7629.652     0.380
   8   3p3/2  1/2  -2   4      -2.39652230         1499.869     0.284
   8   3p1/2  1/2   1   4      -2.47203291         7498.128    -0.284
   8   3p3/2  3/2  -2   3      -2.39795609         4288.884     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.998
                                      (S)            -6.024
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341257609
                  INT       -0.0341257609     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000551596
                  INT       -0.0000551596     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019637
                  INT        0.0000019637     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119361472
                  INT       -0.0119361472     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005039953
                  INT       -0.0005039953     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000251003
                  INT       -0.0000251003     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760128
                  INT        0.0100760128     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011693285
                  INT       -0.0011693285     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000186156
                  INT        0.0000186156     RAT   1.0000000000
 IT   4  charge   DNS        0.0164382596
                  INT        0.0164382596     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010162494
                  INT       -0.0010162494     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032480
                  INT       -0.0000032480     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338872100
                  INT       -0.0338872100     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000911276
                  INT       -0.0000911276     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003707
                  INT        0.0000003707     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561907630
                  INT       -0.0561907630     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003054207
                  INT       -0.0003054207     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010293
                  INT        0.0000010293     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559477683
                  INT       -0.0559477683     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001133866
                  INT       -0.0001133866     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000283177
                  INT       -0.0000283177     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451842528
                  INT       -0.0451842528     RAT   1.0000000000
 IT   8  spin     DNS        0.0015208894
                  INT        0.0015208894     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001637947
                  INT       -0.0001637947     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999844095
 <SCF>:     TOTDOSEF    27.2914232585  TOTDOSEFX   27.2914232585

 <CHRDNS>:  TOTNOS       8.9999844095  DQ          -0.0000155905
 <CHRDNS>:  TOTDOS      27.2914232585  TOTDOSX     27.2914232585


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001559 els.
 E_F CORRECTION      0.00000057
 NEW FERMI ENERGY    0.70086858


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0081  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0129   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00005  0.00000   -0.00
 sum   3.1741   2.9603    0.0244  -0.0000  -0.00021 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.80 s      0.37
  p    2.3170   0.6544   -0.0021  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4587   2.6102   -0.2318  -0.0041   0.01276 -0.00008    -0.01 cor    0.37
  f    0.3589   0.0666    0.0026   0.0002  -0.00002  0.00001   -0.00
 sum  20.2633   3.8944   -0.2308  -0.0044   0.01272 -0.00009    -0.82 v+c   -0.45
 E_band         2.23388040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.40 s      1.25
  p    2.1342   0.7211    0.0010  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9381   3.5947   -0.0741  -0.0133   0.00383  0.00019     0.10 cor    1.24
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5440   4.9860   -0.0699  -0.0138   0.00383  0.00018    -1.31 v+c   -0.07
 E_band         2.88150237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.78 s      1.93
  p    2.0653   0.7643    0.0023  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5894   4.5968    0.0647  -0.0202  -0.00203  0.00017     0.15 cor    1.92
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1140   6.0630    0.0701  -0.0209  -0.00203  0.00017    -1.64 v+c    0.28
 E_band         3.50840563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3042   1.5378    0.0077  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7614   0.3788   -0.0029  -0.0005   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6046   3.0176    0.0077  -0.0006   0.00015 -0.00000     0.30 v+c    0.31
 E_band         1.25933581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.21 s      0.09
  p    1.6825   0.7343    0.0045  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0784  -0.0008  -0.00389  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0852  -0.0014  -0.00404  0.00001    -0.20 v+c   -0.11
 E_band         2.15475717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022  -0.0000  -0.00000 -0.00000     0.09 s     -0.29
  p    1.6108   0.7912    0.0051  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1491   0.0034  -0.00566 -0.00014    -0.05 cor   -0.28
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1566   0.0030  -0.00581 -0.00014     0.04 v+c   -0.24
 E_band         2.79586208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.37 s     -6.02
  p    1.6033   0.8217    0.0046   0.0006  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3032   0.0611   0.01688 -0.00098    -0.64 cor   -6.00
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7521   6.1125    0.3103   0.0621   0.01673 -0.00099     2.72 v+c   -3.28
 E_band         3.44863311 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2914   9.0000             0.0056           -0.00019
 E_band         4.87955853 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343885434042     
 <SCF>:   QEL    21.894361008027492     
 <SCF>:   QEL    22.986002793576247     
 <SCF>:   QEL    24.062960527434807     
 <SCF>:   QEL    13.017556336063818     
 <SCF>:   QEL    21.942438992581447     
 <SCF>:   QEL    23.032464568534763     
 <SCF>:   QEL    24.112544685975692     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11254   0.11254  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.7648D-05     B =  7.2659D-06
     rms-error for type  2:  V =  5.4335D-05     B =  5.9922D-05
     rms-error for type  3:  V =  4.1095D-05     B =  9.1237D-05
     rms-error for type  4:  V =  2.6106D-05     B =  1.3948D-04
     rms-error for type  5:  V =  3.3322D-05     B =  2.8348D-05
     rms-error for type  6:  V =  7.7435D-05     B =  1.6934D-05
     rms-error for type  7:  V =  5.3273D-05     B =  6.6281D-05
     rms-error for type  8:  V =  2.1131D-04     B =  1.0019D-04
     iter. 157     average:  V =  2.1131D-04     B =  1.3948D-04

     execution time for last iteration        13.414 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 157 ERR 0.211E-03 0.139E-03 EF  0.70087  0.00000 D  27.291 M   0.0056  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680980
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026997     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736296
          Cr     4  24   2  p  3/2     -40.102705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650016     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718552
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057583     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137850
          V      7  23   2  p  3/2     -35.617561     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221427     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065763     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754060
          Cr     8  24   2  p  3/2     -40.120461     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634492      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38633956       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048703       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048116        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122695        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122463        -1181.427    -0.333
   1   2p1/2 -1/2   1   5      -3.99354231        -6004.585     0.333
   1   2p3/2  1/2  -2   2      -3.96122231         1181.002     0.333
   1   2p1/2  1/2   1   3      -3.99354463         6005.010    -0.333
   1   2p3/2  3/2  -2   2      -3.96122000         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634414     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61634140      1761355.706     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674237      -154129.880    -0.999
   2   2s1/2  1/2  -1   3     -38.12666464       154130.291     0.999
                                                      0.411    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961081       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959000        -8616.574    -0.333
   2   2p1/2 -1/2   1   5     -31.68257131       -45067.176     0.332
   2   2p3/2  1/2  -2   3     -31.25956919         8614.444     0.333
   2   2p1/2  1/2   1   3     -31.68259174        45069.236    -0.332
   2   2p3/2  3/2  -2   2     -31.25954838        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477977       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455238        21218.241     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63301193        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293671         -992.465    -0.329
   2   3p1/2 -1/2   1   5      -1.68094220        -5181.942     0.329
   2   3p3/2  1/2  -2   3      -1.63286173          984.674     0.337
   2   3p1/2  1/2   1   3      -1.68101729         5189.746    -0.337
   2   3p3/2  3/2  -2   3      -1.63278698         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.363
                                      (S)             0.366
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000182

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699869     -2023733.228    -0.991
   3   1s1/2  1/2  -1   2    -392.02699513      2023733.275     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246194      -180157.160    -0.998
   3   2s1/2  1/2  -1   3     -42.98215093       180158.861     0.998
                                                      1.701    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650131       -30275.978    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641942       -10096.035    -0.332
   3   2p1/2 -1/2   1   5     -36.10663115       -53009.671     0.331
   3   2p3/2  1/2  -2   3     -35.58633756        10088.051     0.333
   3   2p1/2  1/2   1   3     -36.10671133        53017.364    -0.332
   3   2p3/2  3/2  -2   3     -35.58625572        30276.265     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92988668       -25385.878    -1.000
   3   3s1/2  1/2  -1   3      -3.92907699        25385.360     1.000
                                                     -0.518     0.000

   3   3p3/2 -3/2  -2  14      -2.01242490        -3598.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215827        -1212.844    -0.322
   3   3p1/2 -1/2   1   5      -2.07331403        -6307.718     0.321
   3   3p3/2  1/2  -2   3      -2.01189395         1186.725     0.345
   3   3p1/2  1/2   1   3      -2.07357911         6333.955    -0.344
   3   3p3/2  3/2  -2   3      -2.01163188         3598.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.223
                                      (S)             1.230
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000249

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253379     -2312158.977    -0.990
   4   1s1/2  1/2  -1   2    -430.20252746      2312159.077     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.04837886      -209107.246    -0.998
   4   2s1/2  1/2  -1   3     -48.04781193       209110.383     0.998
                                                      3.137    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292781       -35186.179    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277928       -11735.734    -0.332
   4   2p1/2 -1/2   1   5     -40.73622344       -61876.289     0.331
   4   2p3/2  1/2  -2   3     -40.10263082        11721.909     0.333
   4   2p1/2  1/2   1   3     -40.73636865        61889.577    -0.332
   4   2p3/2  3/2  -2   3     -40.10248242        35186.708     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48844237       -29939.432    -1.000
   4   3s1/2  1/2  -1   3      -4.48710859        29938.093     1.000
                                                     -1.339     0.000

   4   3p3/2 -3/2  -2  14      -2.38149160        -4284.255    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105416        -1448.934    -0.318
   4   3p1/2 -1/2   1   5      -2.45733085        -7540.759     0.318
   4   3p3/2  1/2  -2   3      -2.38062169         1408.145     0.348
   4   3p1/2  1/2   1   3      -2.45776524         7581.849    -0.348
   4   3p3/2  3/2  -2   3      -2.38019404         4283.953     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.890
                                      (S)             1.898
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000162

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525507      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525607       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174357       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174353        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270354        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270345        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506116        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270335         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506124         6011.267    -0.333
   5   2p3/2  3/2  -2   2      -3.98270326         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001762     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001462      1761353.580     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296689      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16295263       154128.655     0.999
                                                      0.064    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557047       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556630        -8615.490    -0.333
   6   2p1/2 -1/2   1   5     -31.71855018       -45066.751     0.332
   6   2p3/2  1/2  -2   3     -31.29556212         8615.062     0.333
   6   2p1/2  1/2   1   3     -31.71855430        45067.168    -0.332
   6   2p3/2  3/2  -2   2     -31.29555795        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337266       -21260.947    -1.000
   6   3s1/2  1/2  -1   3      -3.39332809        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936455        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934915         -992.645    -0.332
   6   3p1/2 -1/2   1   5      -1.70761640        -5201.954     0.332
   6   3p3/2  1/2  -2   3      -1.65933376          991.048     0.334
   6   3p1/2  1/2   1   3      -1.70763176         5203.544    -0.334
   6   3p3/2  3/2  -2   3      -1.65931838         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000065

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758432     -2023733.680    -0.991
   7   1s1/2  1/2  -1   2    -392.05758235      2023733.679     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353997      -180158.346    -0.998
   7   2s1/2  1/2  -1   2     -43.01361618       180157.916     0.998
                                                     -0.430     0.000

   7   2p3/2 -3/2  -2   9     -35.61753102       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755070       -10091.030    -0.333
   7   2p1/2 -1/2   1   5     -36.13785944       -53014.159     0.332
   7   2p3/2  1/2  -2   3     -35.61757038        10092.949     0.333
   7   2p1/2  1/2   1   3     -36.13784020        53012.314    -0.332
   7   2p3/2  3/2  -2   2     -35.61759007        30275.932     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573878       -25417.323    -1.000
   7   3s1/2  1/2  -1   3      -3.95593357        25417.476     1.000
                                                      0.153    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675217        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681503        -1199.033    -0.336
   7   3p1/2 -1/2   1   5      -2.09845448        -6337.413     0.336
   7   3p3/2  1/2  -2   3      -2.03687801         1205.254     0.330
   7   3p1/2  1/2   1   3      -2.09839126         6331.153    -0.330
   7   3p3/2  3/2  -2   3      -2.03694113         3606.410     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.277
                                      (S)            -0.278
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142278     -2312162.724    -0.990
   8   1s1/2  1/2  -1   2    -430.22143146      2312162.430     0.990
                                                     -0.294     0.000

   8   2s1/2 -1/2  -1   7     -48.06486146      -209115.424    -0.998
   8   2s1/2  1/2  -1   3     -48.06666503       209105.384     0.998
                                                    -10.040     0.000

   8   2p3/2 -3/2  -2   9     -40.11975419       -35187.707    -0.998
   8   2p3/2 -1/2  -2   3     -40.12022443       -11707.099    -0.335
   8   2p1/2 -1/2   1   5     -40.75429110       -61904.666     0.334
   8   2p3/2  1/2  -2   3     -40.12069535        11750.951     0.331
   8   2p1/2  1/2   1   3     -40.75383060        61862.536    -0.330
   8   2p3/2  3/2  -2   3     -40.12116695        35186.011     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50153570       -29952.460    -1.000
   8   3s1/2  1/2  -1   3      -4.50576344        29956.828     1.000
                                                      4.368    -0.000

   8   3p3/2 -3/2  -2  14      -2.39382848        -4287.891    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514982        -1369.879    -0.380
   8   3p1/2 -1/2   1   5      -2.47341366        -7629.112     0.379
   8   3p3/2  1/2  -2   4      -2.39651756         1499.136     0.284
   8   3p1/2  1/2   1   4      -2.47203962         7498.867    -0.284
   8   3p3/2  3/2  -2   3      -2.39793695         4288.880     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.940
                                      (S)            -5.966
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000391


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261110
                  INT       -0.0341261110     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000546469
                  INT       -0.0000546469     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019438
                  INT        0.0000019438     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119349921
                  INT       -0.0119349921     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004984771
                  INT       -0.0004984771     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000248952
                  INT       -0.0000248952     RAT   1.0000000000
 IT   3  charge   DNS        0.0100755756
                  INT        0.0100755756     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011567764
                  INT       -0.0011567764     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000183892
                  INT        0.0000183892     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370581
                  INT        0.0164370581     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010057218
                  INT       -0.0010057218     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000031828
                  INT       -0.0000031828     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874123
                  INT       -0.0338874123     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000902098
                  INT       -0.0000902098     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003630
                  INT        0.0000003630     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561916142
                  INT       -0.0561916142     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003025233
                  INT       -0.0003025233     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009981
                  INT        0.0000009981     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559491057
                  INT       -0.0559491057     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001132876
                  INT       -0.0001132876     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000279884
                  INT       -0.0000279884     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451862353
                  INT       -0.0451862353     RAT   1.0000000000
 IT   8  spin     DNS        0.0015047193
                  INT        0.0015047193     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001621622
                  INT       -0.0001621622     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000053097
 <SCF>:     TOTDOSEF    27.2911940076  TOTDOSEFX   27.2911940076

 <CHRDNS>:  TOTNOS       9.0000053097  DQ           0.0000053097
 <CHRDNS>:  TOTDOS      27.2911940076  TOTDOSX     27.2911940076


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000531 els.
 E_F CORRECTION     -0.00000019
 NEW FERMI ENERGY    0.70086839


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0080  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0128   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00005  0.00000   -0.00
 sum   3.1740   2.9603    0.0242  -0.0000  -0.00021 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.79 s      0.37
  p    2.3170   0.6544   -0.0021  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4583   2.6102   -0.2294  -0.0041   0.01263 -0.00008    -0.01 cor    0.36
  f    0.3589   0.0666    0.0026   0.0002  -0.00002  0.00001   -0.00
 sum  20.2629   3.8944   -0.2283  -0.0043   0.01259 -0.00009    -0.81 v+c   -0.44
 E_band         2.23387722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.38 s      1.23
  p    2.1341   0.7211    0.0010  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0734  -0.0131   0.00381  0.00018     0.10 cor    1.22
  f    0.3474   0.0633    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0693  -0.0137   0.00380  0.00018    -1.30 v+c   -0.07
 E_band         2.88149971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.76 s      1.90
  p    2.0652   0.7643    0.0022  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0638  -0.0199  -0.00199  0.00017     0.15 cor    1.89
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0691  -0.0206  -0.00198  0.00016    -1.62 v+c    0.27
 E_band         3.50840279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3041   1.5378    0.0077  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0029  -0.0005   0.00025 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0076  -0.0006   0.00014 -0.00000     0.30 v+c    0.31
 E_band         1.25933507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.21 s      0.09
  p    1.6824   0.7343    0.0044  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0774  -0.0008  -0.00384  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0842  -0.0013  -0.00400  0.00001    -0.20 v+c   -0.11
 E_band         2.15475577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022  -0.0000  -0.00000 -0.00000     0.08 s     -0.28
  p    1.6107   0.7912    0.0050  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1473   0.0033  -0.00560 -0.00014    -0.05 cor   -0.28
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1547   0.0029  -0.00575 -0.00014     0.04 v+c   -0.24
 E_band         2.79586071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.34 s     -5.97
  p    1.6033   0.8217    0.0046   0.0006  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6443   4.6092    0.3000   0.0605   0.01672 -0.00097    -0.63 cor   -5.94
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7523   6.1126    0.3070   0.0615   0.01657 -0.00098     2.69 v+c   -3.25
 E_band         3.44863964 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87955711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343506036837     
 <SCF>:   QEL    21.894356584947442     
 <SCF>:   QEL    22.985999864140453     
 <SCF>:   QEL    24.062957138543663     
 <SCF>:   QEL    13.017555917861833     
 <SCF>:   QEL    21.942437768103161     
 <SCF>:   QEL    23.032463701675947     
 <SCF>:   QEL    24.112556787834105     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455548

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9583D-05     B =  7.7530D-06
     rms-error for type  2:  V =  2.1798D-05     B =  6.3096D-05
     rms-error for type  3:  V =  2.6250D-05     B =  9.2071D-05
     rms-error for type  4:  V =  9.6739D-06     B =  1.4023D-04
     rms-error for type  5:  V =  2.1634D-05     B =  2.8123D-05
     rms-error for type  6:  V =  4.3813D-05     B =  1.7425D-05
     rms-error for type  7:  V =  2.3775D-05     B =  6.7491D-05
     rms-error for type  8:  V =  9.1658D-05     B =  9.7684D-05
     iter. 158     average:  V =  9.1658D-05     B =  1.4023D-04

     execution time for last iteration        13.637 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 158 ERR 0.917E-04 0.140E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455548    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026997     2     2    core     -
          V      3  23   2  s  1/2     -42.982306     2     4    core     -
          V      3  23   2  p  1/2     -36.106671
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736296
          Cr     4  24   2  p  3/2     -40.102705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650016     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718552
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057583     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137850
          V      7  23   2  p  3/2     -35.617561     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221428     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065764     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754061
          Cr     8  24   2  p  3/2     -40.120461     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634504      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38633974       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048707       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048125        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122698        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122468        -1181.425    -0.333
   1   2p1/2 -1/2   1   5      -3.99354239        -6004.587     0.333
   1   2p3/2  1/2  -2   2      -3.96122239         1181.004     0.333
   1   2p1/2  1/2   1   3      -3.99354468         6005.008    -0.333
   1   2p3/2  3/2  -2   2      -3.96122010         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634386     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61634115      1761355.706     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674173      -154129.882    -0.999
   2   2s1/2  1/2  -1   3     -38.12666467       154130.289     0.999
                                                      0.408    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961024       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958960        -8616.565    -0.333
   2   2p1/2 -1/2   1   5     -31.68257110       -45067.185     0.332
   2   2p3/2  1/2  -2   3     -31.25956898         8614.453     0.333
   2   2p1/2  1/2   1   3     -31.68259135        45069.227    -0.332
   2   2p3/2  3/2  -2   2     -31.25954835        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477852       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455309        21218.241     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63301070        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293614         -992.431    -0.329
   2   3p1/2 -1/2   1   5      -1.68094226        -5181.976     0.329
   2   3p3/2  1/2  -2   3      -1.63286180          984.707     0.337
   2   3p1/2  1/2   1   3      -1.68101670         5189.713    -0.337
   2   3p3/2  3/2  -2   3      -1.63278769         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.360
                                      (S)             0.363
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000181

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699873     -2023733.228    -0.991
   3   1s1/2  1/2  -1   2    -392.02699521      2023733.275     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246026      -180157.169    -0.998
   3   2s1/2  1/2  -1   3     -42.98215258       180158.852     0.998
                                                      1.682    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649999       -30275.979    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641898       -10095.993    -0.332
   3   2p1/2 -1/2   1   5     -36.10663158       -53009.712     0.331
   3   2p3/2  1/2  -2   3     -35.58633799        10088.094     0.333
   3   2p1/2  1/2   1   3     -36.10671090        53017.323    -0.332
   3   2p3/2  3/2  -2   3     -35.58625703        30276.264     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92988229       -25385.875    -1.000
   3   3s1/2  1/2  -1   3      -3.92908127        25385.362     1.000
                                                     -0.513     0.000

   3   3p3/2 -3/2  -2  14      -2.01242060        -3598.676    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215685        -1212.699    -0.322
   3   3p1/2 -1/2   1   5      -2.07331534        -6307.864     0.322
   3   3p3/2  1/2  -2   3      -2.01189536         1186.860     0.345
   3   3p1/2  1/2   1   3      -2.07357759         6333.820    -0.344
   3   3p3/2  3/2  -2   3      -2.01163607         3598.556     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.210
                                      (S)             1.217
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000246

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253383     -2312158.977    -0.990
   4   1s1/2  1/2  -1   2    -430.20252755      2312159.076     0.990
                                                      0.099    -0.000

   4   2s1/2 -1/2  -1   7     -48.04837607      -209107.261    -0.998
   4   2s1/2  1/2  -1   3     -48.04781478       209110.367     0.998
                                                      3.106    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292564       -35186.181    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277858       -11735.666    -0.332
   4   2p1/2 -1/2   1   5     -40.73622419       -61876.355     0.331
   4   2p3/2  1/2  -2   3     -40.10263159        11721.978     0.333
   4   2p1/2  1/2   1   3     -40.73636797        61889.511    -0.332
   4   2p3/2  3/2  -2   3     -40.10248467        35186.706     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48843571       -29939.426    -1.000
   4   3s1/2  1/2  -1   3      -4.48711521        29938.100     1.000
                                                     -1.326     0.000

   4   3p3/2 -3/2  -2  14      -2.38148512        -4284.253    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105208        -1448.721    -0.318
   4   3p1/2 -1/2   1   5      -2.45733289        -7540.974     0.318
   4   3p3/2  1/2  -2   3      -2.38062392         1408.338     0.348
   4   3p1/2  1/2   1   3      -2.45776296         7581.654    -0.348
   4   3p3/2  3/2  -2   3      -2.38020048         4283.955     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.871
                                      (S)             1.879
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000160

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525506      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525605       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174349       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174344        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270345        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270336        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506107        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270327         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506116         6011.267    -0.333
   5   2p3/2  3/2  -2   2      -3.98270318         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001753     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001456      1761353.579     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296681      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16295270       154128.654     0.999
                                                      0.063    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557039       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556626        -8615.488    -0.333
   6   2p1/2 -1/2   1   5     -31.71855019       -45066.753     0.332
   6   2p3/2  1/2  -2   3     -31.29556213         8615.064     0.333
   6   2p1/2  1/2   1   3     -31.71855427        45067.166    -0.332
   6   2p3/2  3/2  -2   2     -31.29555801        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337240       -21260.948    -1.000
   6   3s1/2  1/2  -1   3      -3.39332831        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936428        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934904         -992.636    -0.332
   6   3p1/2 -1/2   1   5      -1.70761646        -5201.963     0.332
   6   3p3/2  1/2  -2   3      -1.65933382          991.057     0.334
   6   3p1/2  1/2   1   3      -1.70763165         5203.535    -0.334
   6   3p3/2  3/2  -2   3      -1.65931860         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000065

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758419     -2023733.680    -0.991
   7   1s1/2  1/2  -1   2    -392.05758224      2023733.678     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354031      -180158.344    -0.998
   7   2s1/2  1/2  -1   2     -43.01361582       180157.918     0.998
                                                     -0.426     0.000

   7   2p3/2 -3/2  -2   9     -35.61753127       -30276.005    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755077       -10091.039    -0.333
   7   2p1/2 -1/2   1   5     -36.13785933       -53014.150     0.332
   7   2p3/2  1/2  -2   3     -35.61757027        10092.941     0.333
   7   2p1/2  1/2   1   3     -36.13784026        53012.322    -0.332
   7   2p3/2  3/2  -2   2     -35.61758977        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573968       -25417.324    -1.000
   7   3s1/2  1/2  -1   3      -3.95593269        25417.475     1.000
                                                      0.151    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675304        -3606.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681533        -1199.061    -0.336
   7   3p1/2 -1/2   1   5      -2.09845420        -6337.385     0.336
   7   3p3/2  1/2  -2   3      -2.03687774         1205.226     0.331
   7   3p1/2  1/2   1   3      -2.09839155         6331.182    -0.330
   7   3p3/2  3/2  -2   3      -2.03694028         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.275
                                      (S)            -0.276
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142375     -2312162.723    -0.990
   8   1s1/2  1/2  -1   2    -430.22143234      2312162.431     0.990
                                                     -0.291     0.000

   8   2s1/2 -1/2  -1   7     -48.06487112      -209115.374    -0.998
   8   2s1/2  1/2  -1   3     -48.06665665       209105.435     0.998
                                                     -9.940     0.000

   8   2p3/2 -3/2  -2   9     -40.11976192       -35187.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.12022747       -11707.317    -0.335
   8   2p1/2 -1/2   1   5     -40.75428946       -61904.457     0.334
   8   2p3/2  1/2  -2   3     -40.12069368        11750.730     0.331
   8   2p1/2  1/2   1   3     -40.75383357        61862.748    -0.330
   8   2p3/2  3/2  -2   3     -40.12116056        35186.019     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50155721       -29952.482    -1.000
   8   3s1/2  1/2  -1   3      -4.50574270        29956.807     1.000
                                                      4.325    -0.000

   8   3p3/2 -3/2  -2  14      -2.39384937        -4287.897    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515798        -1370.426    -0.379
   8   3p1/2 -1/2   1   5      -2.47340621        -7628.560     0.379
   8   3p3/2  1/2  -2   4      -2.39651209         1498.389     0.285
   8   3p1/2  1/2   1   4      -2.47204587         7499.619    -0.285
   8   3p3/2  3/2  -2   3      -2.39791680         4288.875     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.881
                                      (S)            -5.906
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000387


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261054
                  INT       -0.0341261054     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000541202
                  INT       -0.0000541202     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019246
                  INT        0.0000019246     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119350530
                  INT       -0.0119350530     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004935086
                  INT       -0.0004935086     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000246491
                  INT       -0.0000246491     RAT   1.0000000000
 IT   3  charge   DNS        0.0100755865
                  INT        0.0100755865     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011451574
                  INT       -0.0011451574     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000182002
                  INT        0.0000182002     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372804
                  INT        0.0164372804     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009957200
                  INT       -0.0009957200     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000031521
                  INT       -0.0000031521     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873938
                  INT       -0.0338873938     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000893166
                  INT       -0.0000893166     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003593
                  INT        0.0000003593     RAT   0.9999999998
 IT   6  charge   DNS       -0.0561915740
                  INT       -0.0561915740     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002995466
                  INT       -0.0002995466     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009871
                  INT        0.0000009871     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559491013
                  INT       -0.0559491013     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001122364
                  INT       -0.0001122364     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000277116
                  INT       -0.0000277116     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451868905
                  INT       -0.0451868905     RAT   1.0000000000
 IT   8  spin     DNS        0.0014895319
                  INT        0.0014895319     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001605479
                  INT       -0.0001605479     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997101
 <SCF>:     TOTDOSEF    27.2912317842  TOTDOSEFX   27.2912317842

 <CHRDNS>:  TOTNOS       8.9999997101  DQ          -0.0000002899
 <CHRDNS>:  TOTDOS      27.2912317842  TOTDOSX     27.2912317842


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000029 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086840


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0079  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0126   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00005  0.00000   -0.00
 sum   3.1740   2.9603    0.0239  -0.0000  -0.00021 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.36
  p    2.3170   0.6544   -0.0021  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4583   2.6102   -0.2271  -0.0040   0.01250 -0.00008    -0.01 cor    0.36
  f    0.3589   0.0666    0.0026   0.0002  -0.00002  0.00001   -0.00
 sum  20.2629   3.8944   -0.2261  -0.0043   0.01247 -0.00009    -0.80 v+c   -0.44
 E_band         2.23387578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0002  -0.00000  0.00000    -1.37 s      1.22
  p    2.1341   0.7211    0.0010  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0727  -0.0130   0.00377  0.00018     0.10 cor    1.21
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0686  -0.0135   0.00376  0.00018    -1.28 v+c   -0.07
 E_band         2.88149886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.74 s      1.88
  p    2.0652   0.7643    0.0022  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0631  -0.0197  -0.00197  0.00017     0.15 cor    1.87
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1137   6.0630    0.0684  -0.0204  -0.00196  0.00016    -1.60 v+c    0.27
 E_band         3.50840235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3041   1.5378    0.0076  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0029  -0.0004   0.00025 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0075  -0.0006   0.00014 -0.00000     0.29 v+c    0.30
 E_band         1.25933495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.21 s      0.09
  p    1.6825   0.7343    0.0044  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0766  -0.0008  -0.00380  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0833  -0.0013  -0.00396  0.00001    -0.20 v+c   -0.11
 E_band         2.15475533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022  -0.0000  -0.00000 -0.00000     0.08 s     -0.28
  p    1.6107   0.7912    0.0050  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1458   0.0033  -0.00554 -0.00014    -0.05 cor   -0.27
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1532   0.0029  -0.00569 -0.00014     0.04 v+c   -0.24
 E_band         2.79586046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.31 s     -5.91
  p    1.6033   0.8217    0.0045   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6444   4.6092    0.2970   0.0599   0.01655 -0.00096    -0.63 cor   -5.88
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7524   6.1126    0.3040   0.0609   0.01641 -0.00097     2.67 v+c   -3.21
 E_band         3.44864281 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00018
 E_band         4.87955716 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343542864281     
 <SCF>:   QEL    21.894354017289213     
 <SCF>:   QEL    22.985998491435605     
 <SCF>:   QEL    24.062956337921033     
 <SCF>:   QEL    13.017555511182156     
 <SCF>:   QEL    21.942437031421811     
 <SCF>:   QEL    23.032463368122073     
 <SCF>:   QEL    24.112561414911298     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.8956D-05     B =  7.2265D-06
     rms-error for type  2:  V =  7.2405D-06     B =  6.1753D-05
     rms-error for type  3:  V =  1.6051D-05     B =  9.2101D-05
     rms-error for type  4:  V =  8.8250D-06     B =  1.3959D-04
     rms-error for type  5:  V =  2.3716D-05     B =  2.8482D-05
     rms-error for type  6:  V =  2.9104D-05     B =  1.7326D-05
     rms-error for type  7:  V =  1.4964D-05     B =  6.6322D-05
     rms-error for type  8:  V =  5.5947D-05     B =  9.6119D-05
     iter. 159     average:  V =  5.5947D-05     B =  1.3959D-04

     execution time for last iteration        13.399 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 159 ERR 0.559E-04 0.140E-03 EF  0.70087  0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026998     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982704     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650016     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057583     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137850
          V      7  23   2  p  3/2     -35.617561     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221432     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065766     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754064
          Cr     8  24   2  p  3/2     -40.120464     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634546      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38634031       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048724       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048159        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122715        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122493        -1181.419    -0.333
   1   2p1/2 -1/2   1   5      -3.99354270        -6004.594     0.333
   1   2p3/2  1/2  -2   2      -3.96122270         1181.011     0.333
   1   2p1/2  1/2   1   3      -3.99354493         6005.002    -0.333
   1   2p3/2  3/2  -2   2      -3.96122047         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634406     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61634143      1761355.706     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674039      -154129.889    -0.999
   2   2s1/2  1/2  -1   3     -38.12666598       154130.283     0.999
                                                      0.393    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960919       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958926        -8616.529    -0.333
   2   2p1/2 -1/2   1   5     -31.68257146       -45067.221     0.332
   2   2p3/2  1/2  -2   3     -31.25956934         8614.489     0.333
   2   2p1/2  1/2   1   3     -31.68259101        45069.193    -0.332
   2   2p3/2  3/2  -2   2     -31.25954942        25846.560     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477445       -21218.298    -1.000
   2   3s1/2  1/2  -1   3      -3.36455679        21218.242     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.63300667        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293468         -992.296    -0.329
   2   3p1/2 -1/2   1   5      -1.68094334        -5182.111     0.329
   2   3p3/2  1/2  -2   3      -1.63286291          984.839     0.337
   2   3p1/2  1/2   1   3      -1.68101522         5189.581    -0.337
   2   3p3/2  3/2  -2   3      -1.63279135         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.347
                                      (S)             0.350
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000174

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699980     -2023733.229    -0.991
   3   1s1/2  1/2  -1   2    -392.02699638      2023733.275     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245555      -180157.200    -0.998
   3   2s1/2  1/2  -1   3     -42.98215876       180158.823     0.998
                                                      1.623    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649647       -30275.985    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641833       -10095.853    -0.332
   3   2p1/2 -1/2   1   5     -36.10663376       -53009.847     0.331
   3   2p3/2  1/2  -2   3     -35.58634020        10088.234     0.333
   3   2p1/2  1/2   1   3     -36.10671027        53017.189    -0.332
   3   2p3/2  3/2  -2   3     -35.58626210        30276.259     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92986836       -25385.867    -1.000
   3   3s1/2  1/2  -1   3      -3.92909569        25385.373     1.000
                                                     -0.494     0.000

   3   3p3/2 -3/2  -2  14      -2.01240694        -3598.674    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215260        -1212.225    -0.322
   3   3p1/2 -1/2   1   5      -2.07332005        -6308.340     0.322
   3   3p3/2  1/2  -2   3      -2.01190036         1187.300     0.344
   3   3p1/2  1/2   1   3      -2.07357302         6333.378    -0.344
   3   3p3/2  3/2  -2   3      -2.01165016         3598.558     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.167
                                      (S)             1.174
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000237

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253492     -2312158.979    -0.990
   4   1s1/2  1/2  -1   2    -430.20252884      2312159.075     0.990
                                                      0.096    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836714      -209107.317    -0.998
   4   2s1/2  1/2  -1   3     -48.04782553       209110.314     0.998
                                                      2.997    -0.000

   4   2p3/2 -3/2  -2   9     -40.10291885       -35186.191    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277695       -11735.425    -0.332
   4   2p1/2 -1/2   1   5     -40.73622765       -61876.586     0.331
   4   2p3/2  1/2  -2   3     -40.10263511        11722.217     0.333
   4   2p1/2  1/2   1   3     -40.73636639        61889.281    -0.332
   4   2p3/2  3/2  -2   3     -40.10249334        35186.697     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841285       -29939.404    -1.000
   4   3s1/2  1/2  -1   3      -4.48713867        29938.125     1.000
                                                     -1.279     0.000

   4   3p3/2 -3/2  -2  14      -2.38146285        -4284.248    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104516        -1447.978    -0.319
   4   3p1/2 -1/2   1   5      -2.45734037        -7541.722     0.318
   4   3p3/2  1/2  -2   3      -2.38063202         1409.013     0.347
   4   3p1/2  1/2   1   3      -2.45775535         7580.975    -0.347
   4   3p3/2  3/2  -2   3      -2.38022327         4283.961     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.805
                                      (S)             1.813
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000155

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525554      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525648       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174374       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174368        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270372        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270362        -1182.508    -0.333
   5   2p1/2 -1/2   1   6      -4.01506133        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270353         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01506142         6011.268    -0.333
   5   2p3/2  3/2  -2   2      -3.98270343         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001773     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001486      1761353.579     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296719      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16295330       154128.654     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557075       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556670        -8615.484    -0.333
   6   2p1/2 -1/2   1   5     -31.71855070       -45066.757     0.332
   6   2p3/2  1/2  -2   3     -31.29556264         8615.068     0.333
   6   2p1/2  1/2   1   3     -31.71855470        45067.162    -0.332
   6   2p3/2  3/2  -2   2     -31.29555859        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337235       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332900        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936417        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934920         -992.622    -0.332
   6   3p1/2 -1/2   1   5      -1.70761689        -5201.977     0.332
   6   3p3/2  1/2  -2   3      -1.65933424          991.071     0.334
   6   3p1/2  1/2   1   3      -1.70763181         5203.522    -0.334
   6   3p3/2  3/2  -2   3      -1.65931929         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758420     -2023733.679    -0.991
   7   1s1/2  1/2  -1   2    -392.05758231      2023733.678     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354232      -180158.334    -0.998
   7   2s1/2  1/2  -1   2     -43.01361452       180157.926     0.998
                                                     -0.408     0.000

   7   2p3/2 -3/2  -2   9     -35.61753287       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755152       -10091.081    -0.333
   7   2p1/2 -1/2   1   5     -36.13785924       -53014.110     0.332
   7   2p3/2  1/2  -2   3     -35.61757017        10092.899     0.333
   7   2p1/2  1/2   1   3     -36.13784100        53012.362    -0.332
   7   2p3/2  3/2  -2   2     -35.61758881        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574423       -25417.328    -1.000
   7   3s1/2  1/2  -1   3      -3.95592878        25417.473     1.000
                                                      0.145    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675745        -3606.372    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681701        -1199.196    -0.336
   7   3p1/2 -1/2   1   5      -2.09845311        -6337.250     0.336
   7   3p3/2  1/2  -2   3      -2.03687668         1205.089     0.331
   7   3p1/2  1/2   1   3      -2.09839322         6331.320    -0.330
   7   3p3/2  3/2  -2   3      -2.03693646         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.262
                                      (S)            -0.264
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142742     -2312162.719    -0.990
   8   1s1/2  1/2  -1   2    -430.22143573      2312162.437     0.990
                                                     -0.282     0.000

   8   2s1/2 -1/2  -1   7     -48.06490148      -209115.222    -0.998
   8   2s1/2  1/2  -1   3     -48.06663145       209105.592     0.998
                                                     -9.630     0.000

   8   2p3/2 -3/2  -2   9     -40.11978638       -35187.673    -0.998
   8   2p3/2 -1/2  -2   3     -40.12023746       -11707.988    -0.335
   8   2p1/2 -1/2   1   5     -40.75428503       -61903.813     0.333
   8   2p3/2  1/2  -2   3     -40.12068916        11750.050     0.331
   8   2p1/2  1/2   1   3     -40.75384332        61863.402    -0.330
   8   2p3/2  3/2  -2   3     -40.12114149        35186.046     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50162362       -29952.553    -1.000
   8   3s1/2  1/2  -1   3      -4.50567889        29956.743     1.000
                                                      4.190    -0.000

   8   3p3/2 -3/2  -2  14      -2.39391387        -4287.913    -1.000
   8   3p3/2 -1/2  -2   4      -2.39518316        -1372.118    -0.378
   8   3p1/2 -1/2   1   5      -2.47338340        -7626.854     0.377
   8   3p3/2  1/2  -2   4      -2.39649525         1496.092     0.286
   8   3p1/2  1/2   1   4      -2.47206528         7501.933    -0.286
   8   3p3/2  3/2  -2   3      -2.39785476         4288.860     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.698
                                      (S)            -5.722
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000375


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341263549
                  INT       -0.0341263549     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000524937
                  INT       -0.0000524937     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018645
                  INT        0.0000018645     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119339616
                  INT       -0.0119339616     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004775828
                  INT       -0.0004775828     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239236
                  INT       -0.0000239236     RAT   1.0000000000
 IT   3  charge   DNS        0.0100755135
                  INT        0.0100755135     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011083059
                  INT       -0.0011083059     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000175814
                  INT        0.0000175814     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370463
                  INT        0.0164370463     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009642182
                  INT       -0.0009642182     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030283
                  INT       -0.0000030283     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874905
                  INT       -0.0338874905     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000865212
                  INT       -0.0000865212     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003446
                  INT        0.0000003446     RAT   0.9999999997
 IT   6  charge   DNS       -0.0561920725
                  INT       -0.0561920725     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002903707
                  INT       -0.0002903707     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009360
                  INT        0.0000009360     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559500970
                  INT       -0.0559500970     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001097836
                  INT       -0.0001097836     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000268069
                  INT       -0.0000268069     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451902418
                  INT       -0.0451902418     RAT   1.0000000000
 IT   8  spin     DNS        0.0014415781
                  INT        0.0014415781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001555235
                  INT       -0.0001555235     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000029195
 <SCF>:     TOTDOSEF    27.2911016736  TOTDOSEFX   27.2911016736

 <CHRDNS>:  TOTNOS       9.0000029195  DQ           0.0000029195
 <CHRDNS>:  TOTDOS      27.2911016736  TOTDOSX     27.2911016736


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000292 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.70086829


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0077  -0.0003   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0122   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0231  -0.0000  -0.00020 -0.00000    -0.42 v+c   -0.41
 E_band         1.28607966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.35
  p    2.3169   0.6544   -0.0020  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4581   2.6102   -0.2198  -0.0039   0.01211 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2625   3.8944   -0.2189  -0.0042   0.01207 -0.00009    -0.77 v+c   -0.43
 E_band         2.23387453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.32 s      1.17
  p    2.1341   0.7211    0.0009  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9374   3.5947   -0.0705  -0.0126   0.00367  0.00018     0.09 cor    1.17
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5433   4.9860   -0.0666  -0.0131   0.00366  0.00017    -1.24 v+c   -0.07
 E_band         2.88149730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.68 s      1.81
  p    2.0652   0.7643    0.0021  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0609  -0.0190  -0.00188  0.00016     0.14 cor    1.81
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0660  -0.0197  -0.00188  0.00016    -1.55 v+c    0.26
 E_band         3.50840079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0073  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0072  -0.0006   0.00014 -0.00000     0.28 v+c    0.29
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0020  -0.0001  -0.00000  0.00000    -0.20 s      0.09
  p    1.6824   0.7343    0.0042  -0.0004  -0.00015  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0741  -0.0008  -0.00368  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0805  -0.0013  -0.00383  0.00001    -0.19 v+c   -0.11
 E_band         2.15475432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021  -0.0000  -0.00000 -0.00000     0.08 s     -0.26
  p    1.6107   0.7912    0.0048  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1410   0.0031  -0.00536 -0.00013    -0.05 cor   -0.26
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1481   0.0028  -0.00551 -0.00013     0.03 v+c   -0.23
 E_band         2.79585927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.20 s     -5.72
  p    1.6032   0.8217    0.0043   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6447   4.6092    0.2876   0.0580   0.01603 -0.00093    -0.61 cor   -5.70
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7527   6.1126    0.2943   0.0590   0.01590 -0.00094     2.58 v+c   -3.11
 E_band         3.44864800 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87955637 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343170445393     
 <SCF>:   QEL    21.894352146014462     
 <SCF>:   QEL    22.985996916742145     
 <SCF>:   QEL    24.062954421705257     
 <SCF>:   QEL    13.017555236878948     
 <SCF>:   QEL    21.942436229081800     
 <SCF>:   QEL    23.032462739500694     
 <SCF>:   QEL    24.112568785532911     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.0237D-05     B =  6.8523D-06
     rms-error for type  2:  V =  1.8715D-05     B =  6.1974D-05
     rms-error for type  3:  V =  8.4074D-06     B =  9.2773D-05
     rms-error for type  4:  V =  1.7533D-05     B =  1.3818D-04
     rms-error for type  5:  V =  3.1457D-05     B =  2.8593D-05
     rms-error for type  6:  V =  1.1948D-05     B =  1.7503D-05
     rms-error for type  7:  V =  1.0543D-05     B =  6.4936D-05
     rms-error for type  8:  V =  6.9178D-05     B =  9.0904D-05
     iter. 160     average:  V =  6.9178D-05     B =  1.3818D-04

     execution time for last iteration        13.599 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 160 ERR 0.692E-04 0.138E-03 EF  0.70087 -0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993544
          Al     1  13   2  p  3/2      -3.961224     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026998     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415256     2     2    core     -
          Al     5  13   2  s  1/2      -6.771744     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650016     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718553
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057583     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137850
          V      7  23   2  p  3/2     -35.617561     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221431     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065766     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754063
          Cr     8  24   2  p  3/2     -40.120464     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634537      -345271.226    -0.997
   1   1s1/2  1/2  -1   2    -109.38634021       345271.231     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048718       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048151        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122709        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122486        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99354263        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96122263         1181.010     0.333
   1   2p1/2  1/2   1   3      -3.99354486         6005.002    -0.333
   1   2p3/2  3/2  -2   2      -3.96122040         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634408     -1761355.693    -0.992
   2   1s1/2  1/2  -1   2    -355.61634144      1761355.706     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674055      -154129.889    -0.999
   2   2s1/2  1/2  -1   3     -38.12666583       154130.284     0.999
                                                      0.395    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960932       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958931        -8616.533    -0.333
   2   2p1/2 -1/2   1   5     -31.68257143       -45067.216     0.332
   2   2p3/2  1/2  -2   3     -31.25956930         8614.485     0.333
   2   2p1/2  1/2   1   3     -31.68259106        45069.197    -0.332
   2   2p3/2  3/2  -2   2     -31.25954930        25846.560     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477494       -21218.298    -1.000
   2   3s1/2  1/2  -1   3      -3.36455632        21218.242     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.63300716        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293485         -992.313    -0.329
   2   3p1/2 -1/2   1   5      -1.68094319        -5182.094     0.329
   2   3p3/2  1/2  -2   3      -1.63286276          984.822     0.337
   2   3p1/2  1/2   1   3      -1.68101539         5189.598    -0.337
   2   3p3/2  3/2  -2   3      -1.63279088         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.349
                                      (S)             0.352
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000175

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02699970     -2023733.229    -0.991
   3   1s1/2  1/2  -1   2    -392.02699627      2023733.275     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245603      -180157.197    -0.998
   3   2s1/2  1/2  -1   3     -42.98215807       180158.826     0.998
                                                      1.629    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649683       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641838       -10095.868    -0.332
   3   2p1/2 -1/2   1   5     -36.10663350       -53009.833     0.331
   3   2p3/2  1/2  -2   3     -35.58633994        10088.218     0.333
   3   2p1/2  1/2   1   3     -36.10671032        53017.203    -0.332
   3   2p3/2  3/2  -2   3     -35.58626153        30276.260     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92986984       -25385.868    -1.000
   3   3s1/2  1/2  -1   3      -3.92909410        25385.372     1.000
                                                     -0.496     0.000

   3   3p3/2 -3/2  -2  14      -2.01240839        -3598.674    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215303        -1212.276    -0.322
   3   3p1/2 -1/2   1   5      -2.07331951        -6308.289     0.322
   3   3p3/2  1/2  -2   3      -2.01189979         1187.253     0.344
   3   3p1/2  1/2   1   3      -2.07357349         6333.426    -0.344
   3   3p3/2  3/2  -2   3      -2.01164862         3598.558     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.172
                                      (S)             1.178
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000238

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253476     -2312158.979    -0.990
   4   1s1/2  1/2  -1   2    -430.20252865      2312159.075     0.990
                                                      0.096    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836811      -209107.310    -0.998
   4   2s1/2  1/2  -1   3     -48.04782425       209110.320     0.998
                                                      3.009    -0.000

   4   2p3/2 -3/2  -2   9     -40.10291958       -35186.190    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277709       -11735.453    -0.332
   4   2p1/2 -1/2   1   5     -40.73622721       -61876.560     0.331
   4   2p3/2  1/2  -2   3     -40.10263466        11722.190     0.333
   4   2p1/2  1/2   1   3     -40.73636652        61889.307    -0.332
   4   2p3/2  3/2  -2   3     -40.10249230        35186.698     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841543       -29939.407    -1.000
   4   3s1/2  1/2  -1   3      -4.48713596        29938.122     1.000
                                                     -1.285     0.000

   4   3p3/2 -3/2  -2  14      -2.38146536        -4284.249    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104593        -1448.063    -0.319
   4   3p1/2 -1/2   1   5      -2.45733949        -7541.637     0.318
   4   3p3/2  1/2  -2   3      -2.38063107         1408.936     0.348
   4   3p1/2  1/2   1   3      -2.45775620         7581.052    -0.347
   4   3p3/2  3/2  -2   3      -2.38022065         4283.960     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.812
                                      (S)             1.821
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000155

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525542      -345275.733    -0.997
   5   1s1/2  1/2  -1   2    -109.41525637       345275.738     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174365       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174359        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270363        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270354        -1182.508    -0.333
   5   2p1/2 -1/2   1   6      -4.01506125        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270344         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506134         6011.268    -0.333
   5   2p3/2  3/2  -2   2      -3.98270335         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001756     -1761353.566    -0.992
   6   1s1/2  1/2  -1   2    -355.65001468      1761353.579     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296706      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16295318       154128.654     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557062       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556656        -8615.484    -0.333
   6   2p1/2 -1/2   1   5     -31.71855057       -45066.757     0.332
   6   2p3/2  1/2  -2   3     -31.29556251         8615.068     0.333
   6   2p1/2  1/2   1   3     -31.71855457        45067.162    -0.332
   6   2p3/2  3/2  -2   2     -31.29555845        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337228       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332894        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936411        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934914         -992.622    -0.332
   6   3p1/2 -1/2   1   5      -1.70761683        -5201.977     0.332
   6   3p3/2  1/2  -2   3      -1.65933418          991.071     0.334
   6   3p1/2  1/2   1   3      -1.70763175         5203.522    -0.334
   6   3p3/2  3/2  -2   3      -1.65931924         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758403     -2023733.679    -0.991
   7   1s1/2  1/2  -1   2    -392.05758213      2023733.678     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354194      -180158.335    -0.998
   7   2s1/2  1/2  -1   2     -43.01361461       180157.925     0.998
                                                     -0.410     0.000

   7   2p3/2 -3/2  -2   9     -35.61753255       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755131       -10091.075    -0.333
   7   2p1/2 -1/2   1   5     -36.13785915       -53014.116     0.332
   7   2p3/2  1/2  -2   3     -35.61757008        10092.905     0.333
   7   2p1/2  1/2   1   3     -36.13784079        53012.357    -0.332
   7   2p3/2  3/2  -2   2     -35.61758885        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574356       -25417.327    -1.000
   7   3s1/2  1/2  -1   3      -3.95592931        25417.473     1.000
                                                      0.146    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675680        -3606.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681675        -1199.177    -0.336
   7   3p1/2 -1/2   1   5      -2.09845325        -6337.269     0.336
   7   3p3/2  1/2  -2   3      -2.03687681         1205.109     0.331
   7   3p1/2  1/2   1   3      -2.09839296         6331.300    -0.330
   7   3p3/2  3/2  -2   3      -2.03693698         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.264
                                      (S)            -0.266
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22142729     -2312162.720    -0.990
   8   1s1/2  1/2  -1   2    -430.22143564      2312162.437     0.990
                                                     -0.283     0.000

   8   2s1/2 -1/2  -1   7     -48.06489851      -209115.238    -0.998
   8   2s1/2  1/2  -1   3     -48.06663404       209105.577     0.998
                                                     -9.661     0.000

   8   2p3/2 -3/2  -2   9     -40.11978402       -35187.675    -0.998
   8   2p3/2 -1/2  -2   3     -40.12023655       -11707.921    -0.335
   8   2p1/2 -1/2   1   5     -40.75428557       -61903.878     0.333
   8   2p3/2  1/2  -2   3     -40.12068970        11750.118     0.331
   8   2p1/2  1/2   1   3     -40.75384244        61863.337    -0.330
   8   2p3/2  3/2  -2   3     -40.12114349        35186.044     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50161690       -29952.546    -1.000
   8   3s1/2  1/2  -1   3      -4.50568522        29956.749     1.000
                                                      4.203    -0.000

   8   3p3/2 -3/2  -2  14      -2.39390735        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39518058        -1371.948    -0.378
   8   3p1/2 -1/2   1   5      -2.47338562        -7627.025     0.378
   8   3p3/2  1/2  -2   4      -2.39649688         1496.321     0.286
   8   3p1/2  1/2   1   4      -2.47206327         7501.702    -0.286
   8   3p3/2  3/2  -2   3      -2.39786091         4288.862     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.716
                                      (S)            -5.741
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262833
                  INT       -0.0341262833     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000526555
                  INT       -0.0000526555     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018706
                  INT        0.0000018706     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119342245
                  INT       -0.0119342245     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004792471
                  INT       -0.0004792471     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239923
                  INT       -0.0000239923     RAT   1.0000000000
 IT   3  charge   DNS        0.0100755798
                  INT        0.0100755798     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011121220
                  INT       -0.0011121220     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176479
                  INT        0.0000176479     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372572
                  INT        0.0164372572     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009674480
                  INT       -0.0009674480     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030444
                  INT       -0.0000030444     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874517
                  INT       -0.0338874517     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000868053
                  INT       -0.0000868053     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003465
                  INT        0.0000003465     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561919062
                  INT       -0.0561919062     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002912860
                  INT       -0.0002912860     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009434
                  INT        0.0000009434     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559498232
                  INT       -0.0559498232     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001099290
                  INT       -0.0001099290     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000269034
                  INT       -0.0000269034     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451897381
                  INT       -0.0451897381     RAT   1.0000000000
 IT   8  spin     DNS        0.0014465224
                  INT        0.0014465224     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001560319
                  INT       -0.0001560319     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991518
 <SCF>:     TOTDOSEF    27.2911499134  TOTDOSEFX   27.2911499134

 <CHRDNS>:  TOTNOS       8.9999991518  DQ          -0.0000008482
 <CHRDNS>:  TOTDOS      27.2911499134  TOTDOSX     27.2911499134


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000085 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.70086833


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0077  -0.0003   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0123   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0232  -0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28607980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.35
  p    2.3170   0.6544   -0.0020  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4581   2.6102   -0.2206  -0.0039   0.01215 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2626   3.8944   -0.2196  -0.0042   0.01211 -0.00009    -0.78 v+c   -0.43
 E_band         2.23387492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.33 s      1.18
  p    2.1341   0.7211    0.0009  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9375   3.5947   -0.0707  -0.0126   0.00368  0.00018     0.09 cor    1.17
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5434   4.9860   -0.0668  -0.0131   0.00367  0.00017    -1.25 v+c   -0.07
 E_band         2.88149769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.69 s      1.82
  p    2.0652   0.7643    0.0021  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0612  -0.0191  -0.00190  0.00016     0.14 cor    1.81
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0662  -0.0198  -0.00189  0.00016    -1.55 v+c    0.26
 E_band         3.50840122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0073  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0073  -0.0006   0.00014 -0.00000     0.28 v+c    0.29
 E_band         1.25933452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0020  -0.0001  -0.00000  0.00000    -0.20 s      0.09
  p    1.6824   0.7343    0.0042  -0.0004  -0.00015  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0744  -0.0008  -0.00369  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0808  -0.0013  -0.00384  0.00001    -0.19 v+c   -0.11
 E_band         2.15475454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021  -0.0000  -0.00000 -0.00000     0.08 s     -0.27
  p    1.6107   0.7912    0.0048  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1415   0.0032  -0.00538 -0.00013    -0.05 cor   -0.26
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1486   0.0028  -0.00553 -0.00013     0.04 v+c   -0.23
 E_band         2.79585952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.21 s     -5.74
  p    1.6032   0.8217    0.0044   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6447   4.6092    0.2886   0.0582   0.01608 -0.00094    -0.61 cor   -5.72
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7526   6.1126    0.2953   0.0592   0.01595 -0.00094     2.59 v+c   -3.12
 E_band         3.44864701 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87955661 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343240818121     
 <SCF>:   QEL    21.894352677442210     
 <SCF>:   QEL    22.985997308587280     
 <SCF>:   QEL    24.062954917986200     
 <SCF>:   QEL    13.017555289631403     
 <SCF>:   QEL    21.942436398157998     
 <SCF>:   QEL    23.032462873916923     
 <SCF>:   QEL    24.112567052110489     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9563D-05     B =  6.8132D-06
     rms-error for type  2:  V =  1.5269D-05     B =  6.1483D-05
     rms-error for type  3:  V =  1.0001D-05     B =  9.2584D-05
     rms-error for type  4:  V =  1.4620D-05     B =  1.3813D-04
     rms-error for type  5:  V =  2.9173D-05     B =  2.8603D-05
     rms-error for type  6:  V =  1.5127D-05     B =  1.7412D-05
     rms-error for type  7:  V =  8.8839D-06     B =  6.4855D-05
     rms-error for type  8:  V =  5.7392D-05     B =  9.1565D-05
     iter. 161     average:  V =  5.7392D-05     B =  1.3813D-04

     execution time for last iteration        13.420 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 161 ERR 0.574E-04 0.138E-03 EF  0.70087  0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026999     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415255     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650015     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718552
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057582     2     2    core     -
          V      7  23   2  s  1/2     -43.013578     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617560     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221434     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065768     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754065
          Cr     8  24   2  p  3/2     -40.120465     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634501      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38633984       345271.230     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048683       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048117        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122678        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122455        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99354232        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96122232         1181.010     0.333
   1   2p1/2  1/2   1   3      -3.99354455         6005.002    -0.333
   1   2p3/2  3/2  -2   2      -3.96122008         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634497     -1761355.694    -0.992
   2   1s1/2  1/2  -1   2    -355.61634234      1761355.707     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674111      -154129.889    -0.999
   2   2s1/2  1/2  -1   3     -38.12666614       154130.285     0.999
                                                      0.397    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960990       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958983        -8616.536    -0.333
   2   2p1/2 -1/2   1   5     -31.68257189       -45067.214     0.332
   2   2p3/2  1/2  -2   3     -31.25956976         8614.482     0.333
   2   2p1/2  1/2   1   3     -31.68259158        45069.200    -0.332
   2   2p3/2  3/2  -2   2     -31.25954969        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477546       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455614        21218.242     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.63300766        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293512         -992.325    -0.329
   2   3p1/2 -1/2   1   5      -1.68094324        -5182.082     0.329
   2   3p3/2  1/2  -2   3      -1.63286280          984.811     0.337
   2   3p1/2  1/2   1   3      -1.68101566         5189.610    -0.337
   2   3p3/2  3/2  -2   3      -1.63279069         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.350
                                      (S)             0.353
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700053     -2023733.230    -0.991
   3   1s1/2  1/2  -1   2    -392.02699710      2023733.275     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245667      -180157.196    -0.998
   3   2s1/2  1/2  -1   3     -42.98215808       180158.828     0.998
                                                      1.633    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649745       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641884       -10095.876    -0.332
   3   2p1/2 -1/2   1   5     -36.10663380       -53009.826     0.331
   3   2p3/2  1/2  -2   3     -35.58634024        10088.211     0.333
   3   2p1/2  1/2   1   3     -36.10671078        53017.211    -0.332
   3   2p3/2  3/2  -2   3     -35.58626167        30276.260     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92987069       -25385.869    -1.000
   3   3s1/2  1/2  -1   3      -3.92909334        25385.371     1.000
                                                     -0.497     0.000

   3   3p3/2 -3/2  -2  14      -2.01240922        -3598.675    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215332        -1212.303    -0.322
   3   3p1/2 -1/2   1   5      -2.07331930        -6308.262     0.322
   3   3p3/2  1/2  -2   3      -2.01189956         1187.228     0.344
   3   3p1/2  1/2   1   3      -2.07357380         6333.451    -0.344
   3   3p3/2  3/2  -2   3      -2.01164787         3598.558     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.174
                                      (S)             1.181
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000239

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253523     -2312158.979    -0.990
   4   1s1/2  1/2  -1   2    -430.20252913      2312159.076     0.990
                                                      0.096    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836904      -209107.307    -0.998
   4   2s1/2  1/2  -1   3     -48.04782384       209110.324     0.998
                                                      3.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292037       -35186.189    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277753       -11735.469    -0.332
   4   2p1/2 -1/2   1   5     -40.73622732       -61876.544     0.331
   4   2p3/2  1/2  -2   3     -40.10263476        11722.173     0.333
   4   2p1/2  1/2   1   3     -40.73636696        61889.323    -0.332
   4   2p3/2  3/2  -2   3     -40.10249205        35186.698     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841708       -29939.409    -1.000
   4   3s1/2  1/2  -1   3      -4.48713444        29938.121     1.000
                                                     -1.288     0.000

   4   3p3/2 -3/2  -2  14      -2.38146697        -4284.249    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104648        -1448.114    -0.319
   4   3p1/2 -1/2   1   5      -2.45733905        -7541.586     0.318
   4   3p3/2  1/2  -2   3      -2.38063059         1408.889     0.348
   4   3p1/2  1/2   1   3      -2.45775679         7581.099    -0.347
   4   3p3/2  3/2  -2   3      -2.38021915         4283.960     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.817
                                      (S)             1.825
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000156

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525498      -345275.732    -0.997
   5   1s1/2  1/2  -1   2    -109.41525593       345275.737     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174331       -23352.220    -1.000
   5   2s1/2  1/2  -1   1      -6.77174326        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270333        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270323        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506095        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270314         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506103         6011.267    -0.333
   5   2p3/2  3/2  -2   2      -3.98270305         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001660     -1761353.565    -0.992
   6   1s1/2  1/2  -1   2    -355.65001372      1761353.578     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296675      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16295295       154128.652     0.999
                                                      0.062    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557024       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556621        -8615.482    -0.333
   6   2p1/2 -1/2   1   5     -31.71855023       -45066.758     0.332
   6   2p3/2  1/2  -2   3     -31.29556218         8615.069     0.333
   6   2p1/2  1/2   1   3     -31.71855421        45067.161    -0.332
   6   2p3/2  3/2  -2   2     -31.29555814        25845.833     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337219       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332912        21260.961     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936402        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934914         -992.618    -0.332
   6   3p1/2 -1/2   1   5      -1.70761691        -5201.982     0.332
   6   3p3/2  1/2  -2   3      -1.65933427          991.075     0.334
   6   3p1/2  1/2   1   3      -1.70763175         5203.517    -0.334
   6   3p3/2  3/2  -2   3      -1.65931941         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758288     -2023733.678    -0.991
   7   1s1/2  1/2  -1   2    -392.05758098      2023733.677     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354118      -180158.335    -0.998
   7   2s1/2  1/2  -1   2     -43.01361435       180157.922     0.998
                                                     -0.413     0.000

   7   2p3/2 -3/2  -2   9     -35.61753176       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755066       -10091.068    -0.333
   7   2p1/2 -1/2   1   5     -36.13785862       -53014.121     0.332
   7   2p3/2  1/2  -2   3     -35.61756956        10092.911     0.333
   7   2p1/2  1/2   1   3     -36.13784013        53012.350    -0.332
   7   2p3/2  3/2  -2   2     -35.61758846        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574292       -25417.326    -1.000
   7   3s1/2  1/2  -1   3      -3.95592997        25417.473     1.000
                                                      0.147    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675618        -3606.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681654        -1199.156    -0.336
   7   3p1/2 -1/2   1   5      -2.09845347        -6337.290     0.336
   7   3p3/2  1/2  -2   3      -2.03687702         1205.130     0.331
   7   3p1/2  1/2   1   3      -2.09839275         6331.279    -0.330
   7   3p3/2  3/2  -2   3      -2.03693762         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.266
                                      (S)            -0.267
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143029     -2312162.722    -0.990
   8   1s1/2  1/2  -1   2    -430.22143865      2312162.439     0.990
                                                     -0.283     0.000

   8   2s1/2 -1/2  -1   7     -48.06489924      -209115.245    -0.998
   8   2s1/2  1/2  -1   3     -48.06663590       209105.577     0.998
                                                     -9.668     0.000

   8   2p3/2 -3/2  -2   9     -40.11978508       -35187.677    -0.998
   8   2p3/2 -1/2  -2   3     -40.12023790       -11707.908    -0.335
   8   2p1/2 -1/2   1   5     -40.75428723       -61903.893     0.333
   8   2p3/2  1/2  -2   3     -40.12069135        11750.133     0.331
   8   2p1/2  1/2   1   3     -40.75384381        61863.325    -0.330
   8   2p3/2  3/2  -2   3     -40.12114544        35186.044     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50161513       -29952.547    -1.000
   8   3s1/2  1/2  -1   3      -4.50568608        29956.753     1.000
                                                      4.206    -0.000

   8   3p3/2 -3/2  -2  14      -2.39390560        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39517963        -1371.914    -0.378
   8   3p1/2 -1/2   1   5      -2.47338565        -7627.061     0.378
   8   3p3/2  1/2  -2   4      -2.39649678         1496.368     0.286
   8   3p1/2  1/2   1   4      -2.47206244         7501.656    -0.286
   8   3p3/2  3/2  -2   3      -2.39786172         4288.862     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.720
                                      (S)            -5.744
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262682
                  INT       -0.0341262682     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000526702
                  INT       -0.0000526702     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018721
                  INT        0.0000018721     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119340437
                  INT       -0.0119340437     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004798539
                  INT       -0.0004798539     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239889
                  INT       -0.0000239889     RAT   1.0000000000
 IT   3  charge   DNS        0.0100758138
                  INT        0.0100758138     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011133324
                  INT       -0.0011133324     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176785
                  INT        0.0000176785     RAT   1.0000000000
 IT   4  charge   DNS        0.0164374436
                  INT        0.0164374436     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009683023
                  INT       -0.0009683023     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030605
                  INT       -0.0000030605     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874312
                  INT       -0.0338874312     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000868709
                  INT       -0.0000868709     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003485
                  INT        0.0000003485     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561918373
                  INT       -0.0561918373     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002914261
                  INT       -0.0002914261     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009521
                  INT        0.0000009521     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559497550
                  INT       -0.0559497550     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001095727
                  INT       -0.0001095727     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000269419
                  INT       -0.0000269419     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451900013
                  INT       -0.0451900013     RAT   1.0000000000
 IT   8  spin     DNS        0.0014480812
                  INT        0.0014480812     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001561540
                  INT       -0.0001561540     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981886
 <SCF>:     TOTDOSEF    27.2911205282  TOTDOSEFX   27.2911205282

 <CHRDNS>:  TOTNOS       8.9999981886  DQ          -0.0000018114
 <CHRDNS>:  TOTDOS      27.2911205282  TOTDOSX     27.2911205282


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000181 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.70086839


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0077  -0.0003   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0123   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0232  -0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28607994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.35
  p    2.3170   0.6544   -0.0020  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4582   2.6102   -0.2208  -0.0039   0.01216 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2627   3.8944   -0.2198  -0.0042   0.01212 -0.00009    -0.78 v+c   -0.43
 E_band         2.23387750 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.33 s      1.18
  p    2.1341   0.7211    0.0009  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9375   3.5947   -0.0708  -0.0126   0.00368  0.00018     0.09 cor    1.17
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5434   4.9860   -0.0668  -0.0131   0.00367  0.00017    -1.25 v+c   -0.07
 E_band         2.88149966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.69 s      1.83
  p    2.0652   0.7643    0.0021  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0613  -0.0191  -0.00191  0.00016     0.14 cor    1.82
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0664  -0.0198  -0.00190  0.00016    -1.56 v+c    0.26
 E_band         3.50840360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0074  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0073  -0.0006   0.00014 -0.00000     0.28 v+c    0.29
 E_band         1.25933479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0020  -0.0001  -0.00000  0.00000    -0.20 s      0.09
  p    1.6824   0.7343    0.0042  -0.0004  -0.00015  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0745  -0.0008  -0.00370  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0809  -0.0013  -0.00385  0.00001    -0.19 v+c   -0.11
 E_band         2.15475566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021  -0.0000  -0.00000 -0.00000     0.08 s     -0.27
  p    1.6107   0.7912    0.0048  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1417   0.0032  -0.00539 -0.00013    -0.05 cor   -0.27
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1488   0.0028  -0.00554 -0.00013     0.04 v+c   -0.23
 E_band         2.79586087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.22 s     -5.74
  p    1.6032   0.8217    0.0044   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6446   4.6092    0.2888   0.0582   0.01609 -0.00094    -0.61 cor   -5.72
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7525   6.1126    0.2956   0.0592   0.01596 -0.00094     2.59 v+c   -3.13
 E_band         3.44863962 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87955709 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343097094071     
 <SCF>:   QEL    21.894356537215881     
 <SCF>:   QEL    22.986000031302950     
 <SCF>:   QEL    24.062958558127640     
 <SCF>:   QEL    13.017555623122497     
 <SCF>:   QEL    21.942438018203315     
 <SCF>:   QEL    23.032464908699446     
 <SCF>:   QEL    24.112553735054956     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11255   0.11255   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9771D-05     B =  7.0190D-06
     rms-error for type  2:  V =  1.4985D-05     B =  6.0071D-05
     rms-error for type  3:  V =  2.3674D-05     B =  9.1700D-05
     rms-error for type  4:  V =  1.7288D-05     B =  1.3667D-04
     rms-error for type  5:  V =  2.0603D-05     B =  2.8015D-05
     rms-error for type  6:  V =  4.9069D-05     B =  1.7037D-05
     rms-error for type  7:  V =  4.1596D-05     B =  6.4479D-05
     rms-error for type  8:  V =  1.2614D-04     B =  9.2766D-05
     iter. 162     average:  V =  1.2614D-04     B =  1.3667D-04

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 162 ERR 0.126E-03 0.137E-03 EF  0.70087  0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.026999     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415255     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015061
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650015     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162960     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718552
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057581     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137849
          V      7  23   2  p  3/2     -35.617560     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221436     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065769     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754066
          Cr     8  24   2  p  3/2     -40.120466     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634489      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38633972       345271.230     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048672       -23336.118    -1.000
   1   2s1/2  1/2  -1   2      -6.75048106        23336.115     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122669        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122445        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99354222        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96122222         1181.010     0.333
   1   2p1/2  1/2   1   3      -3.99354445         6005.002    -0.333
   1   2p3/2  3/2  -2   2      -3.96121999         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634520     -1761355.694    -0.992
   2   1s1/2  1/2  -1   2    -355.61634257      1761355.707     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674122      -154129.889    -0.999
   2   2s1/2  1/2  -1   3     -38.12666616       154130.286     0.999
                                                      0.397    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961002       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958992        -8616.538    -0.333
   2   2p1/2 -1/2   1   5     -31.68257195       -45067.213     0.332
   2   2p3/2  1/2  -2   3     -31.25956983         8614.481     0.333
   2   2p1/2  1/2   1   3     -31.68259167        45069.202    -0.332
   2   2p3/2  3/2  -2   2     -31.25954973        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477558       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455598        21218.242     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.63300778        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293515         -992.330    -0.329
   2   3p1/2 -1/2   1   5      -1.68094317        -5182.077     0.329
   2   3p3/2  1/2  -2   3      -1.63286273          984.806     0.337
   2   3p1/2  1/2   1   3      -1.68101569         5189.614    -0.337
   2   3p3/2  3/2  -2   3      -1.63279053         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.351
                                      (S)             0.353
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700077     -2023733.230    -0.991
   3   1s1/2  1/2  -1   2    -392.02699734      2023733.276     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245684      -180157.195    -0.998
   3   2s1/2  1/2  -1   3     -42.98215799       180158.829     0.998
                                                      1.634    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649762       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641893       -10095.879    -0.332
   3   2p1/2 -1/2   1   5     -36.10663384       -53009.823     0.331
   3   2p3/2  1/2  -2   3     -35.58634027        10088.207     0.333
   3   2p1/2  1/2   1   3     -36.10671088        53017.214    -0.332
   3   2p3/2  3/2  -2   3     -35.58626163        30276.260     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92987097       -25385.869    -1.000
   3   3s1/2  1/2  -1   3      -3.92909296        25385.371     1.000
                                                     -0.498     0.000

   3   3p3/2 -3/2  -2  14      -2.01240949        -3598.675    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215338        -1212.314    -0.322
   3   3p1/2 -1/2   1   5      -2.07331915        -6308.251     0.322
   3   3p3/2  1/2  -2   3      -2.01189940         1187.217     0.344
   3   3p1/2  1/2   1   3      -2.07357387         6333.461    -0.344
   3   3p3/2  3/2  -2   3      -2.01164750         3598.558     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.175
                                      (S)             1.182
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000239

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253528     -2312158.980    -0.990
   4   1s1/2  1/2  -1   2    -430.20252918      2312159.076     0.990
                                                      0.096    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836928      -209107.305    -0.998
   4   2s1/2  1/2  -1   3     -48.04782353       209110.325     0.998
                                                      3.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292056       -35186.189    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277758       -11735.476    -0.332
   4   2p1/2 -1/2   1   5     -40.73622722       -61876.538     0.331
   4   2p3/2  1/2  -2   3     -40.10263466        11722.167     0.333
   4   2p1/2  1/2   1   3     -40.73636701        61889.329    -0.332
   4   2p3/2  3/2  -2   3     -40.10249181        35186.699     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841766       -29939.410    -1.000
   4   3s1/2  1/2  -1   3      -4.48713371        29938.121     1.000
                                                     -1.289     0.000

   4   3p3/2 -3/2  -2  14      -2.38146753        -4284.249    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104660        -1448.135    -0.319
   4   3p1/2 -1/2   1   5      -2.45733878        -7541.565     0.318
   4   3p3/2  1/2  -2   3      -2.38063029         1408.870     0.348
   4   3p1/2  1/2   1   3      -2.45775694         7581.118    -0.347
   4   3p3/2  3/2  -2   3      -2.38021845         4283.960     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.819
                                      (S)             1.827
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000156

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525477      -345275.732    -0.997
   5   1s1/2  1/2  -1   2    -109.41525573       345275.737     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174315       -23352.221    -1.000
   5   2s1/2  1/2  -1   1      -6.77174310        23352.226     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270317        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270308        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506080        -6011.252     0.333
   5   2p3/2  1/2  -2   3      -3.98270300         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506088         6011.267    -0.333
   5   2p3/2  3/2  -2   2      -3.98270291         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001615     -1761353.564    -0.992
   6   1s1/2  1/2  -1   2    -355.65001327      1761353.577     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296655      -154128.590    -0.999
   6   2s1/2  1/2  -1   2     -38.16295279       154128.651     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29557001       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556599        -8615.482    -0.333
   6   2p1/2 -1/2   1   5     -31.71855002       -45066.758     0.332
   6   2p3/2  1/2  -2   3     -31.29556197         8615.070     0.333
   6   2p1/2  1/2   1   3     -31.71855399        45067.160    -0.332
   6   2p3/2  3/2  -2   2     -31.29555795        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337209       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332913        21260.962     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936391        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934907         -992.616    -0.332
   6   3p1/2 -1/2   1   5      -1.70761687        -5201.984     0.332
   6   3p3/2  1/2  -2   3      -1.65933423          991.077     0.334
   6   3p1/2  1/2   1   3      -1.70763168         5203.515    -0.334
   6   3p3/2  3/2  -2   3      -1.65931941         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758234     -2023733.678    -0.991
   7   1s1/2  1/2  -1   2    -392.05758044      2023733.677     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354078      -180158.335    -0.998
   7   2s1/2  1/2  -1   2     -43.01361416       180157.921     0.998
                                                     -0.414     0.000

   7   2p3/2 -3/2  -2   9     -35.61753135       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755031       -10091.066    -0.333
   7   2p1/2 -1/2   1   5     -36.13785832       -53014.124     0.332
   7   2p3/2  1/2  -2   3     -35.61756926        10092.914     0.333
   7   2p1/2  1/2   1   3     -36.13783978        53012.347    -0.332
   7   2p3/2  3/2  -2   2     -35.61758821        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574258       -25417.326    -1.000
   7   3s1/2  1/2  -1   3      -3.95593015        25417.473     1.000
                                                      0.147    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675584        -3606.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681638        -1199.148    -0.336
   7   3p1/2 -1/2   1   5      -2.09845347        -6337.298     0.336
   7   3p3/2  1/2  -2   3      -2.03687703         1205.138     0.331
   7   3p1/2  1/2   1   3      -2.09839259         6331.270    -0.330
   7   3p3/2  3/2  -2   3      -2.03693780         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.267
                                      (S)            -0.268
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143200     -2312162.723    -0.990
   8   1s1/2  1/2  -1   2    -430.22144036      2312162.440     0.990
                                                     -0.283     0.000

   8   2s1/2 -1/2  -1   7     -48.06490004      -209115.248    -0.998
   8   2s1/2  1/2  -1   3     -48.06663718       209105.578     0.998
                                                     -9.670     0.000

   8   2p3/2 -3/2  -2   9     -40.11978601       -35187.677    -0.998
   8   2p3/2 -1/2  -2   3     -40.12023896       -11707.902    -0.335
   8   2p1/2 -1/2   1   5     -40.75428842       -61903.899     0.333
   8   2p3/2  1/2  -2   3     -40.12069253        11750.138     0.331
   8   2p1/2  1/2   1   3     -40.75384488        61863.320    -0.330
   8   2p3/2  3/2  -2   3     -40.12114675        35186.044     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50161483       -29952.548    -1.000
   8   3s1/2  1/2  -1   3      -4.50568688        29956.755     1.000
                                                      4.207    -0.000

   8   3p3/2 -3/2  -2  14      -2.39390530        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39517966        -1371.900    -0.378
   8   3p1/2 -1/2   1   5      -2.47338608        -7627.076     0.378
   8   3p3/2  1/2  -2   4      -2.39649716         1496.387     0.286
   8   3p1/2  1/2   1   4      -2.47206253         7501.637    -0.286
   8   3p3/2  3/2  -2   3      -2.39786249         4288.863     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.721
                                      (S)            -5.746
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262878
                  INT       -0.0341262878     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000526754
                  INT       -0.0000526754     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018728
                  INT        0.0000018728     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119340471
                  INT       -0.0119340471     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004801137
                  INT       -0.0004801137     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239871
                  INT       -0.0000239871     RAT   1.0000000000
 IT   3  charge   DNS        0.0100756924
                  INT        0.0100756924     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011138366
                  INT       -0.0011138366     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176915
                  INT        0.0000176915     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372880
                  INT        0.0164372880     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009686590
                  INT       -0.0009686590     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030667
                  INT       -0.0000030667     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874493
                  INT       -0.0338874493     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000868981
                  INT       -0.0000868981     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003492
                  INT        0.0000003492     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561919028
                  INT       -0.0561919028     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002914834
                  INT       -0.0002914834     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009553
                  INT        0.0000009553     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559498275
                  INT       -0.0559498275     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001094234
                  INT       -0.0001094234     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000269584
                  INT       -0.0000269584     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451898649
                  INT       -0.0451898649     RAT   1.0000000000
 IT   8  spin     DNS        0.0014487496
                  INT        0.0014487496     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001562051
                  INT       -0.0001562051     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998683
 <SCF>:     TOTDOSEF    27.2911213828  TOTDOSEFX   27.2911213828

 <CHRDNS>:  TOTNOS       8.9999998683  DQ          -0.0000001317
 <CHRDNS>:  TOTDOS      27.2911213828  TOTDOSX     27.2911213828


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000013 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086840


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0077  -0.0003   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0123   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0233  -0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28607995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.35
  p    2.3169   0.6544   -0.0020  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4581   2.6102   -0.2209  -0.0039   0.01216 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2626   3.8944   -0.2199  -0.0042   0.01213 -0.00009    -0.78 v+c   -0.43
 E_band         2.23387708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.33 s      1.18
  p    2.1341   0.7211    0.0009  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9375   3.5947   -0.0708  -0.0126   0.00368  0.00018     0.09 cor    1.18
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5434   4.9860   -0.0668  -0.0132   0.00367  0.00017    -1.25 v+c   -0.07
 E_band         2.88149883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.69 s      1.83
  p    2.0652   0.7643    0.0021  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0614  -0.0192  -0.00191  0.00016     0.14 cor    1.82
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0665  -0.0198  -0.00191  0.00016    -1.56 v+c    0.26
 E_band         3.50840253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0074  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0073  -0.0006   0.00014 -0.00000     0.28 v+c    0.30
 E_band         1.25933478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.20 s      0.09
  p    1.6824   0.7343    0.0042  -0.0004  -0.00015  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0745  -0.0008  -0.00370  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0810  -0.0013  -0.00385  0.00001    -0.19 v+c   -0.11
 E_band         2.15475533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021  -0.0000  -0.00000 -0.00000     0.08 s     -0.27
  p    1.6107   0.7912    0.0048  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1418   0.0032  -0.00539 -0.00013    -0.05 cor   -0.27
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1489   0.0028  -0.00554 -0.00013     0.04 v+c   -0.23
 E_band         2.79586028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.22 s     -5.75
  p    1.6032   0.8217    0.0044   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6446   4.6092    0.2889   0.0582   0.01610 -0.00094    -0.61 cor   -5.72
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7526   6.1126    0.2957   0.0592   0.01596 -0.00094     2.59 v+c   -3.13
 E_band         3.44864356 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87955718 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343052186470     
 <SCF>:   QEL    21.894355856011231     
 <SCF>:   QEL    22.985998615471637     
 <SCF>:   QEL    24.062956622317817     
 <SCF>:   QEL    13.017555489099292     
 <SCF>:   QEL    21.942437315388489     
 <SCF>:   QEL    23.032463700940315     
 <SCF>:   QEL    24.112560590351013     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.6885D-05     B =  7.1007D-06
     rms-error for type  2:  V =  1.5841D-05     B =  5.9513D-05
     rms-error for type  3:  V =  1.5767D-05     B =  9.1347D-05
     rms-error for type  4:  V =  8.4976D-06     B =  1.3609D-04
     rms-error for type  5:  V =  2.1543D-05     B =  2.7782D-05
     rms-error for type  6:  V =  3.0863D-05     B =  1.6888D-05
     rms-error for type  7:  V =  1.7865D-05     B =  6.4324D-05
     rms-error for type  8:  V =  6.0237D-05     B =  9.3255D-05
     iter. 163     average:  V =  6.0237D-05     B =  1.3609D-04

     execution time for last iteration        13.417 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 163 ERR 0.602E-04 0.136E-03 EF  0.70087  0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.750484     2     4    core     -
          Al     1  13   2  p  1/2      -3.993543
          Al     1  13   2  p  3/2      -3.961223     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982308     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202533     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415255     2     2    core     -
          Al     5  13   2  s  1/2      -6.771743     2     4    core     -
          Al     5  13   2  p  1/2      -4.015060
          Al     5  13   2  p  3/2      -3.982703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650014     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162959     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718552
          Ti     6  22   2  p  3/2     -31.295564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057580     2     2    core     -
          V      7  23   2  s  1/2     -43.013577     2     4    core     -
          V      7  23   2  p  1/2     -36.137848
          V      7  23   2  p  3/2     -35.617559     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221440     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065770     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754068
          Cr     8  24   2  p  3/2     -40.120468     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634454      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38633938       345271.229     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048640       -23336.119    -1.000
   1   2s1/2  1/2  -1   2      -6.75048074        23336.116     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122640        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122417        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99354193        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96122193         1181.010     0.333
   1   2p1/2  1/2   1   3      -3.99354417         6005.003    -0.333
   1   2p3/2  3/2  -2   2      -3.96121970         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634584     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634322      1761355.707     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674153      -154129.888    -0.999
   2   2s1/2  1/2  -1   3     -38.12666621       154130.287     0.999
                                                      0.399    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961035       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959019        -8616.541    -0.333
   2   2p1/2 -1/2   1   5     -31.68257216       -45067.210     0.332
   2   2p3/2  1/2  -2   3     -31.25957003         8614.477     0.333
   2   2p1/2  1/2   1   3     -31.68259194        45069.205    -0.332
   2   2p3/2  3/2  -2   2     -31.25954987        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477592       -21218.299    -1.000
   2   3s1/2  1/2  -1   3      -3.36455556        21218.243     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.63300812        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293523         -992.343    -0.329
   2   3p1/2 -1/2   1   5      -1.68094301        -5182.064     0.329
   2   3p3/2  1/2  -2   3      -1.63286256          984.793     0.337
   2   3p1/2  1/2   1   3      -1.68101578         5189.627    -0.337
   2   3p3/2  3/2  -2   3      -1.63279012         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.352
                                      (S)             0.354
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700152     -2023733.231    -0.991
   3   1s1/2  1/2  -1   2    -392.02699809      2023733.276     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245741      -180157.194    -0.998
   3   2s1/2  1/2  -1   3     -42.98215788       180158.832     0.998
                                                      1.638    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649818       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641931       -10095.888    -0.332
   3   2p1/2 -1/2   1   5     -36.10663404       -53009.814     0.331
   3   2p3/2  1/2  -2   3     -35.58634047        10088.199     0.333
   3   2p1/2  1/2   1   3     -36.10671126        53017.223    -0.332
   3   2p3/2  3/2  -2   3     -35.58626165        30276.261     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92987184       -25385.870    -1.000
   3   3s1/2  1/2  -1   3      -3.92909204        25385.371     1.000
                                                     -0.499     0.000

   3   3p3/2 -3/2  -2  14      -2.01241034        -3598.675    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215363        -1212.344    -0.322
   3   3p1/2 -1/2   1   5      -2.07331883        -6308.221     0.322
   3   3p3/2  1/2  -2   3      -2.01189907         1187.190     0.344
   3   3p1/2  1/2   1   3      -2.07357414         6333.489    -0.344
   3   3p3/2  3/2  -2   3      -2.01164659         3598.558     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.178
                                      (S)             1.184
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000239

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253562     -2312158.980    -0.990
   4   1s1/2  1/2  -1   2    -430.20252952      2312159.077     0.990
                                                      0.097    -0.000

   4   2s1/2 -1/2  -1   7     -48.04837015      -209107.301    -0.998
   4   2s1/2  1/2  -1   3     -48.04782291       209110.330     0.998
                                                      3.028    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292127       -35186.188    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277790       -11735.494    -0.332
   4   2p1/2 -1/2   1   5     -40.73622716       -61876.521     0.331
   4   2p3/2  1/2  -2   3     -40.10263460        11722.149     0.333
   4   2p1/2  1/2   1   3     -40.73636733        61889.347    -0.332
   4   2p3/2  3/2  -2   3     -40.10249136        35186.699     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841940       -29939.412    -1.000
   4   3s1/2  1/2  -1   3      -4.48713190        29938.120     1.000
                                                     -1.293     0.000

   4   3p3/2 -3/2  -2  14      -2.38146921        -4284.250    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104711        -1448.192    -0.319
   4   3p1/2 -1/2   1   5      -2.45733818        -7541.508     0.318
   4   3p3/2  1/2  -2   3      -2.38062965         1408.819     0.348
   4   3p1/2  1/2   1   3      -2.45775750         7581.171    -0.347
   4   3p3/2  3/2  -2   3      -2.38021668         4283.959     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.824
                                      (S)             1.832
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000156

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525427      -345275.731    -0.997
   5   1s1/2  1/2  -1   2    -109.41525524       345275.736     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77174276       -23352.221    -1.000
   5   2s1/2  1/2  -1   1      -6.77174272        23352.227     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270282        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270273        -1182.507    -0.333
   5   2p1/2 -1/2   1   6      -4.01506045        -6011.253     0.333
   5   2p3/2  1/2  -2   3      -3.98270265         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01506053         6011.267    -0.333
   5   2p3/2  3/2  -2   2      -3.98270256         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001506     -1761353.563    -0.992
   6   1s1/2  1/2  -1   2    -355.65001217      1761353.576     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296612      -154128.589    -0.999
   6   2s1/2  1/2  -1   2     -38.16295246       154128.650     0.999
                                                      0.061    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556952       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556552        -8615.480    -0.333
   6   2p1/2 -1/2   1   5     -31.71854957       -45066.759     0.332
   6   2p3/2  1/2  -2   3     -31.29556152         8615.071     0.333
   6   2p1/2  1/2   1   3     -31.71855351        45067.158    -0.332
   6   2p3/2  3/2  -2   2     -31.29555753        25845.832     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337190       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39332923        21260.962     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936372        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934897         -992.611    -0.332
   6   3p1/2 -1/2   1   5      -1.70761688        -5201.989     0.332
   6   3p3/2  1/2  -2   3      -1.65933423          991.082     0.334
   6   3p1/2  1/2   1   3      -1.70763158         5203.510    -0.334
   6   3p3/2  3/2  -2   3      -1.65931950         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05758108     -2023733.677    -0.991
   7   1s1/2  1/2  -1   2    -392.05757919      2023733.676     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353989      -180158.335    -0.998
   7   2s1/2  1/2  -1   2     -43.01361383       180157.918     0.998
                                                     -0.417     0.000

   7   2p3/2 -3/2  -2   9     -35.61753045       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754955       -10091.058    -0.333
   7   2p1/2 -1/2   1   5     -36.13785770       -53014.130     0.332
   7   2p3/2  1/2  -2   3     -35.61756865        10092.921     0.333
   7   2p1/2  1/2   1   3     -36.13783902        53012.340    -0.332
   7   2p3/2  3/2  -2   2     -35.61758775        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95574179       -25417.325    -1.000
   7   3s1/2  1/2  -1   3      -3.95593080        25417.473     1.000
                                                      0.148    -0.000

   7   3p3/2 -3/2  -2  14      -2.03675508        -3606.371    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681608        -1199.125    -0.336
   7   3p1/2 -1/2   1   5      -2.09845365        -6337.321     0.336
   7   3p3/2  1/2  -2   3      -2.03687720         1205.161     0.331
   7   3p1/2  1/2   1   3      -2.09839229         6331.247    -0.330
   7   3p3/2  3/2  -2   3      -2.03693844         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.269
                                      (S)            -0.270
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143563     -2312162.726    -0.990
   8   1s1/2  1/2  -1   2    -430.22144400      2312162.442     0.990
                                                     -0.283     0.000

   8   2s1/2 -1/2  -1   7     -48.06490128      -209115.256    -0.998
   8   2s1/2  1/2  -1   3     -48.06663970       209105.578     0.998
                                                     -9.677     0.000

   8   2p3/2 -3/2  -2   9     -40.11978761       -35187.679    -0.998
   8   2p3/2 -1/2  -2   3     -40.12024089       -11707.887    -0.335
   8   2p1/2 -1/2   1   5     -40.75429070       -61903.915     0.333
   8   2p3/2  1/2  -2   3     -40.12069480        11750.155     0.331
   8   2p1/2  1/2   1   3     -40.75384683        61863.307    -0.330
   8   2p3/2  3/2  -2   3     -40.12114935        35186.044     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50161332       -29952.549    -1.000
   8   3s1/2  1/2  -1   3      -4.50568838        29956.759     1.000
                                                      4.211    -0.000

   8   3p3/2 -3/2  -2  14      -2.39390381        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39517908        -1371.861    -0.378
   8   3p1/2 -1/2   1   5      -2.47338661        -7627.116     0.378
   8   3p3/2  1/2  -2   4      -2.39649754         1496.440     0.286
   8   3p1/2  1/2   1   4      -2.47206208         7501.584    -0.286
   8   3p3/2  3/2  -2   3      -2.39786391         4288.864     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.725
                                      (S)            -5.750
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262682
                  INT       -0.0341262682     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000526922
                  INT       -0.0000526922     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018745
                  INT        0.0000018745     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119341225
                  INT       -0.0119341225     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004807934
                  INT       -0.0004807934     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239840
                  INT       -0.0000239840     RAT   1.0000000000
 IT   3  charge   DNS        0.0100757201
                  INT        0.0100757201     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011152014
                  INT       -0.0011152014     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000177260
                  INT        0.0000177260     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373422
                  INT        0.0164373422     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009696286
                  INT       -0.0009696286     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000030841
                  INT       -0.0000030841     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874383
                  INT       -0.0338874383     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000869724
                  INT       -0.0000869724     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003513
                  INT        0.0000003513     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561918625
                  INT       -0.0561918625     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002916440
                  INT       -0.0002916440     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009647
                  INT        0.0000009647     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559497460
                  INT       -0.0559497460     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001090285
                  INT       -0.0001090285     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000270020
                  INT       -0.0000270020     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451897340
                  INT       -0.0451897340     RAT   1.0000000000
 IT   8  spin     DNS        0.0014505256
                  INT        0.0014505256     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001563431
                  INT       -0.0001563431     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987223
 <SCF>:     TOTDOSEF    27.2911345052  TOTDOSEFX   27.2911345052

 <CHRDNS>:  TOTNOS       8.9999987223  DQ          -0.0000012777
 <CHRDNS>:  TOTDOS      27.2911345052  TOTDOSX     27.2911345052


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000128 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.70086844


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0077  -0.0003   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0123   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0233  -0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28608006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.35
  p    2.3170   0.6544   -0.0020  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4582   2.6102   -0.2211  -0.0039   0.01217 -0.00008    -0.01 cor    0.35
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2627   3.8944   -0.2201  -0.0042   0.01214 -0.00009    -0.78 v+c   -0.43
 E_band         2.23387719 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.33 s      1.18
  p    2.1341   0.7211    0.0010  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9375   3.5947   -0.0708  -0.0126   0.00367  0.00018     0.09 cor    1.18
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5434   4.9860   -0.0669  -0.0132   0.00367  0.00017    -1.25 v+c   -0.07
 E_band         2.88149909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.70 s      1.83
  p    2.0652   0.7643    0.0022  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0616  -0.0192  -0.00192  0.00016     0.14 cor    1.82
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0667  -0.0199  -0.00192  0.00016    -1.56 v+c    0.26
 E_band         3.50840285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0074  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0073  -0.0006   0.00014 -0.00000     0.28 v+c    0.30
 E_band         1.25933493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.20 s      0.09
  p    1.6824   0.7343    0.0042  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0747  -0.0008  -0.00371  0.00000     0.00 cor    0.09
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0812  -0.0013  -0.00385  0.00001    -0.19 v+c   -0.11
 E_band         2.15475555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021  -0.0000  -0.00000 -0.00000     0.08 s     -0.27
  p    1.6107   0.7912    0.0049  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1421   0.0032  -0.00540 -0.00013    -0.05 cor   -0.27
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1492   0.0028  -0.00555 -0.00013     0.04 v+c   -0.23
 E_band         2.79586071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.22 s     -5.75
  p    1.6032   0.8217    0.0044   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6446   4.6092    0.2893   0.0583   0.01611 -0.00094    -0.61 cor   -5.73
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7526   6.1126    0.2960   0.0593   0.01597 -0.00095     2.60 v+c   -3.13
 E_band         3.44864342 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87955758 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342949757331     
 <SCF>:   QEL    21.894355760932619     
 <SCF>:   QEL    22.985998646126887     
 <SCF>:   QEL    24.062956799545013     
 <SCF>:   QEL    13.017555538319320     
 <SCF>:   QEL    21.942437352968543     
 <SCF>:   QEL    23.032464047552850     
 <SCF>:   QEL    24.112560047619670     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.5486D-05     B =  7.3170D-06
     rms-error for type  2:  V =  1.3987D-05     B =  5.7996D-05
     rms-error for type  3:  V =  1.5338D-05     B =  9.0385D-05
     rms-error for type  4:  V =  8.2756D-06     B =  1.3452D-04
     rms-error for type  5:  V =  2.0150D-05     B =  2.7156D-05
     rms-error for type  6:  V =  2.9836D-05     B =  1.6488D-05
     rms-error for type  7:  V =  2.0779D-05     B =  6.3898D-05
     rms-error for type  8:  V =  6.2138D-05     B =  9.4579D-05
     iter. 164     average:  V =  6.2138D-05     B =  1.3452D-04

     execution time for last iteration        13.409 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 164 ERR 0.621E-04 0.135E-03 EF  0.70087  0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386339     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364666     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.027005     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650006     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162957     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057571     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137843
          V      7  23   2  p  3/2     -35.617554     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221465     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065784     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754083
          Cr     8  24   2  p  3/2     -40.120483     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634206      -345271.220    -0.997
   1   1s1/2  1/2  -1   2    -109.38633688       345271.224     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048413       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047847        23336.118     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122438        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122214        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353992        -6004.594     0.333
   1   2p3/2  1/2  -2   2      -3.96121991         1181.010     0.333
   1   2p1/2  1/2   1   3      -3.99354215         6005.003    -0.333
   1   2p3/2  3/2  -2   2      -3.96121768         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635036     -1761355.699    -0.992
   2   1s1/2  1/2  -1   2    -355.61634777      1761355.711     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674380      -154129.888    -0.999
   2   2s1/2  1/2  -1   3     -38.12666660       154130.297     0.999
                                                      0.409    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961276       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959211        -8616.567    -0.333
   2   2p1/2 -1/2   1   5     -31.68257361       -45067.187     0.332
   2   2p3/2  1/2  -2   3     -31.25957145         8614.452     0.333
   2   2p1/2  1/2   1   3     -31.68259388        45069.232    -0.332
   2   2p3/2  3/2  -2   2     -31.25955080        25846.563     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477849       -21218.302    -1.000
   2   3s1/2  1/2  -1   3      -3.36455252        21218.244     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63301063        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293589         -992.440    -0.329
   2   3p1/2 -1/2   1   5      -1.68094186        -5181.968     0.329
   2   3p3/2  1/2  -2   3      -1.63286138          984.699     0.337
   2   3p1/2  1/2   1   3      -1.68101647         5189.723    -0.337
   2   3p3/2  3/2  -2   3      -1.63278711         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.361
                                      (S)             0.364
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000181

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700673     -2023733.235    -0.991
   3   1s1/2  1/2  -1   2    -392.02700332      2023733.281     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246155      -180157.186    -0.998
   3   2s1/2  1/2  -1   3     -42.98215688       180158.852     0.998
                                                      1.666    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650215       -30275.983    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642195       -10095.954    -0.332
   3   2p1/2 -1/2   1   5     -36.10663538       -53009.754     0.331
   3   2p3/2  1/2  -2   3     -35.58634176        10088.134     0.333
   3   2p1/2  1/2   1   3     -36.10671391        53017.289    -0.332
   3   2p3/2  3/2  -2   3     -35.58626160        30276.265     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92987826       -25385.878    -1.000
   3   3s1/2  1/2  -1   3      -3.92908515        25385.369     1.000
                                                     -0.509     0.000

   3   3p3/2 -3/2  -2  14      -2.01241657        -3598.677    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215546        -1212.566    -0.322
   3   3p1/2 -1/2   1   5      -2.07331648        -6307.999     0.322
   3   3p3/2  1/2  -2   3      -2.01189657         1186.984     0.344
   3   3p1/2  1/2   1   3      -2.07357613         6333.698    -0.344
   3   3p3/2  3/2  -2   3      -2.01163984         3598.557     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.197
                                      (S)             1.204
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000243

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253784     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253178      2312159.081     0.990
                                                      0.098    -0.000

   4   2s1/2 -1/2  -1   7     -48.04837644      -209107.270    -0.998
   4   2s1/2  1/2  -1   3     -48.04781806       209110.361     0.998
                                                      3.091    -0.000

   4   2p3/2 -3/2  -2   9     -40.10292643       -35186.183    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278016       -11735.629    -0.332
   4   2p1/2 -1/2   1   5     -40.73622657       -61876.392     0.331
   4   2p3/2  1/2  -2   3     -40.10263396        11722.014     0.333
   4   2p1/2  1/2   1   3     -40.73636957        61889.477    -0.332
   4   2p3/2  3/2  -2   3     -40.10248782        35186.705     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48843225       -29939.430    -1.000
   4   3s1/2  1/2  -1   3      -4.48711835        29938.111     1.000
                                                     -1.318     0.000

   4   3p3/2 -3/2  -2  14      -2.38148166        -4284.254    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105081        -1448.616    -0.318
   4   3p1/2 -1/2   1   5      -2.45733369        -7541.083     0.318
   4   3p3/2  1/2  -2   3      -2.38062478         1408.434     0.348
   4   3p1/2  1/2   1   3      -2.45776161         7581.560    -0.348
   4   3p3/2  3/2  -2   3      -2.38020343         4283.957     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.862
                                      (S)             1.871
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000159

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525065      -345275.725    -0.997
   5   1s1/2  1/2  -1   2    -109.41525169       345275.730     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173998       -23352.222    -1.000
   5   2s1/2  1/2  -1   1      -6.77174001        23352.228     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270028        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270022        -1182.505    -0.333
   5   2p1/2 -1/2   1   6      -4.01505796        -6011.256     0.333
   5   2p3/2  1/2  -2   5      -3.98270015         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01505802         6011.265    -0.333
   5   2p3/2  3/2  -2   2      -3.98270009         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000738     -1761353.556    -0.992
   6   1s1/2  1/2  -1   2    -355.65000445      1761353.569     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296305      -154128.581    -0.999
   6   2s1/2  1/2  -1   2     -38.16295014       154128.638     0.999
                                                      0.056    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556599       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556218        -8615.470    -0.333
   6   2p1/2 -1/2   1   5     -31.71854638       -45066.764     0.332
   6   2p3/2  1/2  -2   3     -31.29555838         8615.080     0.333
   6   2p1/2  1/2   1   3     -31.71855014        45067.145    -0.332
   6   2p3/2  3/2  -2   2     -31.29555457        25845.830     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39337052       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333001        21260.963     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936232        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934828         -992.575    -0.332
   6   3p1/2 -1/2   1   5      -1.70761688        -5202.025     0.332
   6   3p3/2  1/2  -2   3      -1.65933424          991.118     0.334
   6   3p1/2  1/2   1   3      -1.70763089         5203.474    -0.334
   6   3p3/2  3/2  -2   3      -1.65932021         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000062

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757215     -2023733.670    -0.991
   7   1s1/2  1/2  -1   2    -392.05757025      2023733.669     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353342      -180158.335    -0.998
   7   2s1/2  1/2  -1   2     -43.01361154       180157.895     0.998
                                                     -0.440     0.000

   7   2p3/2 -3/2  -2   9     -35.61752388       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754407       -10091.004    -0.333
   7   2p1/2 -1/2   1   5     -36.13785326       -53014.177     0.332
   7   2p3/2  1/2  -2   3     -35.61756426        10092.973     0.333
   7   2p1/2  1/2   1   3     -36.13783351        53012.284    -0.332
   7   2p3/2  3/2  -2   2     -35.61758445        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573585       -25417.319    -1.000
   7   3s1/2  1/2  -1   3      -3.95593559        25417.475     1.000
                                                      0.156    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674928        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681376        -1198.954    -0.336
   7   3p1/2 -1/2   1   5      -2.09845484        -6337.492     0.336
   7   3p3/2  1/2  -2   3      -2.03687837         1205.335     0.330
   7   3p1/2  1/2   1   3      -2.09838999         6331.071    -0.330
   7   3p3/2  3/2  -2   3      -2.03694311         3606.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.284
                                      (S)            -0.286
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000033

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146091     -2312162.743    -0.990
   8   1s1/2  1/2  -1   2    -430.22146939      2312162.458     0.990
                                                     -0.285     0.000

   8   2s1/2 -1/2  -1   7     -48.06490958      -209115.312    -0.998
   8   2s1/2  1/2  -1   3     -48.06665773       209105.581     0.998
                                                     -9.731     0.000

   8   2p3/2 -3/2  -2   9     -40.11979843       -35187.690    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025425       -11707.771    -0.335
   8   2p1/2 -1/2   1   5     -40.75430673       -61904.040     0.333
   8   2p3/2  1/2  -2   3     -40.12071071        11750.276     0.331
   8   2p1/2  1/2   1   3     -40.75386037        61863.203    -0.330
   8   2p3/2  3/2  -2   3     -40.12116782        35186.046     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50160194       -29952.555    -1.000
   8   3s1/2  1/2  -1   3      -4.50569966        29956.791     1.000
                                                      4.236    -0.000

   8   3p3/2 -3/2  -2  14      -2.39389258        -4287.912    -1.000
   8   3p3/2 -1/2  -2   4      -2.39517468        -1371.568    -0.378
   8   3p1/2 -1/2   1   5      -2.47339061        -7627.419     0.378
   8   3p3/2  1/2  -2   4      -2.39650044         1496.840     0.286
   8   3p1/2  1/2   1   4      -2.47205875         7501.189    -0.286
   8   3p3/2  3/2  -2   3      -2.39787466         4288.870     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.756
                                      (S)            -5.781
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000379


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261247
                  INT       -0.0341261247     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000528237
                  INT       -0.0000528237     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018876
                  INT        0.0000018876     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119346670
                  INT       -0.0119346670     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004858575
                  INT       -0.0004858575     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239659
                  INT       -0.0000239659     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759039
                  INT        0.0100759039     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011254271
                  INT       -0.0011254271     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000179831
                  INT        0.0000179831     RAT   1.0000000000
 IT   4  charge   DNS        0.0164377270
                  INT        0.0164377270     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009769213
                  INT       -0.0009769213     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032137
                  INT       -0.0000032137     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873596
                  INT       -0.0338873596     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000875324
                  INT       -0.0000875324     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003670
                  INT        0.0000003670     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561915607
                  INT       -0.0561915607     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002928679
                  INT       -0.0002928679     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010347
                  INT        0.0000010347     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559491601
                  INT       -0.0559491601     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001061183
                  INT       -0.0001061183     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000273287
                  INT       -0.0000273287     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451886815
                  INT       -0.0451886815     RAT   1.0000000000
 IT   8  spin     DNS        0.0014638262
                  INT        0.0014638262     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001573821
                  INT       -0.0001573821     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999904464
 <SCF>:     TOTDOSEF    27.2912331250  TOTDOSEFX   27.2912331250

 <CHRDNS>:  TOTNOS       8.9999904464  DQ          -0.0000095536
 <CHRDNS>:  TOTDOS      27.2912331250  TOTDOSX     27.2912331250


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000955 els.
 E_F CORRECTION      0.00000035
 NEW FERMI ENERGY    0.70086879


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0078  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0124   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0235   0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28608095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.77 s      0.36
  p    2.3170   0.6544   -0.0019  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4583   2.6102   -0.2230  -0.0040   0.01226 -0.00008    -0.00 cor    0.36
  f    0.3589   0.0666    0.0025   0.0002  -0.00001  0.00000   -0.00
 sum  20.2629   3.8944   -0.2219  -0.0042   0.01222 -0.00009    -0.79 v+c   -0.43
 E_band         2.23387849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.35 s      1.20
  p    2.1341   0.7211    0.0011  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0711  -0.0128   0.00365  0.00018     0.09 cor    1.20
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0670  -0.0133   0.00364  0.00018    -1.26 v+c   -0.06
 E_band         2.88150100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.72 s      1.87
  p    2.0652   0.7643    0.0023  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0628  -0.0195  -0.00201  0.00017     0.14 cor    1.86
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1137   6.0630    0.0681  -0.0202  -0.00201  0.00016    -1.58 v+c    0.28
 E_band         3.50840469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0075  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00025 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0075  -0.0006   0.00015 -0.00000     0.29 v+c    0.30
 E_band         1.25933608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.20 s      0.08
  p    1.6825   0.7343    0.0044  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0757  -0.0007  -0.00375  0.00000     0.00 cor    0.08
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0823  -0.0013  -0.00390  0.00001    -0.19 v+c   -0.11
 E_band         2.15475738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021   0.0000  -0.00000 -0.00000     0.09 s     -0.29
  p    1.6107   0.7912    0.0050  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1439   0.0033  -0.00545 -0.00014    -0.05 cor   -0.28
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1512   0.0030  -0.00560 -0.00014     0.05 v+c   -0.24
 E_band         2.79586282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.24 s     -5.78
  p    1.6033   0.8217    0.0045   0.0005  -0.00015 -0.00000    -0.01 ns     0.02
  d   21.6445   4.6092    0.2915   0.0586   0.01620 -0.00095    -0.61 cor   -5.76
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7524   6.1126    0.2984   0.0596   0.01606 -0.00095     2.61 v+c   -3.14
 E_band         3.44864387 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0053           -0.00018
 E_band         4.87956054 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342389639763     
 <SCF>:   QEL    21.894355859841774     
 <SCF>:   QEL    22.985998950084809     
 <SCF>:   QEL    24.062957035284260     
 <SCF>:   QEL    13.017555976501487     
 <SCF>:   QEL    21.942437950235426     
 <SCF>:   QEL    23.032464615950673     
 <SCF>:   QEL    24.112558658069407     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455543

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.6202D-05     B =  8.8832D-06
     rms-error for type  2:  V =  1.0824D-05     B =  4.6964D-05
     rms-error for type  3:  V =  1.4729D-05     B =  8.3322D-05
     rms-error for type  4:  V =  7.1490D-06     B =  1.2305D-04
     rms-error for type  5:  V =  1.1078D-05     B =  2.2644D-05
     rms-error for type  6:  V =  2.4965D-05     B =  1.3728D-05
     rms-error for type  7:  V =  1.8793D-05     B =  6.0698D-05
     rms-error for type  8:  V =  5.7724D-05     B =  1.0455D-04
     iter. 165     average:  V =  5.7724D-05     B =  1.2305D-04

     execution time for last iteration        13.394 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 165 ERR 0.577E-04 0.123E-03 EF  0.70087  0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455543    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632899     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048098     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736299
          Cr     4  24   2  p  3/2     -40.102708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057561     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221494     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065799     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754100
          Cr     8  24   2  p  3/2     -40.120500     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633903      -345271.214    -0.997
   1   1s1/2  1/2  -1   2    -109.38633386       345271.218     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048143       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047578        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122198        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121975        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353753        -6004.595     0.333
   1   2p3/2  1/2  -2   2      -3.96121752         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353976         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121529         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635551     -1761355.703    -0.992
   2   1s1/2  1/2  -1   2    -355.61635297      1761355.716     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674645      -154129.886    -0.999
   2   2s1/2  1/2  -1   3     -38.12666682       154130.309     0.999
                                                      0.423    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961555       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959426        -8616.600    -0.333
   2   2p1/2 -1/2   1   5     -31.68257516       -45067.159     0.332
   2   2p3/2  1/2  -2   3     -31.25957297         8614.421     0.333
   2   2p1/2  1/2   1   3     -31.68259605        45069.265    -0.332
   2   2p3/2  3/2  -2   2     -31.25955168        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478174       -21218.306    -1.000
   2   3s1/2  1/2  -1   3      -3.36454857        21218.245     1.000
                                                     -0.061     0.000

   2   3p3/2 -3/2  -2  14      -1.63301381        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293669         -992.565    -0.329
   2   3p1/2 -1/2   1   5      -1.68094033        -5181.844     0.329
   2   3p3/2  1/2  -2   3      -1.63285982          984.578     0.337
   2   3p1/2  1/2   1   3      -1.68101731         5189.845    -0.337
   2   3p3/2  3/2  -2   3      -1.63278320         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.372
                                      (S)             0.375
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000186

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701261     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.02700922      2023733.287     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246656      -180157.173    -0.998
   3   2s1/2  1/2  -1   3     -42.98215515       180158.877     0.998
                                                      1.704    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650690       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642492       -10096.041    -0.332
   3   2p1/2 -1/2   1   5     -36.10663665       -53009.674     0.331
   3   2p3/2  1/2  -2   3     -35.58634298        10088.049     0.333
   3   2p1/2  1/2   1   3     -36.10671691        53017.374    -0.332
   3   2p3/2  3/2  -2   3     -35.58626105        30276.270     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92988661       -25385.888    -1.000
   3   3s1/2  1/2  -1   3      -3.92907600        25385.366     1.000
                                                     -0.521     0.000

   3   3p3/2 -3/2  -2  14      -2.01242468        -3598.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215778        -1212.858    -0.322
   3   3p1/2 -1/2   1   5      -2.07331331        -6307.707     0.321
   3   3p3/2  1/2  -2   3      -2.01189320         1186.713     0.345
   3   3p1/2  1/2   1   3      -2.07357867         6333.971    -0.344
   3   3p3/2  3/2  -2   3      -2.01163088         3598.557     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.223
                                      (S)             1.230
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000248

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254030     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20253429      2312159.087     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838455      -209107.229    -0.998
   4   2s1/2  1/2  -1   3     -48.04781143       209110.403     0.998
                                                      3.174    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293300       -35186.177    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278290       -11735.808    -0.332
   4   2p1/2 -1/2   1   5     -40.73622553       -61876.221     0.331
   4   2p3/2  1/2  -2   3     -40.10263287        11721.836     0.333
   4   2p1/2  1/2   1   3     -40.73637228        61889.648    -0.332
   4   2p3/2  3/2  -2   3     -40.10248290        35186.713     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48844926       -29939.453    -1.000
   4   3s1/2  1/2  -1   3      -4.48710044        29938.100     1.000
                                                     -1.353     0.000

   4   3p3/2 -3/2  -2  14      -2.38149814        -4284.259    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105570        -1449.176    -0.318
   4   3p1/2 -1/2   1   5      -2.45732777        -7540.520     0.318
   4   3p3/2  1/2  -2   3      -2.38061836         1407.927     0.348
   4   3p1/2  1/2   1   3      -2.45776707         7582.073    -0.348
   4   3p3/2  3/2  -2   3      -2.38018594         4283.954     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.913
                                      (S)             1.921
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000164

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524621      -345275.718    -0.997
   5   1s1/2  1/2  -1   2    -109.41524735       345275.723     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173659       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173671        23352.230     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269718        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269715        -1182.502    -0.333
   5   2p1/2 -1/2   1   6      -4.01505493        -6011.259     0.333
   5   2p3/2  1/2  -2   5      -3.98269712         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01505495         6011.263    -0.333
   5   2p3/2  3/2  -2   1      -3.98269709         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999819     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999521      1761353.560     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295925      -154128.572    -0.999
   6   2s1/2  1/2  -1   2     -38.16294729       154128.623     0.999
                                                      0.051    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556166       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555810        -8615.457    -0.333
   6   2p1/2 -1/2   1   5     -31.71854248       -45066.772     0.332
   6   2p3/2  1/2  -2   3     -31.29555453         8615.092     0.333
   6   2p1/2  1/2   1   3     -31.71854600        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29555097        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336868       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333092        21260.964     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936046        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934732         -992.528    -0.333
   6   3p1/2 -1/2   1   5      -1.70761682        -5202.073     0.332
   6   3p3/2  1/2  -2   3      -1.65933417          991.165     0.334
   6   3p1/2  1/2   1   3      -1.70762992         5203.428    -0.334
   6   3p3/2  3/2  -2   3      -1.65932104         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000061

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756178     -2023733.663    -0.991
   7   1s1/2  1/2  -1   2    -392.05755988      2023733.661     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01352558      -180158.337    -0.998
   7   2s1/2  1/2  -1   3     -43.01360921       180157.867     0.998
                                                     -0.471     0.000

   7   2p3/2 -3/2  -2   9     -35.61751600       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753763       -10090.933    -0.333
   7   2p1/2 -1/2   1   5     -36.13784819       -53014.240     0.332
   7   2p3/2  1/2  -2   3     -35.61755927        10093.043     0.333
   7   2p1/2  1/2   1   3     -36.13782703        53012.212    -0.332
   7   2p3/2  3/2  -2   2     -35.61758090        30275.923     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572810       -25417.312    -1.000
   7   3s1/2  1/2  -1   3      -3.95594203        25417.478     1.000
                                                      0.166    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674173        -3606.368    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681079        -1198.728    -0.336
   7   3p1/2 -1/2   1   5      -2.09845653        -6337.718     0.336
   7   3p3/2  1/2  -2   3      -2.03688001         1205.565     0.330
   7   3p1/2  1/2   1   3      -2.09838705         6330.839    -0.330
   7   3p3/2  3/2  -2   3      -2.03694939         3606.410     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.305
                                      (S)            -0.307
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148983     -2312162.764    -0.990
   8   1s1/2  1/2  -1   2    -430.22149846      2312162.476     0.990
                                                     -0.288     0.000

   8   2s1/2 -1/2  -1   7     -48.06491799      -209115.382    -0.998
   8   2s1/2  1/2  -1   3     -48.06667934       209105.578     0.998
                                                     -9.804     0.000

   8   2p3/2 -3/2  -2   9     -40.11980996       -35187.703    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026923       -11707.613    -0.335
   8   2p1/2 -1/2   1   5     -40.75432529       -61904.206     0.333
   8   2p3/2  1/2  -2   3     -40.12072915        11750.440     0.331
   8   2p1/2  1/2   1   3     -40.75387555        61863.060    -0.330
   8   2p3/2  3/2  -2   3     -40.12118972        35186.047     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50158635       -29952.561    -1.000
   8   3s1/2  1/2  -1   3      -4.50571485        29956.830     1.000
                                                      4.269    -0.000

   8   3p3/2 -3/2  -2  14      -2.39387723        -4287.912    -1.000
   8   3p3/2 -1/2  -2   4      -2.39516861        -1371.170    -0.378
   8   3p1/2 -1/2   1   5      -2.47339595        -7627.830     0.378
   8   3p3/2  1/2  -2   4      -2.39650429         1497.383     0.285
   8   3p1/2  1/2   1   4      -2.47205412         7500.651    -0.285
   8   3p3/2  3/2  -2   3      -2.39788917         4288.878     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.798
                                      (S)            -5.823
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000382


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341260475
                  INT       -0.0341260475     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000530140
                  INT       -0.0000530140     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019054
                  INT        0.0000019054     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119350080
                  INT       -0.0119350080     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004925768
                  INT       -0.0004925768     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239529
                  INT       -0.0000239529     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760158
                  INT        0.0100760158     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011391089
                  INT       -0.0011391089     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000183230
                  INT        0.0000183230     RAT   1.0000000000
 IT   4  charge   DNS        0.0164377989
                  INT        0.0164377989     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009867444
                  INT       -0.0009867444     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033843
                  INT       -0.0000033843     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873254
                  INT       -0.0338873254     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000882917
                  INT       -0.0000882917     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003876
                  INT        0.0000003876     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561914327
                  INT       -0.0561914327     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002945586
                  INT       -0.0002945586     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011260
                  INT        0.0000011260     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559487705
                  INT       -0.0559487705     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001023456
                  INT       -0.0001023456     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000277663
                  INT       -0.0000277663     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451876943
                  INT       -0.0451876943     RAT   1.0000000000
 IT   8  spin     DNS        0.0014816120
                  INT        0.0014816120     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001587879
                  INT       -0.0001587879     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999874048
 <SCF>:     TOTDOSEF    27.2912754709  TOTDOSEFX   27.2912754709

 <CHRDNS>:  TOTNOS       8.9999874048  DQ          -0.0000125952
 <CHRDNS>:  TOTDOS      27.2912754709  TOTDOSX     27.2912754709


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001260 els.
 E_F CORRECTION      0.00000046
 NEW FERMI ENERGY    0.70086925


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0080  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0126   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0239   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.42
 E_band         1.28608215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.38
  p    2.3170   0.6544   -0.0018  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2255  -0.0040   0.01238 -0.00008    -0.00 cor    0.37
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2242  -0.0043   0.01234 -0.00009    -0.80 v+c   -0.42
 E_band         2.23388014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0002  -0.00000  0.00000    -1.37 s      1.23
  p    2.1341   0.7211    0.0012  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0715  -0.0130   0.00362  0.00018     0.10 cor    1.22
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5437   4.9860   -0.0672  -0.0136   0.00361  0.00018    -1.28 v+c   -0.06
 E_band         2.88150281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.76 s      1.92
  p    2.0652   0.7643    0.0024  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5892   4.5968    0.0645  -0.0199  -0.00213  0.00017     0.15 cor    1.91
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1137   6.0630    0.0700  -0.0206  -0.00213  0.00017    -1.61 v+c    0.30
 E_band         3.50840702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3041   1.5378    0.0076  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0077  -0.0006   0.00015 -0.00000     0.30 v+c    0.31
 E_band         1.25933755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.19 s      0.08
  p    1.6825   0.7343    0.0045  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0770  -0.0007  -0.00381  0.00001     0.00 cor    0.08
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0838  -0.0013  -0.00396  0.00001    -0.18 v+c   -0.11
 E_band         2.15475925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.11 s     -0.31
  p    1.6108   0.7912    0.0051  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1463   0.0035  -0.00553 -0.00014    -0.05 cor   -0.30
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1538   0.0031  -0.00568 -0.00014     0.06 v+c   -0.24
 E_band         2.79586625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.27 s     -5.82
  p    1.6033   0.8217    0.0047   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6443   4.6092    0.2946   0.0591   0.01632 -0.00095    -0.62 cor   -5.80
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7523   6.1126    0.3017   0.0601   0.01618 -0.00096     2.63 v+c   -3.16
 E_band         3.44864459 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2913   9.0000             0.0054           -0.00018
 E_band         4.87956426 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960341988694553     
 <SCF>:   QEL    21.894355905840886     
 <SCF>:   QEL    22.985998189384546     
 <SCF>:   QEL    24.062957308475841     
 <SCF>:   QEL    13.017556577736686     
 <SCF>:   QEL    21.942437913005300     
 <SCF>:   QEL    23.032466599111309     
 <SCF>:   QEL    24.112557237280175     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455542

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.9439D-06     B =  1.0790D-05
     rms-error for type  2:  V =  7.0191D-06     B =  3.3093D-05
     rms-error for type  3:  V =  1.5685D-06     B =  7.4248D-05
     rms-error for type  4:  V =  1.0808D-05     B =  1.0849D-04
     rms-error for type  5:  V =  7.3496D-06     B =  1.7071D-05
     rms-error for type  6:  V =  8.9223D-06     B =  1.0874D-05
     rms-error for type  7:  V =  3.1459D-05     B =  5.6400D-05
     rms-error for type  8:  V =  5.6773D-05     B =  1.1783D-04
     iter. 166     average:  V =  5.6773D-05     B =  1.1783D-04

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 166 ERR 0.568E-04 0.118E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455542    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680979
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048098     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736299
          Cr     4  24   2  p  3/2     -40.102708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649998     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221490     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065797     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754097
          Cr     8  24   2  p  3/2     -40.120497     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633919      -345271.214    -0.997
   1   1s1/2  1/2  -1   2    -109.38633401       345271.218     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048166       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047600        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122218        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121995        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353772        -6004.595     0.333
   1   2p3/2  1/2  -2   2      -3.96121772         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353996         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121548         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635479     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635224      1761355.715     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674616      -154129.886    -0.999
   2   2s1/2  1/2  -1   3     -38.12666649       154130.309     0.999
                                                      0.423    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961521       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959391        -8616.600    -0.333
   2   2p1/2 -1/2   1   5     -31.68257480       -45067.158     0.332
   2   2p3/2  1/2  -2   3     -31.25957261         8614.420     0.333
   2   2p1/2  1/2   1   3     -31.68259570        45069.266    -0.332
   2   2p3/2  3/2  -2   2     -31.25955131        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478174       -21218.306    -1.000
   2   3s1/2  1/2  -1   3      -3.36454845        21218.245     1.000
                                                     -0.061     0.000

   2   3p3/2 -3/2  -2  14      -1.63301381        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293666         -992.567    -0.329
   2   3p1/2 -1/2   1   5      -1.68094025        -5181.842     0.329
   2   3p3/2  1/2  -2   3      -1.63285975          984.576     0.337
   2   3p1/2  1/2   1   3      -1.68101727         5189.847    -0.337
   2   3p3/2  3/2  -2   3      -1.63278308         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.372
                                      (S)             0.375
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000186

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701183     -2023733.239    -0.991
   3   1s1/2  1/2  -1   2    -392.02700844      2023733.287     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246640      -180157.172    -0.998
   3   2s1/2  1/2  -1   3     -42.98215469       180158.877     0.998
                                                      1.706    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650666       -30275.981    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642460       -10096.045    -0.332
   3   2p1/2 -1/2   1   5     -36.10663624       -53009.670     0.331
   3   2p3/2  1/2  -2   3     -35.58634258        10088.045     0.333
   3   2p1/2  1/2   1   3     -36.10671658        53017.378    -0.332
   3   2p3/2  3/2  -2   3     -35.58626057        30276.270     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92988699       -25385.888    -1.000
   3   3s1/2  1/2  -1   3      -3.92907559        25385.366     1.000
                                                     -0.522     0.000

   3   3p3/2 -3/2  -2  14      -2.01242506        -3598.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215790        -1212.871    -0.322
   3   3p1/2 -1/2   1   5      -2.07331317        -6307.694     0.321
   3   3p3/2  1/2  -2   3      -2.01189306         1186.701     0.345
   3   3p1/2  1/2   1   3      -2.07357879         6333.983    -0.344
   3   3p3/2  3/2  -2   3      -2.01163048         3598.556     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.224
                                      (S)             1.231
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000248

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253985     -2312158.986    -0.990
   4   1s1/2  1/2  -1   2    -430.20253382      2312159.086     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838472      -209107.227    -0.998
   4   2s1/2  1/2  -1   3     -48.04781080       209110.405     0.998
                                                      3.179    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293307       -35186.176    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278275       -11735.818    -0.332
   4   2p1/2 -1/2   1   5     -40.73622518       -61876.211     0.331
   4   2p3/2  1/2  -2   3     -40.10263251        11721.827     0.333
   4   2p1/2  1/2   1   3     -40.73637213        61889.657    -0.332
   4   2p3/2  3/2  -2   3     -40.10248233        35186.713     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48845017       -29939.453    -1.000
   4   3s1/2  1/2  -1   3      -4.48709948        29938.098     1.000
                                                     -1.355     0.000

   4   3p3/2 -3/2  -2  14      -2.38149903        -4284.259    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105598        -1449.206    -0.318
   4   3p1/2 -1/2   1   5      -2.45732746        -7540.490     0.318
   4   3p3/2  1/2  -2   3      -2.38061803         1407.900     0.348
   4   3p1/2  1/2   1   3      -2.45776736         7582.100    -0.348
   4   3p3/2  3/2  -2   3      -2.38018501         4283.954     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.915
                                      (S)             1.924
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000164

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524640      -345275.718    -0.997
   5   1s1/2  1/2  -1   2    -109.41524754       345275.723     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173678       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173691        23352.230     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269734        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269732        -1182.502    -0.333
   5   2p1/2 -1/2   1   6      -4.01505510        -6011.259     0.333
   5   2p3/2  1/2  -2   5      -3.98269729         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01505512         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269726         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999902     -1761353.548    -0.992
   6   1s1/2  1/2  -1   2    -355.64999603      1761353.561     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295946      -154128.573    -0.999
   6   2s1/2  1/2  -1   2     -38.16294752       154128.624     0.999
                                                      0.051    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556194       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555838        -8615.457    -0.333
   6   2p1/2 -1/2   1   5     -31.71854277       -45066.772     0.332
   6   2p3/2  1/2  -2   3     -31.29555482         8615.092     0.333
   6   2p1/2  1/2   1   3     -31.71854629        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29555126        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336863       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333090        21260.964     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  15      -1.65936042        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934729         -992.527    -0.333
   6   3p1/2 -1/2   1   5      -1.70761680        -5202.073     0.332
   6   3p3/2  1/2  -2   3      -1.65933416          991.165     0.334
   6   3p1/2  1/2   1   3      -1.70762990         5203.427    -0.334
   6   3p3/2  3/2  -2   3      -1.65932103         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000061

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756284     -2023733.664    -0.991
   7   1s1/2  1/2  -1   2    -392.05756094      2023733.662     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01352589      -180158.339    -0.998
   7   2s1/2  1/2  -1   3     -43.01360981       180157.867     0.998
                                                     -0.472     0.000

   7   2p3/2 -3/2  -2   9     -35.61751641       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753812       -10090.930    -0.333
   7   2p1/2 -1/2   1   5     -36.13784876       -53014.244     0.332
   7   2p3/2  1/2  -2   3     -35.61755983        10093.046     0.333
   7   2p1/2  1/2   1   3     -36.13782752        53012.209    -0.332
   7   2p3/2  3/2  -2   2     -35.61758154        30275.923     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572769       -25417.312    -1.000
   7   3s1/2  1/2  -1   3      -3.95594238        25417.479     1.000
                                                      0.167    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674132        -3606.368    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681063        -1198.716    -0.336
   7   3p1/2 -1/2   1   5      -2.09845662        -6337.730     0.336
   7   3p3/2  1/2  -2   3      -2.03688010         1205.577     0.330
   7   3p1/2  1/2   1   3      -2.09838689         6330.827    -0.330
   7   3p3/2  3/2  -2   3      -2.03694973         3606.410     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.306
                                      (S)            -0.308
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148587     -2312162.761    -0.990
   8   1s1/2  1/2  -1   2    -430.22149450      2312162.473     0.990
                                                     -0.288     0.000

   8   2s1/2 -1/2  -1   7     -48.06491530      -209115.381    -0.998
   8   2s1/2  1/2  -1   3     -48.06667781       209105.570     0.998
                                                     -9.811     0.000

   8   2p3/2 -3/2  -2   9     -40.11980717       -35187.703    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026674       -11707.599    -0.335
   8   2p1/2 -1/2   1   5     -40.75432308       -61904.218     0.333
   8   2p3/2  1/2  -2   3     -40.12072696        11750.454     0.331
   8   2p1/2  1/2   1   3     -40.75387305        61863.044    -0.330
   8   2p3/2  3/2  -2   3     -40.12118784        35186.046     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50158483       -29952.556    -1.000
   8   3s1/2  1/2  -1   3      -4.50571606        29956.828     1.000
                                                      4.272    -0.000

   8   3p3/2 -3/2  -2  14      -2.39387578        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39516799        -1371.134    -0.379
   8   3p1/2 -1/2   1   5      -2.47339632        -7627.865     0.378
   8   3p3/2  1/2  -2   4      -2.39650455         1497.432     0.285
   8   3p1/2  1/2   1   4      -2.47205361         7500.601    -0.285
   8   3p3/2  3/2  -2   3      -2.39789039         4288.878     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.802
                                      (S)            -5.827
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000382


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262140
                  INT       -0.0341262140     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000530453
                  INT       -0.0000530453     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019070
                  INT        0.0000019070     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119344162
                  INT       -0.0119344162     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004929784
                  INT       -0.0004929784     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000239663
                  INT       -0.0000239663     RAT   1.0000000000
 IT   3  charge   DNS        0.0100758905
                  INT        0.0100758905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011400601
                  INT       -0.0011400601     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000183415
                  INT        0.0000183415     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371814
                  INT        0.0164371814     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009875107
                  INT       -0.0009875107     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033924
                  INT       -0.0000033924     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874265
                  INT       -0.0338874265     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000883574
                  INT       -0.0000883574     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003886
                  INT        0.0000003886     RAT   1.0000000002
 IT   6  charge   DNS       -0.0561918224
                  INT       -0.0561918224     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002947441
                  INT       -0.0002947441     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011291
                  INT        0.0000011291     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559493834
                  INT       -0.0559493834     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001022407
                  INT       -0.0001022407     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000277974
                  INT       -0.0000277974     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451883031
                  INT       -0.0451883031     RAT   1.0000000000
 IT   8  spin     DNS        0.0014828371
                  INT        0.0014828371     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001589067
                  INT       -0.0001589067     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995077
 <SCF>:     TOTDOSEF    27.2911303992  TOTDOSEFX   27.2911303992

 <CHRDNS>:  TOTNOS       8.9999995077  DQ          -0.0000004923
 <CHRDNS>:  TOTDOS      27.2911303992  TOTDOSX     27.2911303992


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000049 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086927


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0080  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0126   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0239   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.42
 E_band         1.28608222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.38
  p    2.3170   0.6544   -0.0018  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4583   2.6102   -0.2257  -0.0040   0.01239 -0.00008    -0.00 cor    0.37
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2628   3.8944   -0.2244  -0.0043   0.01235 -0.00009    -0.80 v+c   -0.42
 E_band         2.23388022 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0002  -0.00000  0.00000    -1.37 s      1.23
  p    2.1341   0.7211    0.0012  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9376   3.5947   -0.0715  -0.0130   0.00362  0.00018     0.10 cor    1.22
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0673  -0.0136   0.00361  0.00018    -1.28 v+c   -0.06
 E_band         2.88150324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.76 s      1.92
  p    2.0652   0.7643    0.0024  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0646  -0.0200  -0.00214  0.00017     0.15 cor    1.92
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0700  -0.0207  -0.00213  0.00017    -1.62 v+c    0.30
 E_band         3.50840702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3041   1.5378    0.0076  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0028  -0.0004   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0077  -0.0006   0.00015 -0.00000     0.30 v+c    0.31
 E_band         1.25933756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.19 s      0.08
  p    1.6824   0.7343    0.0045  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0771  -0.0007  -0.00381  0.00001     0.00 cor    0.08
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0839  -0.0013  -0.00396  0.00001    -0.18 v+c   -0.11
 E_band         2.15475921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.11 s     -0.31
  p    1.6107   0.7912    0.0051  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1465   0.0035  -0.00553 -0.00014    -0.05 cor   -0.31
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1540   0.0032  -0.00568 -0.00014     0.06 v+c   -0.24
 E_band         2.79586550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.27 s     -5.83
  p    1.6032   0.8217    0.0047   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6444   4.6092    0.2948   0.0592   0.01633 -0.00095    -0.62 cor   -5.80
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000   -0.00
 sum  23.7523   6.1126    0.3019   0.0602   0.01619 -0.00096     2.64 v+c   -3.17
 E_band         3.44864481 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0054           -0.00018
 E_band         4.87956419 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342291306523     
 <SCF>:   QEL    21.894355926854871     
 <SCF>:   QEL    22.985998883377611     
 <SCF>:   QEL    24.062957268094511     
 <SCF>:   QEL    13.017556641649033     
 <SCF>:   QEL    21.942437889762051     
 <SCF>:   QEL    23.032465249048840     
 <SCF>:   QEL    24.112557841818578     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.3144D-06     B =  1.0599D-05
     rms-error for type  2:  V =  4.3402D-06     B =  3.3208D-05
     rms-error for type  3:  V =  7.1987D-06     B =  7.4105D-05
     rms-error for type  4:  V =  7.3196D-06     B =  1.0840D-04
     rms-error for type  5:  V =  1.0609D-05     B =  1.7237D-05
     rms-error for type  6:  V =  1.2080D-05     B =  1.0930D-05
     rms-error for type  7:  V =  1.7242D-05     B =  5.6001D-05
     rms-error for type  8:  V =  4.6027D-05     B =  1.1796D-04
     iter. 167     average:  V =  4.6027D-05     B =  1.1796D-04

     execution time for last iteration        13.578 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 167 ERR 0.460E-04 0.118E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386335     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048098     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057560     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221495     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065799     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754100
          Cr     8  24   2  p  3/2     -40.120500     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633805      -345271.212    -0.997
   1   1s1/2  1/2  -1   2    -109.38633286       345271.216     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048086       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047520        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122147        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121923        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353701        -6004.595     0.333
   1   2p3/2  1/2  -2   2      -3.96121700         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353924         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121477         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635561     -1761355.703    -0.992
   2   1s1/2  1/2  -1   2    -355.61635309      1761355.716     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674682      -154129.883    -0.999
   2   2s1/2  1/2  -1   3     -38.12666583       154130.314     0.999
                                                      0.431    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961581       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959416        -8616.618    -0.333
   2   2p1/2 -1/2   1   5     -31.68257472       -45067.141     0.332
   2   2p3/2  1/2  -2   3     -31.25957252         8614.402     0.333
   2   2p1/2  1/2   1   3     -31.68259596        45069.283    -0.332
   2   2p3/2  3/2  -2   2     -31.25955088        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478339       -21218.307    -1.000
   2   3s1/2  1/2  -1   3      -3.36454620        21218.245     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.63301545        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293700         -992.634    -0.329
   2   3p1/2 -1/2   1   5      -1.68093933        -5181.774     0.329
   2   3p3/2  1/2  -2   3      -1.63285881          984.510     0.338
   2   3p1/2  1/2   1   3      -1.68101764         5189.913    -0.337
   2   3p3/2  3/2  -2   3      -1.63278087         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.382
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000189

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701276     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.02700938      2023733.288     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246846      -180157.161    -0.998
   3   2s1/2  1/2  -1   3     -42.98215258       180158.890     0.998
                                                      1.729    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650836       -30275.979    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642522       -10096.098    -0.332
   3   2p1/2 -1/2   1   5     -36.10663579       -53009.619     0.331
   3   2p3/2  1/2  -2   3     -35.58634210        10087.992     0.333
   3   2p1/2  1/2   1   3     -36.10671720        53017.429    -0.332
   3   2p3/2  3/2  -2   3     -35.58625901        30276.272     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989207       -25385.892    -1.000
   3   3s1/2  1/2  -1   3      -3.92906986        25385.362     1.000
                                                     -0.530     0.000

   3   3p3/2 -3/2  -2  14      -2.01243002        -3598.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215928        -1213.052    -0.321
   3   3p1/2 -1/2   1   5      -2.07331116        -6307.512     0.321
   3   3p3/2  1/2  -2   3      -2.01189092         1186.534     0.345
   3   3p1/2  1/2   1   3      -2.07358030         6334.151    -0.345
   3   3p3/2  3/2  -2   3      -2.01162488         3598.556     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.240
                                      (S)             1.247
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000252

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253998     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20253394      2312159.088     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838926      -209107.200    -0.998
   4   2s1/2  1/2  -1   3     -48.04780587       209110.431     0.998
                                                      3.232    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293657       -35186.172    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278379       -11735.933    -0.332
   4   2p1/2 -1/2   1   5     -40.73622378       -61876.101     0.331
   4   2p3/2  1/2  -2   3     -40.10263108        11721.712     0.333
   4   2p1/2  1/2   1   3     -40.73637314        61889.767    -0.332
   4   2p3/2  3/2  -2   3     -40.10247844        35186.717     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48846105       -29939.466    -1.000
   4   3s1/2  1/2  -1   3      -4.48708805        29938.088     1.000
                                                     -1.378     0.000

   4   3p3/2 -3/2  -2  14      -2.38150959        -4284.261    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105914        -1449.565    -0.318
   4   3p1/2 -1/2   1   5      -2.45732372        -7540.129     0.317
   4   3p3/2  1/2  -2   3      -2.38061396         1407.576     0.349
   4   3p1/2  1/2   1   3      -2.45777088         7582.427    -0.348
   4   3p3/2  3/2  -2   3      -2.38017388         4283.952     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.947
                                      (S)             1.956
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524463      -345275.716    -0.997
   5   1s1/2  1/2  -1   2    -109.41524583       345275.721     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173553       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173571        23352.231     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269617        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269617        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505397        -6011.261     0.333
   5   2p3/2  1/2  -2   5      -3.98269616         1182.499     0.333
   5   2p1/2  1/2   1   3      -4.01505397         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269615         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999647     -1761353.545    -0.992
   6   1s1/2  1/2  -1   2    -355.64999345      1761353.559     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295810      -154128.571    -0.999
   6   2s1/2  1/2  -1   2     -38.16294666       154128.619     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556048       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555704        -8615.450    -0.333
   6   2p1/2 -1/2   1   5     -31.71854155       -45066.777     0.332
   6   2p3/2  1/2  -2   3     -31.29555361         8615.098     0.333
   6   2p1/2  1/2   1   3     -31.71854495        45067.121    -0.332
   6   2p3/2  3/2  -2   2     -31.29555018        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336759       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333132        21260.965     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935940        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934673         -992.503    -0.333
   6   3p1/2 -1/2   1   5      -1.70761672        -5202.098     0.332
   6   3p3/2  1/2  -2   3      -1.65933408          991.190     0.334
   6   3p1/2  1/2   1   3      -1.70762934         5203.403    -0.334
   6   3p3/2  3/2  -2   3      -1.65932143         2975.540     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756048     -2023733.662    -0.991
   7   1s1/2  1/2  -1   2    -392.05755857      2023733.660     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01352289      -180158.346    -0.998
   7   2s1/2  1/2  -1   3     -43.01361033       180157.854     0.998
                                                     -0.492     0.000

   7   2p3/2 -3/2  -2   9     -35.61751365       -30276.005    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753628       -10090.885    -0.333
   7   2p1/2 -1/2   1   5     -36.13784782       -53014.286     0.332
   7   2p3/2  1/2  -2   3     -35.61755891        10093.091     0.333
   7   2p1/2  1/2   1   3     -36.13782568        53012.165    -0.332
   7   2p3/2  3/2  -2   2     -35.61758154        30275.921     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572291       -25417.308    -1.000
   7   3s1/2  1/2  -1   3      -3.95594665        25417.482     1.000
                                                      0.174    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673665        -3606.367    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680889        -1198.572    -0.336
   7   3p1/2 -1/2   1   5      -2.09845785        -6337.875     0.336
   7   3p3/2  1/2  -2   3      -2.03688130         1205.724     0.330
   7   3p1/2  1/2   1   3      -2.09838517         6330.679    -0.330
   7   3p3/2  3/2  -2   3      -2.03695389         3606.411     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.319
                                      (S)            -0.321
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149079     -2312162.765    -0.990
   8   1s1/2  1/2  -1   2    -430.22149951      2312162.476     0.990
                                                     -0.290     0.000

   8   2s1/2 -1/2  -1   7     -48.06491294      -209115.413    -0.998
   8   2s1/2  1/2  -1   3     -48.06668511       209105.549     0.998
                                                     -9.864     0.000

   8   2p3/2 -3/2  -2   9     -40.11980615       -35187.709    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026824       -11707.483    -0.335
   8   2p1/2 -1/2   1   5     -40.75432712       -61904.332     0.334
   8   2p3/2  1/2  -2   3     -40.12073099        11750.573     0.331
   8   2p1/2  1/2   1   3     -40.75387462        61862.933    -0.330
   8   2p3/2  3/2  -2   3     -40.12119440        35186.043     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50157312       -29952.548    -1.000
   8   3s1/2  1/2  -1   3      -4.50572694        29956.844     1.000
                                                      4.296    -0.000

   8   3p3/2 -3/2  -2  14      -2.39386439        -4287.909    -1.000
   8   3p3/2 -1/2  -2   4      -2.39516340        -1370.841    -0.379
   8   3p1/2 -1/2   1   5      -2.47340008        -7628.162     0.379
   8   3p3/2  1/2  -2   4      -2.39650725         1497.830     0.285
   8   3p1/2  1/2   1   4      -2.47205004         7500.201    -0.285
   8   3p3/2  3/2  -2   3      -2.39790092         4288.881     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.833
                                      (S)            -5.858
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000384


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261137
                  INT       -0.0341261137     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000532295
                  INT       -0.0000532295     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019198
                  INT        0.0000019198     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119349235
                  INT       -0.0119349235     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004972708
                  INT       -0.0004972708     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000240015
                  INT       -0.0000240015     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759400
                  INT        0.0100759400     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011493589
                  INT       -0.0011493589     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000185588
                  INT        0.0000185588     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373783
                  INT        0.0164373783     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009944348
                  INT       -0.0009944348     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000034990
                  INT       -0.0000034990     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873780
                  INT       -0.0338873780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000889068
                  INT       -0.0000889068     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004016
                  INT        0.0000004016     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561916200
                  INT       -0.0561916200     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002960883
                  INT       -0.0002960883     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011853
                  INT        0.0000011853     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559489484
                  INT       -0.0559489484     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001001207
                  INT       -0.0001001207     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000280922
                  INT       -0.0000280922     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451872810
                  INT       -0.0451872810     RAT   1.0000000000
 IT   8  spin     DNS        0.0014948487
                  INT        0.0014948487     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001599082
                  INT       -0.0001599082     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999940422
 <SCF>:     TOTDOSEF    27.2912105318  TOTDOSEFX   27.2912105318

 <CHRDNS>:  TOTNOS       8.9999940422  DQ          -0.0000059578
 <CHRDNS>:  TOTDOS      27.2912105318  TOTDOSX     27.2912105318


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000596 els.
 E_F CORRECTION      0.00000022
 NEW FERMI ENERGY    0.70086949


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0080  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0127   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0241   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.38
  p    2.3170   0.6544   -0.0018  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4584   2.6102   -0.2274  -0.0041   0.01247 -0.00008    -0.00 cor    0.38
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2261  -0.0044   0.01243 -0.00009    -0.80 v+c   -0.42
 E_band         2.23388007 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0002  -0.00000  0.00000    -1.38 s      1.25
  p    2.1341   0.7211    0.0013  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0719  -0.0132   0.00361  0.00019     0.10 cor    1.24
  f    0.3474   0.0633    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0675  -0.0137   0.00360  0.00018    -1.29 v+c   -0.05
 E_band         2.88150350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.78 s      1.96
  p    2.0652   0.7643    0.0025  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0656  -0.0202  -0.00221  0.00017     0.15 cor    1.95
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0712  -0.0209  -0.00220  0.00017    -1.63 v+c    0.31
 E_band         3.50840777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0077  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0078  -0.0006   0.00016 -0.00000     0.30 v+c    0.31
 E_band         1.25933821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.19 s      0.08
  p    1.6825   0.7343    0.0046  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0780  -0.0007  -0.00385  0.00001     0.00 cor    0.08
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0849  -0.0013  -0.00400  0.00001    -0.18 v+c   -0.11
 E_band         2.15475965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.12 s     -0.32
  p    1.6107   0.7912    0.0052  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1481   0.0037  -0.00558 -0.00014    -0.05 cor   -0.32
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1557   0.0033  -0.00573 -0.00014     0.07 v+c   -0.25
 E_band         2.79586693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.29 s     -5.86
  p    1.6033   0.8217    0.0047   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6443   4.6092    0.2970   0.0595   0.01642 -0.00096    -0.62 cor   -5.83
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7523   6.1126    0.3042   0.0605   0.01628 -0.00096     2.65 v+c   -3.18
 E_band         3.44864626 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956576 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342797665341     
 <SCF>:   QEL    21.894354475713566     
 <SCF>:   QEL    22.985997559018209     
 <SCF>:   QEL    24.062956821154835     
 <SCF>:   QEL    13.017556783037703     
 <SCF>:   QEL    21.942437187611759     
 <SCF>:   QEL    23.032465714961727     
 <SCF>:   QEL    24.112559588652942     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03247   0.03247   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.9766D-06     B =  1.1071D-05
     rms-error for type  2:  V =  1.3219D-05     B =  2.6615D-05
     rms-error for type  3:  V =  8.9201D-06     B =  6.9215D-05
     rms-error for type  4:  V =  3.6121D-06     B =  1.0092D-04
     rms-error for type  5:  V =  9.7212D-06     B =  1.4888D-05
     rms-error for type  6:  V =  3.8736D-06     B =  1.0143D-05
     rms-error for type  7:  V =  1.5843D-05     B =  5.2837D-05
     rms-error for type  8:  V =  1.8311D-05     B =  1.2507D-04
     iter. 168     average:  V =  1.8311D-05     B =  1.2507D-04

     execution time for last iteration        13.408 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 168 ERR 0.183E-04 0.125E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955834     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221499     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065801     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754102
          Cr     8  24   2  p  3/2     -40.120502     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633692      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38633172       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048009       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75047442        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122076        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121853        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353630        -6004.595     0.333
   1   2p3/2  1/2  -2   2      -3.96121629         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353854         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121406         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635643     -1761355.704    -0.992
   2   1s1/2  1/2  -1   2    -355.61635392      1761355.717     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674759      -154129.880    -0.999
   2   2s1/2  1/2  -1   3     -38.12666524       154130.318     0.999
                                                      0.438    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961652       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959451        -8616.636    -0.333
   2   2p1/2 -1/2   1   5     -31.68257472       -45067.124     0.332
   2   2p3/2  1/2  -2   3     -31.25957251         8614.384     0.333
   2   2p1/2  1/2   1   3     -31.68259631        45069.301    -0.332
   2   2p3/2  3/2  -2   2     -31.25955052        25846.567     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478524       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454403        21218.245     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.63301727        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293749         -992.704    -0.329
   2   3p1/2 -1/2   1   5      -1.68093852        -5181.704     0.329
   2   3p3/2  1/2  -2   3      -1.63285798          984.442     0.338
   2   3p1/2  1/2   1   3      -1.68101815         5189.981    -0.337
   2   3p3/2  3/2  -2   3      -1.63277873         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.385
                                      (S)             0.388
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000192

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701363     -2023733.241    -0.991
   3   1s1/2  1/2  -1   2    -392.02701025      2023733.289     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247068      -180157.150    -0.998
   3   2s1/2  1/2  -1   3     -42.98215041       180158.903     0.998
                                                      1.753    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651021       -30275.978    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642592       -10096.154    -0.332
   3   2p1/2 -1/2   1   5     -36.10663536       -53009.566     0.331
   3   2p3/2  1/2  -2   3     -35.58634165        10087.936     0.333
   3   2p1/2  1/2   1   3     -36.10671789        53017.484    -0.332
   3   2p3/2  3/2  -2   3     -35.58625741        30276.274     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989756       -25385.897    -1.000
   3   3s1/2  1/2  -1   3      -3.92906395        25385.359     1.000
                                                     -0.538     0.000

   3   3p3/2 -3/2  -2  14      -2.01243537        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216086        -1213.242    -0.321
   3   3p1/2 -1/2   1   5      -2.07330915        -6307.321     0.321
   3   3p3/2  1/2  -2   3      -2.01188879         1186.357     0.345
   3   3p1/2  1/2   1   3      -2.07358202         6334.329    -0.345
   3   3p3/2  3/2  -2   3      -2.01161910         3598.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.257
                                      (S)             1.264
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254002     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20253397      2312159.090     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839404      -209107.171    -0.998
   4   2s1/2  1/2  -1   3     -48.04780064       209110.459     0.998
                                                      3.288    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294025       -35186.167    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278486       -11736.054    -0.332
   4   2p1/2 -1/2   1   5     -40.73622227       -61875.984     0.331
   4   2p3/2  1/2  -2   3     -40.10262954        11721.591     0.333
   4   2p1/2  1/2   1   3     -40.73637419        61889.884    -0.332
   4   2p3/2  3/2  -2   3     -40.10247429        35186.722     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48847260       -29939.479    -1.000
   4   3s1/2  1/2  -1   3      -4.48707598        29938.077     1.000
                                                     -1.402     0.000

   4   3p3/2 -3/2  -2  14      -2.38152081        -4284.264    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106252        -1449.944    -0.317
   4   3p1/2 -1/2   1   5      -2.45731979        -7539.747     0.317
   4   3p3/2  1/2  -2   3      -2.38060968         1407.234     0.349
   4   3p1/2  1/2   1   3      -2.45777464         7582.773    -0.349
   4   3p3/2  3/2  -2   3      -2.38016213         4283.949     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.980
                                      (S)             1.989
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000169

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524293      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524420       345275.719     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173433       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173457        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269505        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269507        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505289        -6011.263     0.333
   5   2p3/2  1/2  -2   6      -3.98269508         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505287         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269510         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999427     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999122      1761353.557     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295690      -154128.570    -0.999
   6   2s1/2  1/2  -1   2     -38.16294597       154128.615     0.999
                                                      0.045    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555919       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555589        -8615.443    -0.333
   6   2p1/2 -1/2   1   5     -31.71854052       -45066.783     0.332
   6   2p3/2  1/2  -2   3     -31.29555259         8615.105     0.333
   6   2p1/2  1/2   1   3     -31.71854378        45067.114    -0.332
   6   2p3/2  3/2  -2   2     -31.29554929        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336660       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333182        21260.965     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935842        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934624         -992.477    -0.333
   6   3p1/2 -1/2   1   5      -1.70761671        -5202.123     0.332
   6   3p3/2  1/2  -2   3      -1.65933407          991.215     0.334
   6   3p1/2  1/2   1   3      -1.70762884         5203.378    -0.334
   6   3p3/2  3/2  -2   3      -1.65932190         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755837     -2023733.661    -0.991
   7   1s1/2  1/2  -1   2    -392.05755645      2023733.658     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351987      -180158.354    -0.998
   7   2s1/2  1/2  -1   3     -43.01361103       180157.841     0.998
                                                     -0.512     0.000

   7   2p3/2 -3/2  -2   9     -35.61751092       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753451       -10090.837    -0.333
   7   2p1/2 -1/2   1   5     -36.13784701       -53014.331     0.332
   7   2p3/2  1/2  -2   3     -35.61755812        10093.138     0.333
   7   2p1/2  1/2   1   3     -36.13782392        53012.118    -0.332
   7   2p3/2  3/2  -2   2     -35.61758172        30275.919     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571783       -25417.305    -1.000
   7   3s1/2  1/2  -1   3      -3.95595115        25417.485     1.000
                                                      0.181    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673168        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680702        -1198.420    -0.336
   7   3p1/2 -1/2   1   5      -2.09845913        -6338.028     0.336
   7   3p3/2  1/2  -2   3      -2.03688255         1205.879     0.330
   7   3p1/2  1/2   1   3      -2.09838333         6330.523    -0.330
   7   3p3/2  3/2  -2   3      -2.03695826         3606.412     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.333
                                      (S)            -0.335
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000040

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149474     -2312162.769    -0.990
   8   1s1/2  1/2  -1   2    -430.22150354      2312162.478     0.990
                                                     -0.291     0.000

   8   2s1/2 -1/2  -1   7     -48.06490968      -209115.447    -0.998
   8   2s1/2  1/2  -1   3     -48.06669234       209105.525     0.998
                                                     -9.922     0.000

   8   2p3/2 -3/2  -2   9     -40.11980426       -35187.715    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026909       -11707.356    -0.335
   8   2p1/2 -1/2   1   5     -40.75433072       -61904.456     0.334
   8   2p3/2  1/2  -2   3     -40.12073458        11750.702     0.331
   8   2p1/2  1/2   1   3     -40.75387553        61862.811    -0.330
   8   2p3/2  3/2  -2   3     -40.12120074        35186.039     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50156044       -29952.538    -1.000
   8   3s1/2  1/2  -1   3      -4.50573878        29956.860     1.000
                                                      4.321    -0.000

   8   3p3/2 -3/2  -2  14      -2.39385206        -4287.907    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515846        -1370.523    -0.379
   8   3p1/2 -1/2   1   5      -2.47340419        -7628.483     0.379
   8   3p3/2  1/2  -2   4      -2.39651022         1498.263     0.285
   8   3p1/2  1/2   1   4      -2.47204621         7499.766    -0.285
   8   3p3/2  3/2  -2   3      -2.39791239         4288.884     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.867
                                      (S)            -5.892
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341260879
                  INT       -0.0341260879     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000534356
                  INT       -0.0000534356     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019336
                  INT        0.0000019336     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119350734
                  INT       -0.0119350734     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005018506
                  INT       -0.0005018506     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000240457
                  INT       -0.0000240457     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759745
                  INT        0.0100759745     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011593300
                  INT       -0.0011593300     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000187893
                  INT        0.0000187893     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373037
                  INT        0.0164373037     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010018994
                  INT       -0.0010018994     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036113
                  INT       -0.0000036113     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873724
                  INT       -0.0338873724     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000895023
                  INT       -0.0000895023     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004152
                  INT        0.0000004152     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561915887
                  INT       -0.0561915887     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002975632
                  INT       -0.0002975632     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012438
                  INT        0.0000012438     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559488108
                  INT       -0.0559488108     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000979281
                  INT       -0.0000979281     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000284083
                  INT       -0.0000284083     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451865552
                  INT       -0.0451865552     RAT   1.0000000000
 IT   8  spin     DNS        0.0015077239
                  INT        0.0015077239     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001609928
                  INT       -0.0001609928     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999946240
 <SCF>:     TOTDOSEF    27.2912136837  TOTDOSEFX   27.2912136837

 <CHRDNS>:  TOTNOS       8.9999946240  DQ          -0.0000053760
 <CHRDNS>:  TOTDOS      27.2912136837  TOTDOSX     27.2912136837


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000538 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.70086969


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0081  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0128   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0244   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.79 s      0.39
  p    2.3170   0.6544   -0.0017  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2293  -0.0041   0.01256 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2278  -0.0044   0.01252 -0.00009    -0.81 v+c   -0.42
 E_band         2.23388087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.39 s      1.26
  p    2.1341   0.7211    0.0014  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0723  -0.0133   0.00360  0.00019     0.10 cor    1.26
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0678  -0.0139   0.00359  0.00018    -1.30 v+c   -0.05
 E_band         2.88150468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.80 s      1.99
  p    2.0652   0.7643    0.0026  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0668  -0.0205  -0.00228  0.00018     0.15 cor    1.98
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0725  -0.0212  -0.00228  0.00017    -1.66 v+c    0.32
 E_band         3.50840837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0078  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00027 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0079  -0.0006   0.00016 -0.00000     0.31 v+c    0.32
 E_band         1.25933877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0047  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0789  -0.0007  -0.00389  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0860  -0.0012  -0.00404  0.00001    -0.18 v+c   -0.11
 E_band         2.15476029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.13 s     -0.33
  p    1.6107   0.7912    0.0053  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1498   0.0038  -0.00564 -0.00015    -0.05 cor   -0.33
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1575   0.0034  -0.00579 -0.00015     0.08 v+c   -0.25
 E_band         2.79586727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.31 s     -5.89
  p    1.6033   0.8217    0.0048   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.2993   0.0599   0.01651 -0.00097    -0.63 cor   -5.87
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7522   6.1126    0.3066   0.0609   0.01637 -0.00097     2.67 v+c   -3.20
 E_band         3.44864742 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956718 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960343141438001     
 <SCF>:   QEL    21.894354734357140     
 <SCF>:   QEL    22.985997988364410     
 <SCF>:   QEL    24.062956287922233     
 <SCF>:   QEL    13.017556812140652     
 <SCF>:   QEL    21.942436983315286     
 <SCF>:   QEL    23.032464471780969     
 <SCF>:   QEL    24.112561112418298     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  8.2265D-06     B =  1.1463D-05
     rms-error for type  2:  V =  1.3571D-05     B =  2.0077D-05
     rms-error for type  3:  V =  7.2469D-06     B =  6.4217D-05
     rms-error for type  4:  V =  5.3059D-06     B =  9.3298D-05
     rms-error for type  5:  V =  1.1767D-05     B =  1.2591D-05
     rms-error for type  6:  V =  9.6192D-06     B =  9.8930D-06
     rms-error for type  7:  V =  3.4959D-06     B =  4.9429D-05
     rms-error for type  8:  V =  1.6108D-05     B =  1.3241D-04
     iter. 169     average:  V =  1.6108D-05     B =  1.3241D-04

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 169 ERR 0.161E-04 0.132E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455544    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955834     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065802     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754104
          Cr     8  24   2  p  3/2     -40.120504     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633661      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633141       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047983       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75047416        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122053        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121829        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353606        -6004.595     0.333
   1   2p3/2  1/2  -2   2      -3.96121606         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353830         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121382         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635689     -1761355.704    -0.992
   2   1s1/2  1/2  -1   2    -355.61635439      1761355.718     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674793      -154129.880    -0.999
   2   2s1/2  1/2  -1   3     -38.12666527       154130.320     0.999
                                                      0.440    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961685       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959477        -8616.641    -0.333
   2   2p1/2 -1/2   1   5     -31.68257490       -45067.120     0.332
   2   2p3/2  1/2  -2   3     -31.25957269         8614.380     0.333
   2   2p1/2  1/2   1   3     -31.68259656        45069.305    -0.332
   2   2p3/2  3/2  -2   2     -31.25955061        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478574       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454362        21218.245     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.63301775        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293768         -992.720    -0.329
   2   3p1/2 -1/2   1   5      -1.68093841        -5181.689     0.329
   2   3p3/2  1/2  -2   3      -1.63285786          984.427     0.338
   2   3p1/2  1/2   1   3      -1.68101834         5189.996    -0.337
   2   3p3/2  3/2  -2   3      -1.63277832         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.386
                                      (S)             0.389
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000193

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701410     -2023733.241    -0.991
   3   1s1/2  1/2  -1   2    -392.02701071      2023733.290     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247133      -180157.148    -0.998
   3   2s1/2  1/2  -1   3     -42.98215006       180158.907     0.998
                                                      1.759    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651078       -30275.977    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642623       -10096.167    -0.332
   3   2p1/2 -1/2   1   5     -36.10663541       -53009.554     0.331
   3   2p3/2  1/2  -2   3     -35.58634170        10087.923     0.333
   3   2p1/2  1/2   1   3     -36.10671820        53017.496    -0.332
   3   2p3/2  3/2  -2   3     -35.58625720        30276.275     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989884       -25385.898    -1.000
   3   3s1/2  1/2  -1   3      -3.92906265        25385.358     1.000
                                                     -0.539     0.000

   3   3p3/2 -3/2  -2  14      -2.01243662        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216125        -1213.285    -0.321
   3   3p1/2 -1/2   1   5      -2.07330874        -6307.278     0.321
   3   3p3/2  1/2  -2   3      -2.01188834         1186.318     0.345
   3   3p1/2  1/2   1   3      -2.07358244         6334.369    -0.345
   3   3p3/2  3/2  -2   3      -2.01161783         3598.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.261
                                      (S)             1.268
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000256

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254024     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20253418      2312159.090     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839526      -209107.165    -0.998
   4   2s1/2  1/2  -1   3     -48.04779959       209110.465     0.998
                                                      3.300    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294123       -35186.166    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278524       -11736.082    -0.332
   4   2p1/2 -1/2   1   5     -40.73622207       -61875.957     0.331
   4   2p3/2  1/2  -2   3     -40.10262933        11721.563     0.333
   4   2p1/2  1/2   1   3     -40.73637456        61889.910    -0.332
   4   2p3/2  3/2  -2   3     -40.10247350        35186.723     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48847527       -29939.482    -1.000
   4   3s1/2  1/2  -1   3      -4.48707330        29938.075     1.000
                                                     -1.407     0.000

   4   3p3/2 -3/2  -2  14      -2.38152340        -4284.265    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106333        -1450.030    -0.317
   4   3p1/2 -1/2   1   5      -2.45731896        -7539.661     0.317
   4   3p3/2  1/2  -2   3      -2.38060877         1407.156     0.349
   4   3p1/2  1/2   1   3      -2.45777555         7582.851    -0.349
   4   3p3/2  3/2  -2   3      -2.38015952         4283.949     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.988
                                      (S)             1.997
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000170

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524254      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524382       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173403       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173428        23352.232     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269477        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269479        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505262        -6011.264     0.333
   5   2p3/2  1/2  -2   2      -3.98269481         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505260         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269483         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999364     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999059      1761353.556     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295664      -154128.570    -0.999
   6   2s1/2  1/2  -1   2     -38.16294583       154128.614     0.999
                                                      0.044    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555891       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555563        -8615.441    -0.333
   6   2p1/2 -1/2   1   5     -31.71854029       -45066.784     0.332
   6   2p3/2  1/2  -2   3     -31.29555236         8615.106     0.333
   6   2p1/2  1/2   1   3     -31.71854352        45067.112    -0.332
   6   2p3/2  3/2  -2   2     -31.29554909        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336644       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333199        21260.965     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935825        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934618         -992.472    -0.333
   6   3p1/2 -1/2   1   5      -1.70761676        -5202.129     0.332
   6   3p3/2  1/2  -2   3      -1.65933412          991.221     0.334
   6   3p1/2  1/2   1   3      -1.70762879         5203.372    -0.334
   6   3p3/2  3/2  -2   3      -1.65932206         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.074
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755765     -2023733.660    -0.991
   7   1s1/2  1/2  -1   2    -392.05755573      2023733.657     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351912      -180158.355    -0.998
   7   2s1/2  1/2  -1   3     -43.01361111       180157.838     0.998
                                                     -0.517     0.000

   7   2p3/2 -3/2  -2   9     -35.61751020       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753402       -10090.826    -0.333
   7   2p1/2 -1/2   1   5     -36.13784673       -53014.341     0.332
   7   2p3/2  1/2  -2   3     -35.61755784        10093.149     0.333
   7   2p1/2  1/2   1   3     -36.13782343        53012.107    -0.332
   7   2p3/2  3/2  -2   2     -35.61758166        30275.918     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571674       -25417.304    -1.000
   7   3s1/2  1/2  -1   3      -3.95595221        25417.486     1.000
                                                      0.182    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673062        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680665        -1198.386    -0.337
   7   3p1/2 -1/2   1   5      -2.09845947        -6338.062     0.336
   7   3p3/2  1/2  -2   3      -2.03688288         1205.914     0.330
   7   3p1/2  1/2   1   3      -2.09838296         6330.488    -0.330
   7   3p3/2  3/2  -2   3      -2.03695929         3606.412     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.336
                                      (S)            -0.338
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000041

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149689     -2312162.771    -0.990
   8   1s1/2  1/2  -1   2    -430.22150571      2312162.479     0.990
                                                     -0.292     0.000

   8   2s1/2 -1/2  -1   7     -48.06490960      -209115.457    -0.998
   8   2s1/2  1/2  -1   3     -48.06669471       209105.521     0.998
                                                     -9.936     0.000

   8   2p3/2 -3/2  -2   9     -40.11980458       -35187.716    -0.998
   8   2p3/2 -1/2  -2   3     -40.12027004       -11707.327    -0.335
   8   2p1/2 -1/2   1   5     -40.75433232       -61904.485     0.334
   8   2p3/2  1/2  -2   3     -40.12073617        11750.732     0.331
   8   2p1/2  1/2   1   3     -40.75387650        61862.783    -0.330
   8   2p3/2  3/2  -2   3     -40.12120297        35186.038     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50155757       -29952.537    -1.000
   8   3s1/2  1/2  -1   3      -4.50574163        29956.864     1.000
                                                      4.327    -0.000

   8   3p3/2 -3/2  -2  14      -2.39384924        -4287.907    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515737        -1370.449    -0.379
   8   3p1/2 -1/2   1   5      -2.47340522        -7628.559     0.379
   8   3p3/2  1/2  -2   4      -2.39651098         1498.365     0.285
   8   3p1/2  1/2   1   4      -2.47204539         7499.665    -0.285
   8   3p3/2  3/2  -2   3      -2.39791515         4288.885     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.875
                                      (S)            -5.900
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000387


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261434
                  INT       -0.0341261434     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000534842
                  INT       -0.0000534842     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019368
                  INT        0.0000019368     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119348375
                  INT       -0.0119348375     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005029178
                  INT       -0.0005029178     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000240564
                  INT       -0.0000240564     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759372
                  INT        0.0100759372     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011616281
                  INT       -0.0011616281     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000188419
                  INT        0.0000188419     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370472
                  INT        0.0164370472     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010036253
                  INT       -0.0010036253     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036366
                  INT       -0.0000036366     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874074
                  INT       -0.0338874074     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000896410
                  INT       -0.0000896410     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004183
                  INT        0.0000004183     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561917340
                  INT       -0.0561917340     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002979099
                  INT       -0.0002979099     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012566
                  INT        0.0000012566     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559490087
                  INT       -0.0559490087     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000974422
                  INT       -0.0000974422     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000284814
                  INT       -0.0000284814     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451866794
                  INT       -0.0451866794     RAT   1.0000000000
 IT   8  spin     DNS        0.0015106978
                  INT        0.0015106978     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001612465
                  INT       -0.0001612465     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994960
 <SCF>:     TOTDOSEF    27.2911591463  TOTDOSEFX   27.2911591463

 <CHRDNS>:  TOTNOS       8.9999994960  DQ          -0.0000005040
 <CHRDNS>:  TOTDOS      27.2911591463  TOTDOSX     27.2911591463


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000050 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086971


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0082  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0128   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0244   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.79 s      0.39
  p    2.3170   0.6544   -0.0017  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4584   2.6102   -0.2297  -0.0041   0.01258 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2629   3.8944   -0.2283  -0.0044   0.01254 -0.00009    -0.81 v+c   -0.42
 E_band         2.23388135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.40 s      1.27
  p    2.1341   0.7211    0.0014  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0724  -0.0134   0.00360  0.00019     0.10 cor    1.26
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0678  -0.0139   0.00359  0.00018    -1.31 v+c   -0.05
 E_band         2.88150479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.81 s      2.00
  p    2.0652   0.7643    0.0026  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0670  -0.0206  -0.00230  0.00018     0.15 cor    1.99
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0727  -0.0213  -0.00230  0.00017    -1.66 v+c    0.33
 E_band         3.50840853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0078  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00027 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0079  -0.0006   0.00017 -0.00000     0.31 v+c    0.32
 E_band         1.25933879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6824   0.7343    0.0047  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0791  -0.0007  -0.00390  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0862  -0.0012  -0.00405  0.00001    -0.18 v+c   -0.11
 E_band         2.15476042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.13 s     -0.34
  p    1.6107   0.7912    0.0053  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1502   0.0038  -0.00565 -0.00015    -0.05 cor   -0.34
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1579   0.0034  -0.00580 -0.00015     0.08 v+c   -0.25
 E_band         2.79586754 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.31 s     -5.90
  p    1.6032   0.8217    0.0049   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.2998   0.0600   0.01653 -0.00097    -0.63 cor   -5.87
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7522   6.1126    0.3071   0.0610   0.01639 -0.00097     2.67 v+c   -3.20
 E_band         3.44864717 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956735 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342909776896     
 <SCF>:   QEL    21.894355414089912     
 <SCF>:   QEL    22.985998005597249     
 <SCF>:   QEL    24.062956503245847     
 <SCF>:   QEL    13.017556665744310     
 <SCF>:   QEL    21.942437054199633     
 <SCF>:   QEL    23.032464746628293     
 <SCF>:   QEL    24.112560688840741     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455545

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.6239D-06     B =  1.1572D-05
     rms-error for type  2:  V =  5.8036D-06     B =  1.8653D-05
     rms-error for type  3:  V =  7.2713D-06     B =  6.3128D-05
     rms-error for type  4:  V =  3.1494D-06     B =  9.1581D-05
     rms-error for type  5:  V =  1.0389D-05     B =  1.2060D-05
     rms-error for type  6:  V =  9.8543D-06     B =  9.9073D-06
     rms-error for type  7:  V =  1.9234D-06     B =  4.8672D-05
     rms-error for type  8:  V =  1.4994D-05     B =  1.3408D-04
     iter. 170     average:  V =  1.4994D-05     B =  1.3408D-04

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 170 ERR 0.150E-04 0.134E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455545    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015052
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162951     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955834     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065802     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754103
          Cr     8  24   2  p  3/2     -40.120503     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633632      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633111       345271.213     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047968       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75047400        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122038        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121814        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353592        -6004.594     0.333
   1   2p3/2  1/2  -2   2      -3.96121591         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353815         6005.004    -0.333
   1   2p3/2  3/2  -2   2      -3.96121367         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635679     -1761355.704    -0.992
   2   1s1/2  1/2  -1   2    -355.61635429      1761355.717     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674811      -154129.878    -0.999
   2   2s1/2  1/2  -1   3     -38.12666493       154130.321     0.999
                                                      0.443    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961698       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959476        -8616.648    -0.333
   2   2p1/2 -1/2   1   5     -31.68257475       -45067.113     0.332
   2   2p3/2  1/2  -2   3     -31.25957253         8614.373     0.333
   2   2p1/2  1/2   1   3     -31.68259655        45069.312    -0.332
   2   2p3/2  3/2  -2   2     -31.25955032        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478649       -21218.309    -1.000
   2   3s1/2  1/2  -1   3      -3.36454281        21218.244     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.63301850        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293790         -992.747    -0.329
   2   3p1/2 -1/2   1   5      -1.68093813        -5181.662     0.329
   2   3p3/2  1/2  -2   3      -1.63285758          984.401     0.338
   2   3p1/2  1/2   1   3      -1.68101857         5190.023    -0.338
   2   3p3/2  3/2  -2   3      -1.63277752         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.389
                                      (S)             0.392
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000194

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701397     -2023733.241    -0.991
   3   1s1/2  1/2  -1   2    -392.02701058      2023733.290     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247219      -180157.142    -0.998
   3   2s1/2  1/2  -1   3     -42.98214897       180158.912     0.998
                                                      1.770    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651143       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642637       -10096.192    -0.332
   3   2p1/2 -1/2   1   5     -36.10663505       -53009.530     0.331
   3   2p3/2  1/2  -2   3     -35.58634133        10087.898     0.333
   3   2p1/2  1/2   1   3     -36.10671833        53017.520    -0.332
   3   2p3/2  3/2  -2   3     -35.58625631        30276.276     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990133       -25385.900    -1.000
   3   3s1/2  1/2  -1   3      -3.92906007        25385.357     1.000
                                                     -0.543     0.000

   3   3p3/2 -3/2  -2  14      -2.01243906        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216201        -1213.370    -0.321
   3   3p1/2 -1/2   1   5      -2.07330790        -6307.193     0.321
   3   3p3/2  1/2  -2   3      -2.01188745         1186.239     0.345
   3   3p1/2  1/2   1   3      -2.07358326         6334.448    -0.345
   3   3p3/2  3/2  -2   3      -2.01161531         3598.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.268
                                      (S)             1.275
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000257

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254008     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20253401      2312159.091     0.990
                                                      0.104    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839743      -209107.151    -0.998
   4   2s1/2  1/2  -1   3     -48.04779717       209110.477     0.998
                                                      3.326    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294289       -35186.164    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278571       -11736.138    -0.332
   4   2p1/2 -1/2   1   5     -40.73622136       -61875.903     0.331
   4   2p3/2  1/2  -2   3     -40.10262860        11721.508     0.333
   4   2p1/2  1/2   1   3     -40.73637502        61889.964    -0.332
   4   2p3/2  3/2  -2   3     -40.10247157        35186.725     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48848064       -29939.488    -1.000
   4   3s1/2  1/2  -1   3      -4.48706788        29938.070     1.000
                                                     -1.418     0.000

   4   3p3/2 -3/2  -2  14      -2.38152862        -4284.266    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106497        -1450.204    -0.317
   4   3p1/2 -1/2   1   5      -2.45731726        -7539.486     0.317
   4   3p3/2  1/2  -2   3      -2.38060691         1407.000     0.349
   4   3p1/2  1/2   1   3      -2.45777735         7583.008    -0.349
   4   3p3/2  3/2  -2   3      -2.38015425         4283.947     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.003
                                      (S)             2.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000171

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524217      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524348       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173380       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173407        23352.232     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269454        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269457        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505241        -6011.264     0.333
   5   2p3/2  1/2  -2   6      -3.98269460         1182.502     0.333
   5   2p1/2  1/2   1   3      -4.01505238         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269463         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999361     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64999054      1761353.556     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295652      -154128.570    -0.999
   6   2s1/2  1/2  -1   2     -38.16294590       154128.613     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555880       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555558        -8615.439    -0.333
   6   2p1/2 -1/2   1   5     -31.71854028       -45066.786     0.332
   6   2p3/2  1/2  -2   3     -31.29555235         8615.108     0.333
   6   2p1/2  1/2   1   3     -31.71854347        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29554913        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336616       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333226        21260.966     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935798        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934608         -992.463    -0.333
   6   3p1/2 -1/2   1   5      -1.70761684        -5202.138     0.332
   6   3p3/2  1/2  -2   3      -1.65933420          991.230     0.334
   6   3p1/2  1/2   1   3      -1.70762869         5203.363    -0.334
   6   3p3/2  3/2  -2   3      -1.65932232         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.073
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755776     -2023733.661    -0.991
   7   1s1/2  1/2  -1   2    -392.05755583      2023733.657     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351832      -180158.360    -0.998
   7   2s1/2  1/2  -1   3     -43.01361199       180157.833     0.998
                                                     -0.526     0.000

   7   2p3/2 -3/2  -2   9     -35.61750959       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753385       -10090.805    -0.333
   7   2p1/2 -1/2   1   5     -36.13784699       -53014.361     0.332
   7   2p3/2  1/2  -2   3     -35.61755811        10093.170     0.333
   7   2p1/2  1/2   1   3     -36.13782326        53012.087    -0.332
   7   2p3/2  3/2  -2   2     -35.61758237        30275.917     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571459       -25417.303    -1.000
   7   3s1/2  1/2  -1   3      -3.95595439        25417.488     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672851        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680595        -1198.317    -0.337
   7   3p1/2 -1/2   1   5      -2.09846019        -6338.131     0.336
   7   3p3/2  1/2  -2   3      -2.03688358         1205.985     0.330
   7   3p1/2  1/2   1   3      -2.09838227         6330.417    -0.330
   7   3p3/2  3/2  -2   3      -2.03696141         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.343
                                      (S)            -0.344
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149610     -2312162.771    -0.990
   8   1s1/2  1/2  -1   2    -430.22150496      2312162.478     0.990
                                                     -0.293     0.000

   8   2s1/2 -1/2  -1   7     -48.06490650      -209115.471    -0.998
   8   2s1/2  1/2  -1   3     -48.06669703       209105.505     0.998
                                                     -9.966     0.000

   8   2p3/2 -3/2  -2   9     -40.11980201       -35187.719    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026889       -11707.261    -0.335
   8   2p1/2 -1/2   1   5     -40.75433257       -61904.548     0.334
   8   2p3/2  1/2  -2   3     -40.12073644        11750.799     0.331
   8   2p1/2  1/2   1   3     -40.75387537        61862.719    -0.330
   8   2p3/2  3/2  -2   3     -40.12120466        35186.035     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50155107       -29952.530    -1.000
   8   3s1/2  1/2  -1   3      -4.50574784        29956.871     1.000
                                                      4.341    -0.000

   8   3p3/2 -3/2  -2  14      -2.39384294        -4287.905    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515490        -1370.285    -0.379
   8   3p1/2 -1/2   1   5      -2.47340744        -7628.725     0.379
   8   3p3/2  1/2  -2   4      -2.39651260         1498.589     0.285
   8   3p1/2  1/2   1   4      -2.47204348         7499.439    -0.284
   8   3p3/2  3/2  -2   3      -2.39792118         4288.887     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.893
                                      (S)            -5.918
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000388


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261223
                  INT       -0.0341261223     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000536080
                  INT       -0.0000536080     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019438
                  INT        0.0000019438     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119349413
                  INT       -0.0119349413     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005050440
                  INT       -0.0005050440     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000240963
                  INT       -0.0000240963     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759419
                  INT        0.0100759419     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011664754
                  INT       -0.0011664754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000189477
                  INT        0.0000189477     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370103
                  INT        0.0164370103     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010073615
                  INT       -0.0010073615     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036868
                  INT       -0.0000036868     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874002
                  INT       -0.0338874002     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000899454
                  INT       -0.0000899454     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004244
                  INT        0.0000004244     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561917104
                  INT       -0.0561917104     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002987147
                  INT       -0.0002987147     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012821
                  INT        0.0000012821     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559489200
                  INT       -0.0559489200     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000965832
                  INT       -0.0000965832     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000286333
                  INT       -0.0000286333     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451862939
                  INT       -0.0451862939     RAT   1.0000000000
 IT   8  spin     DNS        0.0015169313
                  INT        0.0015169313     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001617959
                  INT       -0.0001617959     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996669
 <SCF>:     TOTDOSEF    27.2911689290  TOTDOSEFX   27.2911689290

 <CHRDNS>:  TOTNOS       8.9999996669  DQ          -0.0000003331
 <CHRDNS>:  TOTDOS      27.2911689290  TOTDOSX     27.2911689290


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000033 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086972


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0082  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0129   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0245   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.43
 E_band         1.28608367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.79 s      0.39
  p    2.3170   0.6544   -0.0017  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2307  -0.0042   0.01263 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2292  -0.0044   0.01259 -0.00009    -0.81 v+c   -0.42
 E_band         2.23388110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.40 s      1.28
  p    2.1341   0.7211    0.0014  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0726  -0.0134   0.00360  0.00019     0.10 cor    1.27
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0680  -0.0140   0.00359  0.00019    -1.31 v+c   -0.04
 E_band         2.88150475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.82 s      2.01
  p    2.0652   0.7643    0.0026  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0675  -0.0207  -0.00233  0.00018     0.15 cor    2.00
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0733  -0.0214  -0.00233  0.00017    -1.67 v+c    0.33
 E_band         3.50840845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0078  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00027 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0080  -0.0006   0.00017 -0.00000     0.31 v+c    0.32
 E_band         1.25933878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6824   0.7343    0.0048  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0795  -0.0007  -0.00392  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0867  -0.0012  -0.00407  0.00001    -0.18 v+c   -0.11
 E_band         2.15476049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.14 s     -0.34
  p    1.6107   0.7912    0.0054  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1510   0.0039  -0.00568 -0.00015    -0.06 cor   -0.34
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1588   0.0035  -0.00583 -0.00015     0.09 v+c   -0.26
 E_band         2.79586780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.32 s     -5.92
  p    1.6032   0.8217    0.0049   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.3009   0.0602   0.01658 -0.00097    -0.63 cor   -5.89
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7521   6.1126    0.3083   0.0612   0.01644 -0.00098     2.68 v+c   -3.21
 E_band         3.44864725 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956746 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342855234050     
 <SCF>:   QEL    21.894354950156760     
 <SCF>:   QEL    22.985997794784733     
 <SCF>:   QEL    24.062956388760437     
 <SCF>:   QEL    13.017556399156705     
 <SCF>:   QEL    21.942437029866131     
 <SCF>:   QEL    23.032464924275324     
 <SCF>:   QEL    24.112561074973751     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455545

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  8.5354D-06     B =  1.1504D-05
     rms-error for type  2:  V =  9.9886D-06     B =  1.6617D-05
     rms-error for type  3:  V =  8.6462D-06     B =  6.1282D-05
     rms-error for type  4:  V =  3.3122D-06     B =  8.8799D-05
     rms-error for type  5:  V =  7.0469D-06     B =  1.1436D-05
     rms-error for type  6:  V =  1.2119D-05     B =  1.0097D-05
     rms-error for type  7:  V =  2.4506D-06     B =  4.6971D-05
     rms-error for type  8:  V =  1.8794D-05     B =  1.3686D-04
     iter. 171     average:  V =  1.8794D-05     B =  1.3686D-04

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 171 ERR 0.188E-04 0.137E-03 EF  0.70087  0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455545    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380841     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649993     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221497     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065800     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754101
          Cr     8  24   2  p  3/2     -40.120501     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633636      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633114       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047980       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75047412        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122048        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121824        -1181.420    -0.333
   1   2p1/2 -1/2   1   5      -3.99353601        -6004.594     0.333
   1   2p3/2  1/2  -2   2      -3.96121600         1181.010     0.333
   1   2p1/2  1/2   1   2      -3.99353825         6005.005    -0.333
   1   2p3/2  3/2  -2   2      -3.96121376         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635623     -1761355.704    -0.992
   2   1s1/2  1/2  -1   2    -355.61635373      1761355.717     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674810      -154129.877    -0.999
   2   2s1/2  1/2  -1   3     -38.12666462       154130.321     0.999
                                                      0.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961689       -25846.493    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959459        -8616.652    -0.333
   2   2p1/2 -1/2   1   5     -31.68257450       -45067.109     0.332
   2   2p3/2  1/2  -2   3     -31.25957229         8614.369     0.333
   2   2p1/2  1/2   1   3     -31.68259638        45069.316    -0.332
   2   2p3/2  3/2  -2   2     -31.25954999        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478698       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454242        21218.244     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.63301899        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293810         -992.762    -0.329
   2   3p1/2 -1/2   1   5      -1.68093804        -5181.646     0.329
   2   3p3/2  1/2  -2   3      -1.63285748          984.386     0.338
   2   3p1/2  1/2   1   3      -1.68101877         5190.037    -0.338
   2   3p3/2  3/2  -2   3      -1.63277713         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.390
                                      (S)             0.393
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000195

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701329     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.02700990      2023733.289     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247265      -180157.138    -0.998
   3   2s1/2  1/2  -1   3     -42.98214805       180158.915     0.998
                                                      1.777    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651169       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642626       -10096.209    -0.332
   3   2p1/2 -1/2   1   5     -36.10663458       -53009.512     0.331
   3   2p3/2  1/2  -2   3     -35.58634086        10087.880     0.333
   3   2p1/2  1/2   1   3     -36.10671822        53017.537    -0.332
   3   2p3/2  3/2  -2   3     -35.58625549        30276.276     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990315       -25385.900    -1.000
   3   3s1/2  1/2  -1   3      -3.92905830        25385.355     1.000
                                                     -0.545     0.000

   3   3p3/2 -3/2  -2  14      -2.01244084        -3598.682    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216260        -1213.430    -0.321
   3   3p1/2 -1/2   1   5      -2.07330736        -6307.132     0.321
   3   3p3/2  1/2  -2   3      -2.01188687         1186.184     0.345
   3   3p1/2  1/2   1   3      -2.07358389         6334.503    -0.345
   3   3p3/2  3/2  -2   3      -2.01161359         3598.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.274
                                      (S)             1.281
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000258

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253972     -2312158.986    -0.990
   4   1s1/2  1/2  -1   2    -430.20253363      2312159.091     0.990
                                                      0.105    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839895      -209107.142    -0.998
   4   2s1/2  1/2  -1   3     -48.04779533       209110.486     0.998
                                                      3.345    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294403       -35186.162    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278596       -11736.179    -0.332
   4   2p1/2 -1/2   1   5     -40.73622074       -61875.864     0.331
   4   2p3/2  1/2  -2   3     -40.10262798        11721.467     0.333
   4   2p1/2  1/2   1   3     -40.73637527        61890.003    -0.332
   4   2p3/2  3/2  -2   3     -40.10247007        35186.727     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48848463       -29939.491    -1.000
   4   3s1/2  1/2  -1   3      -4.48706397        29938.065     1.000
                                                     -1.426     0.000

   4   3p3/2 -3/2  -2  14      -2.38153249        -4284.267    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106623        -1450.331    -0.317
   4   3p1/2 -1/2   1   5      -2.45731607        -7539.358     0.317
   4   3p3/2  1/2  -2   3      -2.38060561         1406.886     0.349
   4   3p1/2  1/2   1   3      -2.45777874         7583.123    -0.349
   4   3p3/2  3/2  -2   3      -2.38015045         4283.946     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.014
                                      (S)             2.023
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000172

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524234      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524366       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173396       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173425        23352.232     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269468        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269472        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505256        -6011.265     0.333
   5   2p3/2  1/2  -2   6      -3.98269475         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505252         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269479         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999456     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999148      1761353.557     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295683      -154128.572    -0.999
   6   2s1/2  1/2  -1   2     -38.16294630       154128.614     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555919       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555599        -8615.438    -0.333
   6   2p1/2 -1/2   1   5     -31.71854071       -45066.788     0.332
   6   2p3/2  1/2  -2   3     -31.29555278         8615.110     0.333
   6   2p1/2  1/2   1   3     -31.71854388        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29554958        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336609       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333246        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935792        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934611         -992.458    -0.333
   6   3p1/2 -1/2   1   5      -1.70761696        -5202.143     0.332
   6   3p3/2  1/2  -2   3      -1.65933431          991.234     0.334
   6   3p1/2  1/2   1   3      -1.70762872         5203.358    -0.334
   6   3p3/2  3/2  -2   3      -1.65932252         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755890     -2023733.661    -0.991
   7   1s1/2  1/2  -1   2    -392.05755697      2023733.658     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01351826      -180158.365    -0.998
   7   2s1/2  1/2  -1   3     -43.01361315       180157.831     0.998
                                                     -0.533     0.000

   7   2p3/2 -3/2  -2   9     -35.61750974       -30276.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753431       -10090.790    -0.333
   7   2p1/2 -1/2   1   5     -36.13784777       -53014.377     0.332
   7   2p3/2  1/2  -2   3     -35.61755889        10093.186     0.333
   7   2p1/2  1/2   1   3     -36.13782373        53012.072    -0.332
   7   2p3/2  3/2  -2   2     -35.61758347        30275.917     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571310       -25417.302    -1.000
   7   3s1/2  1/2  -1   3      -3.95595604        25417.490     1.000
                                                      0.187    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672706        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680551        -1198.267    -0.337
   7   3p1/2 -1/2   1   5      -2.09846079        -6338.181     0.336
   7   3p3/2  1/2  -2   3      -2.03688416         1206.036     0.330
   7   3p1/2  1/2   1   3      -2.09838184         6330.366    -0.330
   7   3p3/2  3/2  -2   3      -2.03696302         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.347
                                      (S)            -0.349
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149259     -2312162.769    -0.990
   8   1s1/2  1/2  -1   2    -430.22150146      2312162.475     0.990
                                                     -0.293     0.000

   8   2s1/2 -1/2  -1   7     -48.06490241      -209115.480    -0.998
   8   2s1/2  1/2  -1   3     -48.06669755       209105.488     0.998
                                                     -9.992     0.000

   8   2p3/2 -3/2  -2   9     -40.11979821       -35187.720    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026629       -11707.205    -0.335
   8   2p1/2 -1/2   1   5     -40.75433115       -61904.600     0.334
   8   2p3/2  1/2  -2   3     -40.12073504        11750.855     0.331
   8   2p1/2  1/2   1   3     -40.75387277        61862.663    -0.330
   8   2p3/2  3/2  -2   3     -40.12120447        35186.032     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50154558       -29952.522    -1.000
   8   3s1/2  1/2  -1   3      -4.50575315        29956.874     1.000
                                                      4.352    -0.000

   8   3p3/2 -3/2  -2  14      -2.39383762        -4287.903    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515284        -1370.145    -0.379
   8   3p1/2 -1/2   1   5      -2.47340937        -7628.865     0.379
   8   3p3/2  1/2  -2   4      -2.39651403         1498.780     0.285
   8   3p1/2  1/2   1   4      -2.47204191         7499.245    -0.284
   8   3p3/2  3/2  -2   3      -2.39792637         4288.888     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.908
                                      (S)            -5.934
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000389


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261219
                  INT       -0.0341261219     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000537280
                  INT       -0.0000537280     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019497
                  INT        0.0000019497     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119349455
                  INT       -0.0119349455     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005066412
                  INT       -0.0005066412     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000241448
                  INT       -0.0000241448     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759264
                  INT        0.0100759264     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011703186
                  INT       -0.0011703186     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000190259
                  INT        0.0000190259     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369067
                  INT        0.0164369067     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010104230
                  INT       -0.0010104230     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037223
                  INT       -0.0000037223     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874045
                  INT       -0.0338874045     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000902006
                  INT       -0.0000902006     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004288
                  INT        0.0000004288     RAT   0.9999999998
 IT   6  charge   DNS       -0.0561917330
                  INT       -0.0561917330     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002994341
                  INT       -0.0002994341     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012994
                  INT        0.0000012994     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559489217
                  INT       -0.0559489217     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000960944
                  INT       -0.0000960944     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000287524
                  INT       -0.0000287524     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451860477
                  INT       -0.0451860477     RAT   1.0000000000
 IT   8  spin     DNS        0.0015218514
                  INT        0.0015218514     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001622524
                  INT       -0.0001622524     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013702
 <SCF>:     TOTDOSEF    27.2911614571  TOTDOSEFX   27.2911614571

 <CHRDNS>:  TOTNOS       9.0000013702  DQ           0.0000013702
 <CHRDNS>:  TOTDOS      27.2911614571  TOTDOSX     27.2911614571


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000137 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.70086967


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0082  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0129   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0246   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.43
 E_band         1.28608354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.80 s      0.39
  p    2.3170   0.6544   -0.0017  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2314  -0.0042   0.01266 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2299  -0.0044   0.01262 -0.00009    -0.82 v+c   -0.43
 E_band         2.23388082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.41 s      1.28
  p    2.1341   0.7211    0.0014  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0728  -0.0135   0.00360  0.00019     0.10 cor    1.27
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0682  -0.0140   0.00359  0.00019    -1.32 v+c   -0.04
 E_band         2.88150451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.83 s      2.02
  p    2.0652   0.7643    0.0027  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0679  -0.0208  -0.00236  0.00018     0.15 cor    2.01
  f    0.3357   0.0605    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0737  -0.0215  -0.00235  0.00017    -1.68 v+c    0.34
 E_band         3.50840808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.3041   1.5378    0.0079  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0080  -0.0006   0.00017 -0.00000     0.31 v+c    0.33
 E_band         1.25933860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6824   0.7343    0.0048  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0798  -0.0007  -0.00394  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0870  -0.0012  -0.00409  0.00001    -0.18 v+c   -0.11
 E_band         2.15476039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.14 s     -0.35
  p    1.6107   0.7912    0.0054  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1516   0.0039  -0.00570 -0.00015    -0.06 cor   -0.35
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1594   0.0035  -0.00585 -0.00015     0.09 v+c   -0.26
 E_band         2.79586762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.33 s     -5.93
  p    1.6032   0.8217    0.0049   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.3018   0.0604   0.01663 -0.00097    -0.63 cor   -5.91
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7521   6.1126    0.3093   0.0614   0.01648 -0.00098     2.69 v+c   -3.22
 E_band         3.44864711 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342739893076     
 <SCF>:   QEL    21.894354786327963     
 <SCF>:   QEL    22.985997743537055     
 <SCF>:   QEL    24.062956275215807     
 <SCF>:   QEL    13.017556102189801     
 <SCF>:   QEL    21.942437136484305     
 <SCF>:   QEL    23.032464846421679     
 <SCF>:   QEL    24.112561458539947     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455545

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.7063D-06     B =  1.1204D-05
     rms-error for type  2:  V =  9.9690D-06     B =  1.6036D-05
     rms-error for type  3:  V =  7.4938D-06     B =  6.0363D-05
     rms-error for type  4:  V =  3.0355D-06     B =  8.7459D-05
     rms-error for type  5:  V =  5.8104D-06     B =  1.1404D-05
     rms-error for type  6:  V =  1.1116D-05     B =  1.0333D-05
     rms-error for type  7:  V =  3.6138D-06     B =  4.5577D-05
     rms-error for type  8:  V =  2.0242D-05     B =  1.3828D-04
     iter. 172     average:  V =  2.0242D-05     B =  1.3828D-04

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 172 ERR 0.202E-04 0.138E-03 EF  0.70087 -0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455545    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415243     2     2    core     -
          Al     5  13   2  s  1/2      -6.771734     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221495     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065799     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754100
          Cr     8  24   2  p  3/2     -40.120500     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633634      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633112       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047984       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75047416        23336.121     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122051        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121827        -1181.421    -0.333
   1   2p1/2 -1/2   1   5      -3.99353603        -6004.594     0.333
   1   2p3/2  1/2  -2   2      -3.96121602         1181.009     0.333
   1   2p1/2  1/2   1   2      -3.99353827         6005.005    -0.333
   1   2p3/2  3/2  -2   2      -3.96121378         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635595     -1761355.703    -0.992
   2   1s1/2  1/2  -1   2    -355.61635345      1761355.717     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674825      -154129.875    -0.999
   2   2s1/2  1/2  -1   3     -38.12666439       154130.322     0.999
                                                      0.447    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961697       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959457        -8616.657    -0.333
   2   2p1/2 -1/2   1   5     -31.68257438       -45067.104     0.332
   2   2p3/2  1/2  -2   3     -31.25957217         8614.364     0.333
   2   2p1/2  1/2   1   3     -31.68259636        45069.321    -0.332
   2   2p3/2  3/2  -2   2     -31.25954977        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478761       -21218.309    -1.000
   2   3s1/2  1/2  -1   3      -3.36454195        21218.244     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.63301961        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293836         -992.781    -0.329
   2   3p1/2 -1/2   1   5      -1.68093794        -5181.627     0.329
   2   3p3/2  1/2  -2   3      -1.63285738          984.367     0.338
   2   3p1/2  1/2   1   3      -1.68101903         5190.056    -0.338
   2   3p3/2  3/2  -2   3      -1.63277667         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.392
                                      (S)             0.395
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000196

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701293     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.02700954      2023733.289     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247337      -180157.133    -0.998
   3   2s1/2  1/2  -1   3     -42.98214712       180158.919     0.998
                                                      1.786    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651221       -30275.975    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642635       -10096.231    -0.332
   3   2p1/2 -1/2   1   5     -36.10663424       -53009.492     0.331
   3   2p3/2  1/2  -2   3     -35.58634052        10087.859     0.333
   3   2p1/2  1/2   1   3     -36.10671830        53017.557    -0.332
   3   2p3/2  3/2  -2   3     -35.58625471        30276.277     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990534       -25385.902    -1.000
   3   3s1/2  1/2  -1   3      -3.92905620        25385.353     1.000
                                                     -0.548     0.000

   3   3p3/2 -3/2  -2  14      -2.01244298        -3598.682    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216332        -1213.502    -0.321
   3   3p1/2 -1/2   1   5      -2.07330673        -6307.060     0.321
   3   3p3/2  1/2  -2   3      -2.01188619         1186.117     0.345
   3   3p1/2  1/2   1   3      -2.07358467         6334.570    -0.345
   3   3p3/2  3/2  -2   3      -2.01161154         3598.553     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.280
                                      (S)             1.287
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000259

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253953     -2312158.985    -0.990
   4   1s1/2  1/2  -1   2    -430.20253341      2312159.091     0.990
                                                      0.105    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840086      -209107.130    -0.998
   4   2s1/2  1/2  -1   3     -48.04779325       209110.497     0.998
                                                      3.367    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294550       -35186.160    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278639       -11736.228    -0.332
   4   2p1/2 -1/2   1   5     -40.73622014       -61875.817     0.331
   4   2p3/2  1/2  -2   3     -40.10262736        11721.418     0.333
   4   2p1/2  1/2   1   3     -40.73637568        61890.049    -0.332
   4   2p3/2  3/2  -2   3     -40.10246841        35186.729     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48848935       -29939.496    -1.000
   4   3s1/2  1/2  -1   3      -4.48705933        29938.060     1.000
                                                     -1.436     0.000

   4   3p3/2 -3/2  -2  14      -2.38153709        -4284.268    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106771        -1450.481    -0.317
   4   3p1/2 -1/2   1   5      -2.45731467        -7539.206     0.317
   4   3p3/2  1/2  -2   3      -2.38060407         1406.750     0.349
   4   3p1/2  1/2   1   3      -2.45778038         7583.260    -0.349
   4   3p3/2  3/2  -2   3      -2.38014595         4283.945     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.027
                                      (S)             2.036
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000173

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524247      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524381       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173409       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173440        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269480        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269484        -1182.495    -0.333
   5   2p1/2 -1/2   1   6      -4.01505269        -6011.266     0.333
   5   2p3/2  1/2  -2   6      -3.98269489         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505265         6011.256    -0.333
   5   2p3/2  3/2  -2   2      -3.98269493         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999521     -1761353.544    -0.992
   6   1s1/2  1/2  -1   2    -355.64999211      1761353.558     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295703      -154128.573    -0.999
   6   2s1/2  1/2  -1   2     -38.16294662       154128.614     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555945       -25845.818    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555628        -8615.437    -0.333
   6   2p1/2 -1/2   1   5     -31.71854103       -45066.789     0.332
   6   2p3/2  1/2  -2   3     -31.29555310         8615.111     0.333
   6   2p1/2  1/2   1   3     -31.71854417        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29554993        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336601       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333271        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935784        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934614         -992.453    -0.333
   6   3p1/2 -1/2   1   5      -1.70761709        -5202.148     0.332
   6   3p3/2  1/2  -2   3      -1.65933444          991.240     0.334
   6   3p1/2  1/2   1   3      -1.70762874         5203.353    -0.334
   6   3p3/2  3/2  -2   3      -1.65932276         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755958     -2023733.662    -0.991
   7   1s1/2  1/2  -1   2    -392.05755765      2023733.658     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351788      -180158.369    -0.998
   7   2s1/2  1/2  -1   3     -43.01361419       180157.828     0.998
                                                     -0.541     0.000

   7   2p3/2 -3/2  -2   9     -35.61750955       -30276.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753450       -10090.771    -0.333
   7   2p1/2 -1/2   1   5     -36.13784833       -53014.395     0.332
   7   2p3/2  1/2  -2   3     -35.61755945        10093.204     0.333
   7   2p1/2  1/2   1   3     -36.13782392        53012.055    -0.332
   7   2p3/2  3/2  -2   2     -35.61758440        30275.916     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571132       -25417.301    -1.000
   7   3s1/2  1/2  -1   3      -3.95595795        25417.491     1.000
                                                      0.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672532        -3606.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680496        -1198.209    -0.337
   7   3p1/2 -1/2   1   5      -2.09846146        -6338.241     0.336
   7   3p3/2  1/2  -2   3      -2.03688482         1206.096     0.330
   7   3p1/2  1/2   1   3      -2.09838131         6330.306    -0.330
   7   3p3/2  3/2  -2   3      -2.03696488         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.353
                                      (S)            -0.355
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149052     -2312162.768    -0.990
   8   1s1/2  1/2  -1   2    -430.22149942      2312162.473     0.990
                                                     -0.294     0.000

   8   2s1/2 -1/2  -1   7     -48.06489864      -209115.492    -0.998
   8   2s1/2  1/2  -1   3     -48.06669925       209105.470     0.998
                                                    -10.022     0.000

   8   2p3/2 -3/2  -2   9     -40.11979491       -35187.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026441       -11707.139    -0.335
   8   2p1/2 -1/2   1   5     -40.75433069       -61904.663     0.334
   8   2p3/2  1/2  -2   3     -40.12073459        11750.921     0.331
   8   2p1/2  1/2   1   3     -40.75387091        61862.598    -0.330
   8   2p3/2  3/2  -2   3     -40.12120545        35186.029     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50153911       -29952.514    -1.000
   8   3s1/2  1/2  -1   3      -4.50575950        29956.879     1.000
                                                      4.365    -0.000

   8   3p3/2 -3/2  -2  14      -2.39383134        -4287.902    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515043        -1369.978    -0.379
   8   3p1/2 -1/2   1   5      -2.47341169        -7629.032     0.379
   8   3p3/2  1/2  -2   4      -2.39651576         1499.007     0.284
   8   3p1/2  1/2   1   4      -2.47204007         7499.017    -0.284
   8   3p3/2  3/2  -2   3      -2.39793255         4288.889     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.926
                                      (S)            -5.952
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000390


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341260931
                  INT       -0.0341260931     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000538695
                  INT       -0.0000538695     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019566
                  INT        0.0000019566     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119350400
                  INT       -0.0119350400     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005085474
                  INT       -0.0005085474     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000242012
                  INT       -0.0000242012     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759441
                  INT        0.0100759441     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011748786
                  INT       -0.0011748786     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000191189
                  INT        0.0000191189     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368957
                  INT        0.0164368957     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010140511
                  INT       -0.0010140511     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037644
                  INT       -0.0000037644     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873923
                  INT       -0.0338873923     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000905027
                  INT       -0.0000905027     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004339
                  INT        0.0000004339     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561916915
                  INT       -0.0561916915     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003002856
                  INT       -0.0003002856     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013201
                  INT        0.0000013201     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559488197
                  INT       -0.0559488197     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000955143
                  INT       -0.0000955143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000288930
                  INT       -0.0000288930     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451856606
                  INT       -0.0451856606     RAT   1.0000000000
 IT   8  spin     DNS        0.0015276914
                  INT        0.0015276914     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001627932
                  INT       -0.0001627932     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013859
 <SCF>:     TOTDOSEF    27.2911744618  TOTDOSEFX   27.2911744618

 <CHRDNS>:  TOTNOS       9.0000013859  DQ           0.0000013859
 <CHRDNS>:  TOTDOS      27.2911744618  TOTDOSX     27.2911744618


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000139 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.70086962


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0083  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0130   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0247   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.80 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2323  -0.0042   0.01271 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2308  -0.0045   0.01267 -0.00009    -0.82 v+c   -0.43
 E_band         2.23388065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.41 s      1.29
  p    2.1341   0.7211    0.0014  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0730  -0.0135   0.00361  0.00019     0.10 cor    1.28
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0684  -0.0141   0.00359  0.00019    -1.32 v+c   -0.04
 E_band         2.88150443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.84 s      2.04
  p    2.0652   0.7643    0.0027  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0683  -0.0209  -0.00238  0.00018     0.15 cor    2.03
  f    0.3357   0.0605    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0742  -0.0217  -0.00238  0.00017    -1.69 v+c    0.34
 E_band         3.50840777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.3041   1.5378    0.0079  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0081  -0.0006   0.00017 -0.00000     0.32 v+c    0.33
 E_band         1.25933845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6824   0.7343    0.0048  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0802  -0.0007  -0.00395  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0875  -0.0012  -0.00411  0.00001    -0.18 v+c   -0.11
 E_band         2.15476039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.14 s     -0.35
  p    1.6107   0.7912    0.0054  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1523   0.0040  -0.00572 -0.00015    -0.06 cor   -0.35
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1602   0.0036  -0.00587 -0.00015     0.09 v+c   -0.26
 E_band         2.79586748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.34 s     -5.95
  p    1.6032   0.8217    0.0050   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6441   4.6092    0.3029   0.0605   0.01667 -0.00098    -0.63 cor   -5.93
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7521   6.1126    0.3104   0.0616   0.01653 -0.00098     2.70 v+c   -3.23
 E_band         3.44864670 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0054           -0.00018
 E_band         4.87956679 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342530948187     
 <SCF>:   QEL    21.894354811308887     
 <SCF>:   QEL    22.985997918831242     
 <SCF>:   QEL    24.062956276660792     
 <SCF>:   QEL    13.017555949914094     
 <SCF>:   QEL    21.942437365119680     
 <SCF>:   QEL    23.032464841951491     
 <SCF>:   QEL    24.112561300271711     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455546

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  6.8825D-06     B =  1.0936D-05
     rms-error for type  2:  V =  8.1656D-06     B =  1.5221D-05
     rms-error for type  3:  V =  4.2320D-06     B =  5.9253D-05
     rms-error for type  4:  V =  2.4084D-06     B =  8.5740D-05
     rms-error for type  5:  V =  6.9033D-06     B =  1.1258D-05
     rms-error for type  6:  V =  8.4982D-06     B =  1.0611D-05
     rms-error for type  7:  V =  4.0904D-06     B =  4.3980D-05
     rms-error for type  8:  V =  1.7244D-05     B =  1.4010D-04
     iter. 173     average:  V =  1.7244D-05     B =  1.4010D-04

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 173 ERR 0.172E-04 0.140E-03 EF  0.70087 -0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455546    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616354     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393349     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057561     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221489     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065796     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754097
          Cr     8  24   2  p  3/2     -40.120497     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633663      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38633138       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048018       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047447        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122079        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121854        -1181.421    -0.333
   1   2p1/2 -1/2   1   5      -3.99353630        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96121630         1181.009     0.333
   1   2p1/2  1/2   1   2      -3.99353855         6005.005    -0.333
   1   2p3/2  3/2  -2   2      -3.96121405         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635511     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635259      1761355.716     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674834      -154129.873    -0.999
   2   2s1/2  1/2  -1   3     -38.12666397       154130.322     0.999
                                                      0.449    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961694       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959440        -8616.664    -0.333
   2   2p1/2 -1/2   1   5     -31.68257407       -45067.097     0.332
   2   2p3/2  1/2  -2   3     -31.25957187         8614.357     0.333
   2   2p1/2  1/2   1   3     -31.68259619        45069.327    -0.332
   2   2p3/2  3/2  -2   2     -31.25954933        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478854       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454137        21218.243     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.63302053        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293877         -992.807    -0.329
   2   3p1/2 -1/2   1   5      -1.68093786        -5181.601     0.329
   2   3p3/2  1/2  -2   3      -1.63285730          984.342     0.338
   2   3p1/2  1/2   1   3      -1.68101946         5190.081    -0.338
   2   3p3/2  3/2  -2   3      -1.63277610         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.395
                                      (S)             0.398
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000197

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701184     -2023733.239    -0.991
   3   1s1/2  1/2  -1   2    -392.02700843      2023733.288     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247435      -180157.124    -0.998
   3   2s1/2  1/2  -1   3     -42.98214548       180158.925     0.998
                                                      1.801    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651283       -30275.973    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642628       -10096.264    -0.332
   3   2p1/2 -1/2   1   5     -36.10663348       -53009.459     0.331
   3   2p3/2  1/2  -2   3     -35.58633976        10087.826     0.333
   3   2p1/2  1/2   1   3     -36.10671822        53017.589    -0.332
   3   2p3/2  3/2  -2   3     -35.58625326        30276.278     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990881       -25385.903    -1.000
   3   3s1/2  1/2  -1   3      -3.92905288        25385.350     1.000
                                                     -0.553     0.000

   3   3p3/2 -3/2  -2  14      -2.01244639        -3598.682    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216446        -1213.616    -0.321
   3   3p1/2 -1/2   1   5      -2.07330573        -6306.945     0.321
   3   3p3/2  1/2  -2   3      -2.01188512         1186.012     0.345
   3   3p1/2  1/2   1   3      -2.07358589         6334.676    -0.345
   3   3p3/2  3/2  -2   3      -2.01160829         3598.553     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.290
                                      (S)             1.297
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000261

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253900     -2312158.984    -0.990
   4   1s1/2  1/2  -1   2    -430.20253283      2312159.091     0.990
                                                      0.106    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840387      -209107.112    -0.998
   4   2s1/2  1/2  -1   3     -48.04778980       209110.515     0.998
                                                      3.403    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294779       -35186.157    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278699       -11736.306    -0.332
   4   2p1/2 -1/2   1   5     -40.73621907       -61875.741     0.331
   4   2p3/2  1/2  -2   3     -40.10262627        11721.340     0.333
   4   2p1/2  1/2   1   3     -40.73637626        61890.124    -0.332
   4   2p3/2  3/2  -2   3     -40.10246563        35186.731     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48849699       -29939.503    -1.000
   4   3s1/2  1/2  -1   3      -4.48705186        29938.051     1.000
                                                     -1.452     0.000

   4   3p3/2 -3/2  -2  14      -2.38154452        -4284.270    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107013        -1450.724    -0.317
   4   3p1/2 -1/2   1   5      -2.45731242        -7538.961     0.317
   4   3p3/2  1/2  -2   3      -2.38060160         1406.532     0.349
   4   3p1/2  1/2   1   3      -2.45778305         7583.480    -0.349
   4   3p3/2  3/2  -2   3      -2.38013871         4283.943     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.048
                                      (S)             2.057
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000175

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524314      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524452       345275.719     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173466       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173500        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269533        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269538        -1182.494    -0.333
   5   2p1/2 -1/2   1   6      -4.01505324        -6011.266     0.333
   5   2p3/2  1/2  -2   6      -3.98269543         1182.504     0.333
   5   2p1/2  1/2   1   3      -4.01505318         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269548         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999694     -1761353.546    -0.992
   6   1s1/2  1/2  -1   2    -355.64999382      1761353.560     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295761      -154128.575    -0.999
   6   2s1/2  1/2  -1   2     -38.16294733       154128.616     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556016       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555702        -8615.435    -0.333
   6   2p1/2 -1/2   1   5     -31.71854182       -45066.792     0.332
   6   2p3/2  1/2  -2   3     -31.29555388         8615.113     0.333
   6   2p1/2  1/2   1   3     -31.71854493        45067.107    -0.332
   6   2p3/2  3/2  -2   2     -31.29555074        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336594       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333303        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935779        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934621         -992.446    -0.333
   6   3p1/2 -1/2   1   5      -1.70761728        -5202.155     0.332
   6   3p3/2  1/2  -2   3      -1.65933464          991.246     0.334
   6   3p1/2  1/2   1   3      -1.70762882         5203.347    -0.334
   6   3p3/2  3/2  -2   3      -1.65932307         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756148     -2023733.664    -0.991
   7   1s1/2  1/2  -1   2    -392.05755953      2023733.660     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351763      -180158.378    -0.998
   7   2s1/2  1/2  -1   3     -43.01361623       180157.824     0.998
                                                     -0.554     0.000

   7   2p3/2 -3/2  -2   9     -35.61750967       -30276.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753521       -10090.743    -0.333
   7   2p1/2 -1/2   1   5     -36.13784964       -53014.423     0.332
   7   2p3/2  1/2  -2   3     -35.61756075        10093.233     0.333
   7   2p1/2  1/2   1   3     -36.13782465        53012.028    -0.332
   7   2p3/2  3/2  -2   2     -35.61758630        30275.916     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570851       -25417.299    -1.000
   7   3s1/2  1/2  -1   3      -3.95596103        25417.494     1.000
                                                      0.194    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672257        -3606.365    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680412        -1198.115    -0.337
   7   3p1/2 -1/2   1   5      -2.09846256        -6338.335     0.337
   7   3p3/2  1/2  -2   3      -2.03688589         1206.191     0.330
   7   3p1/2  1/2   1   3      -2.09838049         6330.210    -0.329
   7   3p3/2  3/2  -2   3      -2.03696788         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.361
                                      (S)            -0.363
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000044

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148481     -2312162.765    -0.990
   8   1s1/2  1/2  -1   2    -430.22149376      2312162.469     0.990
                                                     -0.296     0.000

   8   2s1/2 -1/2  -1   7     -48.06489090      -209115.513    -0.998
   8   2s1/2  1/2  -1   3     -48.06670113       209105.437     0.998
                                                    -10.076     0.000

   8   2p3/2 -3/2  -2   9     -40.11978787       -35187.725    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025988       -11707.022    -0.335
   8   2p1/2 -1/2   1   5     -40.75432862       -61904.772     0.334
   8   2p3/2  1/2  -2   3     -40.12073257        11751.039     0.331
   8   2p1/2  1/2   1   3     -40.75386639        61862.483    -0.330
   8   2p3/2  3/2  -2   3     -40.12120595        35186.023     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50152770       -29952.499    -1.000
   8   3s1/2  1/2  -1   3      -4.50577067        29956.886     1.000
                                                      4.388    -0.000

   8   3p3/2 -3/2  -2  14      -2.39382028        -4287.898    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514617        -1369.686    -0.380
   8   3p1/2 -1/2   1   5      -2.47341577        -7629.326     0.379
   8   3p3/2  1/2  -2   4      -2.39651879         1499.407     0.284
   8   3p1/2  1/2   1   4      -2.47203684         7498.613    -0.284
   8   3p3/2  3/2  -2   3      -2.39794344         4288.891     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.958
                                      (S)            -5.984
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000392


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341260641
                  INT       -0.0341260641     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000541330
                  INT       -0.0000541330     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019686
                  INT        0.0000019686     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119351272
                  INT       -0.0119351272     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005116944
                  INT       -0.0005116944     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000243148
                  INT       -0.0000243148     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759437
                  INT        0.0100759437     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011826114
                  INT       -0.0011826114     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000192703
                  INT        0.0000192703     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367991
                  INT        0.0164367991     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010203125
                  INT       -0.0010203125     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038309
                  INT       -0.0000038309     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873851
                  INT       -0.0338873851     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000910304
                  INT       -0.0000910304     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004420
                  INT        0.0000004420     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561916659
                  INT       -0.0561916659     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003018206
                  INT       -0.0003018206     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013517
                  INT        0.0000013517     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559487144
                  INT       -0.0559487144     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000947507
                  INT       -0.0000947507     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000291293
                  INT       -0.0000291293     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451850591
                  INT       -0.0451850591     RAT   1.0000000000
 IT   8  spin     DNS        0.0015375756
                  INT        0.0015375756     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001637341
                  INT       -0.0001637341     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000029137
 <SCF>:     TOTDOSEF    27.2911816466  TOTDOSEFX   27.2911816466

 <CHRDNS>:  TOTNOS       9.0000029137  DQ           0.0000029137
 <CHRDNS>:  TOTDOS      27.2911816466  TOTDOSX     27.2911816466


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000291 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.70086951


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0083  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0131   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0249   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.80 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4585   2.6102   -0.2339  -0.0042   0.01279 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2630   3.8944   -0.2323  -0.0045   0.01275 -0.00009    -0.82 v+c   -0.43
 E_band         2.23388050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.42 s      1.30
  p    2.1341   0.7211    0.0015  -0.0005   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9377   3.5947   -0.0734  -0.0136   0.00361  0.00019     0.10 cor    1.29
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0688  -0.0142   0.00360  0.00019    -1.33 v+c   -0.04
 E_band         2.88150401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.85 s      2.06
  p    2.0652   0.7643    0.0027  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0690  -0.0211  -0.00242  0.00018     0.16 cor    2.05
  f    0.3357   0.0605    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0749  -0.0219  -0.00242  0.00018    -1.70 v+c    0.35
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0082  -0.0006   0.00017 -0.00000     0.32 v+c    0.33
 E_band         1.25933820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0808  -0.0007  -0.00398  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0882  -0.0012  -0.00414  0.00001    -0.18 v+c   -0.11
 E_band         2.15476016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.15 s     -0.36
  p    1.6107   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1535   0.0040  -0.00576 -0.00015    -0.06 cor   -0.36
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1615   0.0036  -0.00592 -0.00015     0.10 v+c   -0.26
 E_band         2.79586716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.36 s     -5.98
  p    1.6032   0.8217    0.0050   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6441   4.6092    0.3048   0.0609   0.01676 -0.00098    -0.64 cor   -5.96
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7521   6.1126    0.3123   0.0619   0.01662 -0.00099     2.71 v+c   -3.24
 E_band         3.44864597 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956604 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342357715891     
 <SCF>:   QEL    21.894355224494991     
 <SCF>:   QEL    22.985997938286822     
 <SCF>:   QEL    24.062956257198181     
 <SCF>:   QEL    13.017555943443032     
 <SCF>:   QEL    21.942437550674526     
 <SCF>:   QEL    23.032464904392125     
 <SCF>:   QEL    24.112561129312706     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455546

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  5.4808D-06     B =  1.0280D-05
     rms-error for type  2:  V =  1.0550D-06     B =  1.4889D-05
     rms-error for type  3:  V =  2.0323D-06     B =  5.7974D-05
     rms-error for type  4:  V =  1.8898D-06     B =  8.3713D-05
     rms-error for type  5:  V =  6.5232D-06     B =  1.1449D-05
     rms-error for type  6:  V =  5.1564D-06     B =  1.1126D-05
     rms-error for type  7:  V =  3.0882D-06     B =  4.1285D-05
     rms-error for type  8:  V =  1.1355D-05     B =  1.4242D-04
     iter. 174     average:  V =  1.1355D-05     B =  1.4242D-04

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 174 ERR 0.114E-04 0.142E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455546    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015053
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649996     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057561     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221487     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065795     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754095
          Cr     8  24   2  p  3/2     -40.120495     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633673      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633148       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048032       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047460        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122092        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121867        -1181.422    -0.333
   1   2p1/2 -1/2   1   5      -3.99353642        -6004.593     0.333
   1   2p3/2  1/2  -2   2      -3.96121641         1181.008     0.333
   1   2p1/2  1/2   1   2      -3.99353867         6005.006    -0.333
   1   2p3/2  3/2  -2   2      -3.96121416         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635470     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635218      1761355.716     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674848      -154129.871    -0.999
   2   2s1/2  1/2  -1   3     -38.12666361       154130.323     0.999
                                                      0.452    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961700       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959433        -8616.670    -0.333
   2   2p1/2 -1/2   1   5     -31.68257387       -45067.090     0.332
   2   2p3/2  1/2  -2   3     -31.25957166         8614.350     0.333
   2   2p1/2  1/2   1   3     -31.68259611        45069.333    -0.332
   2   2p3/2  3/2  -2   2     -31.25954900        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478931       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454070        21218.243     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.63302128        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293906         -992.832    -0.329
   2   3p1/2 -1/2   1   5      -1.68093768        -5181.576     0.329
   2   3p3/2  1/2  -2   3      -1.63285711          984.318     0.338
   2   3p1/2  1/2   1   3      -1.68101975         5190.105    -0.338
   2   3p3/2  3/2  -2   3      -1.63277544         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.397
                                      (S)             0.400
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701134     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02700792      2023733.288     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247529      -180157.117    -0.998
   3   2s1/2  1/2  -1   3     -42.98214418       180158.931     0.998
                                                      1.813    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651350       -30275.972    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642636       -10096.293    -0.332
   3   2p1/2 -1/2   1   5     -36.10663298       -53009.431     0.331
   3   2p3/2  1/2  -2   3     -35.58633925        10087.797     0.333
   3   2p1/2  1/2   1   3     -36.10671829        53017.616    -0.332
   3   2p3/2  3/2  -2   3     -35.58625217        30276.279     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991173       -25385.905    -1.000
   3   3s1/2  1/2  -1   3      -3.92904997        25385.348     1.000
                                                     -0.557     0.000

   3   3p3/2 -3/2  -2  14      -2.01244924        -3598.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216539        -1213.713    -0.321
   3   3p1/2 -1/2   1   5      -2.07330482        -6306.847     0.321
   3   3p3/2  1/2  -2   3      -2.01188415         1185.922     0.345
   3   3p1/2  1/2   1   3      -2.07358689         6334.766    -0.345
   3   3p3/2  3/2  -2   3      -2.01160545         3598.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.299
                                      (S)             1.306
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000263

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253872     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253251      2312159.091     0.990
                                                      0.107    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840643      -209107.097    -0.998
   4   2s1/2  1/2  -1   3     -48.04778693       209110.530     0.998
                                                      3.433    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294975       -35186.154    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278753       -11736.372    -0.332
   4   2p1/2 -1/2   1   5     -40.73621821       -61875.677     0.331
   4   2p3/2  1/2  -2   3     -40.10262539        11721.274     0.333
   4   2p1/2  1/2   1   3     -40.73637679        61890.188    -0.332
   4   2p3/2  3/2  -2   3     -40.10246334        35186.734     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48850336       -29939.509    -1.000
   4   3s1/2  1/2  -1   3      -4.48704550        29938.044     1.000
                                                     -1.465     0.000

   4   3p3/2 -3/2  -2  14      -2.38155071        -4284.271    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107210        -1450.929    -0.317
   4   3p1/2 -1/2   1   5      -2.45731047        -7538.755     0.316
   4   3p3/2  1/2  -2   3      -2.38059945         1406.348     0.350
   4   3p1/2  1/2   1   3      -2.45778523         7583.665    -0.349
   4   3p3/2  3/2  -2   3      -2.38013254         4283.942     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.066
                                      (S)             2.075
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000176

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524341      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524481       345275.720     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173491       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173527        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269555        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269562        -1182.494    -0.333
   5   2p1/2 -1/2   1   6      -4.01505348        -6011.267     0.333
   5   2p3/2  1/2  -2   6      -3.98269568         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505342         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269574         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999762     -1761353.546    -0.992
   6   1s1/2  1/2  -1   2    -355.64999448      1761353.560     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295775      -154128.576    -0.999
   6   2s1/2  1/2  -1   2     -38.16294762       154128.617     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556037       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555726        -8615.433    -0.333
   6   2p1/2 -1/2   1   5     -31.71854210       -45066.794     0.332
   6   2p3/2  1/2  -2   3     -31.29555416         8615.115     0.333
   6   2p1/2  1/2   1   3     -31.71854518        45067.106    -0.332
   6   2p3/2  3/2  -2   2     -31.29555105        25845.825     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336577       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333324        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935762        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934617         -992.440    -0.333
   6   3p1/2 -1/2   1   5      -1.70761737        -5202.161     0.332
   6   3p3/2  1/2  -2   3      -1.65933472          991.253     0.334
   6   3p1/2  1/2   1   3      -1.70762877         5203.340    -0.334
   6   3p3/2  3/2  -2   3      -1.65932328         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756221     -2023733.664    -0.991
   7   1s1/2  1/2  -1   2    -392.05756025      2023733.660     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351697      -180158.384    -0.998
   7   2s1/2  1/2  -1   3     -43.01361749       180157.820     0.998
                                                     -0.564     0.000

   7   2p3/2 -3/2  -2   9     -35.61750927       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753531       -10090.718    -0.333
   7   2p1/2 -1/2   1   5     -36.13785024       -53014.447     0.332
   7   2p3/2  1/2  -2   3     -35.61756136        10093.258     0.333
   7   2p1/2  1/2   1   3     -36.13782476        53012.005    -0.332
   7   2p3/2  3/2  -2   2     -35.61758740        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570604       -25417.298    -1.000
   7   3s1/2  1/2  -1   3      -3.95596351        25417.496     1.000
                                                      0.198    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672016        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680332        -1198.036    -0.337
   7   3p1/2 -1/2   1   5      -2.09846338        -6338.414     0.337
   7   3p3/2  1/2  -2   3      -2.03688670         1206.272     0.330
   7   3p1/2  1/2   1   3      -2.09837969         6330.129    -0.329
   7   3p3/2  3/2  -2   3      -2.03697031         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.369
                                      (S)            -0.370
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148214     -2312162.764    -0.990
   8   1s1/2  1/2  -1   2    -430.22149114      2312162.466     0.990
                                                     -0.297     0.000

   8   2s1/2 -1/2  -1   7     -48.06488556      -209115.532    -0.998
   8   2s1/2  1/2  -1   3     -48.06670363       209105.412     0.998
                                                    -10.119     0.000

   8   2p3/2 -3/2  -2   9     -40.11978323       -35187.728    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025728       -11706.927    -0.335
   8   2p1/2 -1/2   1   5     -40.75432805       -61904.862     0.334
   8   2p3/2  1/2  -2   3     -40.12073202        11751.135     0.331
   8   2p1/2  1/2   1   3     -40.75386381        61862.389    -0.330
   8   2p3/2  3/2  -2   3     -40.12120745        35186.019     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151835       -29952.487    -1.000
   8   3s1/2  1/2  -1   3      -4.50577970        29956.894     1.000
                                                      4.406    -0.000

   8   3p3/2 -3/2  -2  14      -2.39381121        -4287.896    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514264        -1369.448    -0.380
   8   3p1/2 -1/2   1   5      -2.47341904        -7629.565     0.380
   8   3p3/2  1/2  -2   4      -2.39652119         1499.732     0.284
   8   3p1/2  1/2   1   4      -2.47203414         7498.284    -0.284
   8   3p3/2  3/2  -2   3      -2.39795224         4288.893     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.984
                                      (S)            -6.010
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000394


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259991
                  INT       -0.0341259991     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000543417
                  INT       -0.0000543417     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019784
                  INT        0.0000019784     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119353870
                  INT       -0.0119353870     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005143367
                  INT       -0.0005143367     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244014
                  INT       -0.0000244014     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759870
                  INT        0.0100759870     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011890026
                  INT       -0.0011890026     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000193978
                  INT        0.0000193978     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368921
                  INT        0.0164368921     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010254458
                  INT       -0.0010254458     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038875
                  INT       -0.0000038875     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873545
                  INT       -0.0338873545     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000914604
                  INT       -0.0000914604     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004489
                  INT        0.0000004489     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561915409
                  INT       -0.0561915409     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003030562
                  INT       -0.0003030562     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013792
                  INT        0.0000013792     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559484672
                  INT       -0.0559484672     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000940461
                  INT       -0.0000940461     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293243
                  INT       -0.0000293243     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451843881
                  INT       -0.0451843881     RAT   1.0000000000
 IT   8  spin     DNS        0.0015457549
                  INT        0.0015457549     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001645024
                  INT       -0.0001645024     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008080
 <SCF>:     TOTDOSEF    27.2912234299  TOTDOSEFX   27.2912234299

 <CHRDNS>:  TOTNOS       9.0000008080  DQ           0.0000008080
 <CHRDNS>:  TOTDOS      27.2912234299  TOTDOSX     27.2912234299


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000081 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70086948


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0084  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0250   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2351  -0.0042   0.01285 -0.00008    -0.00 cor    0.40
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2631   3.8944   -0.2335  -0.0045   0.01281 -0.00009    -0.83 v+c   -0.43
 E_band         2.23388025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.43 s      1.31
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0738  -0.0137   0.00362  0.00020     0.10 cor    1.30
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5436   4.9860   -0.0691  -0.0143   0.00361  0.00019    -1.34 v+c   -0.04
 E_band         2.88150404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.86 s      2.07
  p    2.0652   0.7643    0.0028  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0696  -0.0213  -0.00246  0.00018     0.16 cor    2.07
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0756  -0.0220  -0.00246  0.00018    -1.71 v+c    0.35
 E_band         3.50840694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0082  -0.0006   0.00018 -0.00000     0.32 v+c    0.33
 E_band         1.25933821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0814  -0.0007  -0.00401  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0887  -0.0012  -0.00416  0.00001    -0.18 v+c   -0.11
 E_band         2.15476013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.15 s     -0.37
  p    1.6107   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1545   0.0041  -0.00580 -0.00015    -0.06 cor   -0.37
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1625   0.0037  -0.00595 -0.00015     0.10 v+c   -0.27
 E_band         2.79586703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.38 s     -6.01
  p    1.6033   0.8217    0.0051   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3063   0.0612   0.01683 -0.00099    -0.64 cor   -5.98
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7520   6.1126    0.3139   0.0622   0.01669 -0.00099     2.73 v+c   -3.26
 E_band         3.44864553 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956583 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342426736819     
 <SCF>:   QEL    21.894355032349679     
 <SCF>:   QEL    22.985998120211359     
 <SCF>:   QEL    24.062956288048039     
 <SCF>:   QEL    13.017556152452199     
 <SCF>:   QEL    21.942437615326643     
 <SCF>:   QEL    23.032464745831366     
 <SCF>:   QEL    24.112560882716533     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.9535D-06     B =  9.9038D-06
     rms-error for type  2:  V =  2.8333D-06     B =  1.4094D-05
     rms-error for type  3:  V =  6.2945D-07     B =  5.6682D-05
     rms-error for type  4:  V =  1.5992D-06     B =  8.1601D-05
     rms-error for type  5:  V =  3.7396D-06     B =  1.1338D-05
     rms-error for type  6:  V =  3.2950D-06     B =  1.1556D-05
     rms-error for type  7:  V =  3.7668D-06     B =  3.9131D-05
     rms-error for type  8:  V =  8.6564D-06     B =  1.4475D-04
     iter. 175     average:  V =  8.6564D-06     B =  1.4475D-04

     execution time for last iteration        13.416 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 175 ERR 0.866E-05 0.145E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221484     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754094
          Cr     8  24   2  p  3/2     -40.120494     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633695      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633168       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048053       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047480        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122110        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121885        -1181.422    -0.333
   1   2p1/2 -1/2   1   5      -3.99353660        -6004.592     0.333
   1   2p3/2  1/2  -2   3      -3.96121659         1181.008     0.333
   1   2p1/2  1/2   1   2      -3.99353885         6005.006    -0.333
   1   2p3/2  3/2  -2   2      -3.96121434         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635431     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635179      1761355.715     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674848      -154129.870    -0.999
   2   2s1/2  1/2  -1   3     -38.12666341       154130.323     0.999
                                                      0.453    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961694       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959422        -8616.673    -0.333
   2   2p1/2 -1/2   1   5     -31.68257371       -45067.088     0.332
   2   2p3/2  1/2  -2   3     -31.25957150         8614.347     0.333
   2   2p1/2  1/2   1   3     -31.68259600        45069.336    -0.332
   2   2p3/2  3/2  -2   2     -31.25954879        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478964       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454046        21218.243     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.63302161        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293920         -992.842    -0.329
   2   3p1/2 -1/2   1   5      -1.68093763        -5181.566     0.329
   2   3p3/2  1/2  -2   3      -1.63285706          984.308     0.338
   2   3p1/2  1/2   1   3      -1.68101989         5190.115    -0.338
   2   3p3/2  3/2  -2   3      -1.63277521         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.398
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701085     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02700742      2023733.288     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247567      -180157.114    -0.998
   3   2s1/2  1/2  -1   3     -42.98214346       180158.933     0.998
                                                      1.819    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651372       -30275.971    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642630       -10096.307    -0.332
   3   2p1/2 -1/2   1   5     -36.10663263       -53009.417     0.331
   3   2p3/2  1/2  -2   3     -35.58633890        10087.783     0.333
   3   2p1/2  1/2   1   3     -36.10671822        53017.629    -0.332
   3   2p3/2  3/2  -2   3     -35.58625153        30276.279     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991316       -25385.906    -1.000
   3   3s1/2  1/2  -1   3      -3.92904855        25385.347     1.000
                                                     -0.559     0.000

   3   3p3/2 -3/2  -2  14      -2.01245065        -3598.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216584        -1213.761    -0.321
   3   3p1/2 -1/2   1   5      -2.07330438        -6306.799     0.321
   3   3p3/2  1/2  -2   3      -2.01188367         1185.878     0.345
   3   3p1/2  1/2   1   3      -2.07358738         6334.810    -0.345
   3   3p3/2  3/2  -2   3      -2.01160406         3598.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.303
                                      (S)             1.310
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000264

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253848     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253225      2312159.091     0.990
                                                      0.108    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840768      -209107.089    -0.998
   4   2s1/2  1/2  -1   3     -48.04778545       209110.537     0.998
                                                      3.448    -0.000

   4   2p3/2 -3/2  -2   9     -40.10295069       -35186.153    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278776       -11736.406    -0.332
   4   2p1/2 -1/2   1   5     -40.73621774       -61875.645     0.331
   4   2p3/2  1/2  -2   3     -40.10262491        11721.241     0.333
   4   2p1/2  1/2   1   3     -40.73637701        61890.219    -0.332
   4   2p3/2  3/2  -2   3     -40.10246214        35186.735     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48850655       -29939.512    -1.000
   4   3s1/2  1/2  -1   3      -4.48704232        29938.040     1.000
                                                     -1.472     0.000

   4   3p3/2 -3/2  -2  14      -2.38155382        -4284.272    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107310        -1451.032    -0.317
   4   3p1/2 -1/2   1   5      -2.45730949        -7538.651     0.316
   4   3p3/2  1/2  -2   3      -2.38059838         1406.256     0.350
   4   3p1/2  1/2   1   3      -2.45778633         7583.758    -0.349
   4   3p3/2  3/2  -2   3      -2.38012946         4283.941     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.074
                                      (S)             2.084
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000177

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524375      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524516       345275.720     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173518       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173555        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269581        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269587        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505375        -6011.268     0.333
   5   2p3/2  1/2  -2   6      -3.98269594         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505368         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269600         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999829     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999514      1761353.561     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295794      -154128.577    -0.999
   6   2s1/2  1/2  -1   2     -38.16294784       154128.617     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556062       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555752        -8615.433    -0.333
   6   2p1/2 -1/2   1   5     -31.71854237       -45066.795     0.332
   6   2p3/2  1/2  -2   3     -31.29555442         8615.115     0.333
   6   2p1/2  1/2   1   3     -31.71854544        45067.106    -0.332
   6   2p3/2  3/2  -2   2     -31.29555132        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336572       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333330        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935759        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934617         -992.438    -0.333
   6   3p1/2 -1/2   1   5      -1.70761740        -5202.163     0.332
   6   3p3/2  1/2  -2   3      -1.65933475          991.254     0.334
   6   3p1/2  1/2   1   3      -1.70762877         5203.338    -0.334
   6   3p3/2  3/2  -2   3      -1.65932334         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756295     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05756099      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351683      -180158.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01361829       180157.818     0.998
                                                     -0.570     0.000

   7   2p3/2 -3/2  -2   9     -35.61750928       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753557       -10090.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13785074       -53014.459     0.332
   7   2p3/2  1/2  -2   3     -35.61756186        10093.270     0.333
   7   2p1/2  1/2   1   3     -36.13782503        53011.994    -0.332
   7   2p3/2  3/2  -2   2     -35.61758815        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570485       -25417.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95596475        25417.497     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671900        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680294        -1197.998    -0.337
   7   3p1/2 -1/2   1   5      -2.09846381        -6338.452     0.337
   7   3p3/2  1/2  -2   3      -2.03688711         1206.311     0.330
   7   3p1/2  1/2   1   3      -2.09837933         6330.090    -0.329
   7   3p3/2  3/2  -2   3      -2.03697151         3606.415     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.372
                                      (S)            -0.374
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147971     -2312162.762    -0.990
   8   1s1/2  1/2  -1   2    -430.22148872      2312162.464     0.990
                                                     -0.298     0.000

   8   2s1/2 -1/2  -1   7     -48.06488200      -209115.541    -0.998
   8   2s1/2  1/2  -1   3     -48.06670455       209105.397     0.998
                                                    -10.144     0.000

   8   2p3/2 -3/2  -2   9     -40.11978002       -35187.730    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025524       -11706.873    -0.335
   8   2p1/2 -1/2   1   5     -40.75432716       -61904.913     0.334
   8   2p3/2  1/2  -2   3     -40.12073115        11751.189     0.331
   8   2p1/2  1/2   1   3     -40.75386178        61862.336    -0.330
   8   2p3/2  3/2  -2   3     -40.12120776        35186.016     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151300       -29952.480    -1.000
   8   3s1/2  1/2  -1   3      -4.50578487        29956.897     1.000
                                                      4.417    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380603        -4287.894    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514063        -1369.312    -0.380
   8   3p1/2 -1/2   1   5      -2.47342091        -7629.702     0.380
   8   3p3/2  1/2  -2   4      -2.39652257         1499.919     0.284
   8   3p1/2  1/2   1   4      -2.47203260         7498.096    -0.284
   8   3p3/2  3/2  -2   3      -2.39795728         4288.893     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.999
                                      (S)            -6.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259781
                  INT       -0.0341259781     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544699
                  INT       -0.0000544699     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019839
                  INT        0.0000019839     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119354773
                  INT       -0.0119354773     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005157201
                  INT       -0.0005157201     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244595
                  INT       -0.0000244595     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759895
                  INT        0.0100759895     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011924663
                  INT       -0.0011924663     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000194629
                  INT        0.0000194629     RAT   1.0000000000
 IT   4  charge   DNS        0.0164368864
                  INT        0.0164368864     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010282972
                  INT       -0.0010282972     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039147
                  INT       -0.0000039147     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873471
                  INT       -0.0338873471     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000917034
                  INT       -0.0000917034     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004522
                  INT        0.0000004522     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561915059
                  INT       -0.0561915059     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003037847
                  INT       -0.0003037847     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013918
                  INT        0.0000013918     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559483815
                  INT       -0.0559483815     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000938095
                  INT       -0.0000938095     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000294283
                  INT       -0.0000294283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451840673
                  INT       -0.0451840673     RAT   1.0000000000
 IT   8  spin     DNS        0.0015501779
                  INT        0.0015501779     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001649345
                  INT       -0.0001649345     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007382
 <SCF>:     TOTDOSEF    27.2912354043  TOTDOSEFX   27.2912354043

 <CHRDNS>:  TOTNOS       9.0000007382  DQ           0.0000007382
 <CHRDNS>:  TOTDOS      27.2912354043  TOTDOSX     27.2912354043


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000074 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70086945


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0084  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00005  0.00000   -0.00
 sum   3.1740   2.9603    0.0251   0.0000  -0.00021 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2358  -0.0042   0.01289 -0.00008    -0.00 cor    0.40
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2632   3.8944   -0.2342  -0.0045   0.01284 -0.00009    -0.83 v+c   -0.43
 E_band         2.23388018 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.43 s      1.31
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0740  -0.0138   0.00362  0.00020     0.10 cor    1.30
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5437   4.9860   -0.0692  -0.0143   0.00361  0.00019    -1.34 v+c   -0.04
 E_band         2.88150391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.87 s      2.08
  p    2.0652   0.7643    0.0028  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0699  -0.0214  -0.00248  0.00018     0.16 cor    2.07
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0759  -0.0221  -0.00248  0.00018    -1.72 v+c    0.36
 E_band         3.50840673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0083  -0.0006   0.00018 -0.00000     0.32 v+c    0.33
 E_band         1.25933818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0816  -0.0007  -0.00402  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0890  -0.0012  -0.00418  0.00001    -0.18 v+c   -0.11
 E_band         2.15475999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.16 s     -0.37
  p    1.6107   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1551   0.0041  -0.00581 -0.00015    -0.06 cor   -0.37
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1631   0.0037  -0.00597 -0.00015     0.10 v+c   -0.27
 E_band         2.79586696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.39 s     -6.02
  p    1.6033   0.8217    0.0051   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3071   0.0613   0.01687 -0.00099    -0.64 cor   -6.00
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7520   6.1126    0.3148   0.0624   0.01673 -0.00099     2.73 v+c   -3.27
 E_band         3.44864528 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342545637925     
 <SCF>:   QEL    21.894355099102700     
 <SCF>:   QEL    22.985998080486162     
 <SCF>:   QEL    24.062956209825668     
 <SCF>:   QEL    13.017556294386063     
 <SCF>:   QEL    21.942437549978230     
 <SCF>:   QEL    23.032464783644574     
 <SCF>:   QEL    24.112560813621666     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.8310D-06     B =  9.5998D-06
     rms-error for type  2:  V =  1.6688D-06     B =  1.4299D-05
     rms-error for type  3:  V =  6.3590D-07     B =  5.6368D-05
     rms-error for type  4:  V =  9.7188D-07     B =  8.0997D-05
     rms-error for type  5:  V =  2.6511D-06     B =  1.1528D-05
     rms-error for type  6:  V =  2.8686D-06     B =  1.1778D-05
     rms-error for type  7:  V =  2.5647D-06     B =  3.8001D-05
     rms-error for type  8:  V =  6.6789D-06     B =  1.4555D-04
     iter. 176     average:  V =  6.6789D-06     B =  1.4555D-04

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 176 ERR 0.668E-05 0.146E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221484     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754094
          Cr     8  24   2  p  3/2     -40.120494     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633696      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633170       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048054       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047481        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122112        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121886        -1181.422    -0.333
   1   2p1/2 -1/2   1   5      -3.99353661        -6004.592     0.333
   1   2p3/2  1/2  -2   3      -3.96121660         1181.008     0.333
   1   2p1/2  1/2   1   2      -3.99353887         6005.006    -0.333
   1   2p3/2  3/2  -2   2      -3.96121435         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635428     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635176      1761355.715     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674849      -154129.870    -0.999
   2   2s1/2  1/2  -1   3     -38.12666338       154130.323     0.999
                                                      0.453    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961695       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959422        -8616.674    -0.333
   2   2p1/2 -1/2   1   5     -31.68257369       -45067.087     0.332
   2   2p3/2  1/2  -2   3     -31.25957149         8614.347     0.333
   2   2p1/2  1/2   1   3     -31.68259599        45069.336    -0.332
   2   2p3/2  3/2  -2   2     -31.25954876        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478971       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454040        21218.242     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.63302168        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293922         -992.844    -0.329
   2   3p1/2 -1/2   1   5      -1.68093762        -5181.564     0.329
   2   3p3/2  1/2  -2   3      -1.63285704          984.306     0.338
   2   3p1/2  1/2   1   3      -1.68101991         5190.117    -0.338
   2   3p3/2  3/2  -2   3      -1.63277515         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.398
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701081     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02700738      2023733.288     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247577      -180157.113    -0.998
   3   2s1/2  1/2  -1   3     -42.98214334       180158.934     0.998
                                                      1.820    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651379       -30275.971    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642631       -10096.309    -0.332
   3   2p1/2 -1/2   1   5     -36.10663258       -53009.415     0.331
   3   2p3/2  1/2  -2   3     -35.58633885        10087.780     0.333
   3   2p1/2  1/2   1   3     -36.10671823        53017.632    -0.332
   3   2p3/2  3/2  -2   3     -35.58625143        30276.279     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991344       -25385.906    -1.000
   3   3s1/2  1/2  -1   3      -3.92904826        25385.347     1.000
                                                     -0.559     0.000

   3   3p3/2 -3/2  -2  14      -2.01245092        -3598.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216593        -1213.771    -0.321
   3   3p1/2 -1/2   1   5      -2.07330429        -6306.790     0.321
   3   3p3/2  1/2  -2   3      -2.01188357         1185.869     0.345
   3   3p1/2  1/2   1   3      -2.07358747         6334.819    -0.345
   3   3p3/2  3/2  -2   3      -2.01160378         3598.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.304
                                      (S)             1.311
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000264

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253846     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253222      2312159.091     0.990
                                                      0.108    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840793      -209107.088    -0.998
   4   2s1/2  1/2  -1   3     -48.04778518       209110.539     0.998
                                                      3.451    -0.000

   4   2p3/2 -3/2  -2   9     -40.10295088       -35186.153    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278782       -11736.412    -0.332
   4   2p1/2 -1/2   1   5     -40.73621766       -61875.639     0.331
   4   2p3/2  1/2  -2   3     -40.10262483        11721.235     0.333
   4   2p1/2  1/2   1   3     -40.73637707        61890.225    -0.332
   4   2p3/2  3/2  -2   3     -40.10246192        35186.735     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48850717       -29939.512    -1.000
   4   3s1/2  1/2  -1   3      -4.48704170        29938.039     1.000
                                                     -1.473     0.000

   4   3p3/2 -3/2  -2  14      -2.38155442        -4284.272    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107329        -1451.051    -0.317
   4   3p1/2 -1/2   1   5      -2.45730930        -7538.631     0.316
   4   3p3/2  1/2  -2   3      -2.38059817         1406.238     0.350
   4   3p1/2  1/2   1   3      -2.45778654         7583.776    -0.349
   4   3p3/2  3/2  -2   3      -2.38012886         4283.941     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.076
                                      (S)             2.086
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000177

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524377      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524518       345275.720     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173520       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173557        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269582        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269589        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505376        -6011.268     0.333
   5   2p3/2  1/2  -2   6      -3.98269595         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505369         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269602         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999834     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999519      1761353.561     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295795      -154128.578    -0.999
   6   2s1/2  1/2  -1   2     -38.16294786       154128.617     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556063       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555754        -8615.433    -0.333
   6   2p1/2 -1/2   1   5     -31.71854239       -45066.795     0.332
   6   2p3/2  1/2  -2   3     -31.29555444         8615.115     0.333
   6   2p1/2  1/2   1   3     -31.71854545        45067.106    -0.332
   6   2p3/2  3/2  -2   2     -31.29555134        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336571       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333331        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935758        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934616         -992.438    -0.333
   6   3p1/2 -1/2   1   5      -1.70761740        -5202.163     0.332
   6   3p3/2  1/2  -2   3      -1.65933475          991.255     0.334
   6   3p1/2  1/2   1   3      -1.70762877         5203.338    -0.334
   6   3p3/2  3/2  -2   3      -1.65932335         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756300     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05756103      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351676      -180158.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01361840       180157.818     0.998
                                                     -0.571     0.000

   7   2p3/2 -3/2  -2   9     -35.61750923       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753556       -10090.704    -0.333
   7   2p1/2 -1/2   1   5     -36.13785079       -53014.461     0.332
   7   2p3/2  1/2  -2   3     -35.61756190        10093.272     0.333
   7   2p1/2  1/2   1   3     -36.13782502        53011.992    -0.332
   7   2p3/2  3/2  -2   2     -35.61758824        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570461       -25417.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95596498        25417.497     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671877        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680286        -1197.991    -0.337
   7   3p1/2 -1/2   1   5      -2.09846388        -6338.460     0.337
   7   3p3/2  1/2  -2   3      -2.03688718         1206.319     0.330
   7   3p1/2  1/2   1   3      -2.09837925         6330.082    -0.329
   7   3p3/2  3/2  -2   3      -2.03697174         3606.415     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.373
                                      (S)            -0.375
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147951     -2312162.762    -0.990
   8   1s1/2  1/2  -1   2    -430.22148853      2312162.464     0.990
                                                     -0.298     0.000

   8   2s1/2 -1/2  -1   7     -48.06488148      -209115.543    -0.998
   8   2s1/2  1/2  -1   3     -48.06670485       209105.395     0.998
                                                    -10.149     0.000

   8   2p3/2 -3/2  -2   9     -40.11977958       -35187.730    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025501       -11706.863    -0.335
   8   2p1/2 -1/2   1   5     -40.75432714       -61904.922     0.334
   8   2p3/2  1/2  -2   3     -40.12073113        11751.199     0.331
   8   2p1/2  1/2   1   3     -40.75386155        61862.326    -0.330
   8   2p3/2  3/2  -2   3     -40.12120795        35186.016     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151202       -29952.479    -1.000
   8   3s1/2  1/2  -1   3      -4.50578581        29956.898     1.000
                                                      4.419    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380508        -4287.894    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514026        -1369.287    -0.380
   8   3p1/2 -1/2   1   5      -2.47342125        -7629.727     0.380
   8   3p3/2  1/2  -2   4      -2.39652282         1499.953     0.284
   8   3p1/2  1/2   1   4      -2.47203232         7498.061    -0.284
   8   3p3/2  3/2  -2   3      -2.39795820         4288.894     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.001
                                      (S)            -6.028
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259650
                  INT       -0.0341259650     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544926
                  INT       -0.0000544926     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019849
                  INT        0.0000019849     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119355295
                  INT       -0.0119355295     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005159836
                  INT       -0.0005159836     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244693
                  INT       -0.0000244693     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759985
                  INT        0.0100759985     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011931137
                  INT       -0.0011931137     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000194754
                  INT        0.0000194754     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369201
                  INT        0.0164369201     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010288242
                  INT       -0.0010288242     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039201
                  INT       -0.0000039201     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873401
                  INT       -0.0338873401     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000917479
                  INT       -0.0000917479     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004528
                  INT        0.0000004528     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561914777
                  INT       -0.0561914777     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003039161
                  INT       -0.0003039161     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013943
                  INT        0.0000013943     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559483324
                  INT       -0.0559483324     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000937543
                  INT       -0.0000937543     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000294477
                  INT       -0.0000294477     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451839709
                  INT       -0.0451839709     RAT   1.0000000000
 IT   8  spin     DNS        0.0015510055
                  INT        0.0015510055     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001650138
                  INT       -0.0001650138     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000518
 <SCF>:     TOTDOSEF    27.2912452847  TOTDOSEFX   27.2912452847

 <CHRDNS>:  TOTNOS       9.0000000518  DQ           0.0000000518
 <CHRDNS>:  TOTDOS      27.2912452847  TOTDOSX     27.2912452847


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086945


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0084  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00005  0.00000   -0.00
 sum   3.1740   2.9603    0.0251   0.0000  -0.00021 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2360  -0.0042   0.01289 -0.00008    -0.00 cor    0.40
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2632   3.8944   -0.2343  -0.0045   0.01285 -0.00009    -0.83 v+c   -0.43
 E_band         2.23388014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.44 s      1.31
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0740  -0.0138   0.00363  0.00020     0.10 cor    1.30
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5437   4.9860   -0.0693  -0.0143   0.00361  0.00019    -1.34 v+c   -0.04
 E_band         2.88150391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.87 s      2.09
  p    2.0652   0.7643    0.0028  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0699  -0.0214  -0.00248  0.00018     0.16 cor    2.08
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0759  -0.0221  -0.00248  0.00018    -1.72 v+c    0.36
 E_band         3.50840673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0083  -0.0006   0.00018 -0.00000     0.32 v+c    0.33
 E_band         1.25933818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0817  -0.0007  -0.00402  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0891  -0.0012  -0.00418  0.00001    -0.18 v+c   -0.11
 E_band         2.15475999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.16 s     -0.37
  p    1.6108   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1552   0.0041  -0.00582 -0.00016    -0.06 cor   -0.37
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1632   0.0037  -0.00597 -0.00015     0.10 v+c   -0.27
 E_band         2.79586695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.39 s     -6.03
  p    1.6033   0.8217    0.0051   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3073   0.0613   0.01688 -0.00099    -0.64 cor   -6.00
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7520   6.1126    0.3150   0.0624   0.01674 -0.00099     2.73 v+c   -3.27
 E_band         3.44864524 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956559 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342562079258     
 <SCF>:   QEL    21.894355055781954     
 <SCF>:   QEL    22.985998076921156     
 <SCF>:   QEL    24.062956232264767     
 <SCF>:   QEL    13.017556303298161     
 <SCF>:   QEL    21.942437548572688     
 <SCF>:   QEL    23.032464764547072     
 <SCF>:   QEL    24.112560791466262     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  3.7545D-06     B =  9.5632D-06
     rms-error for type  2:  V =  2.1729D-06     B =  1.4264D-05
     rms-error for type  3:  V =  7.1197D-07     B =  5.6274D-05
     rms-error for type  4:  V =  9.3768D-07     B =  8.0823D-05
     rms-error for type  5:  V =  2.6512D-06     B =  1.1528D-05
     rms-error for type  6:  V =  2.7378D-06     B =  1.1818D-05
     rms-error for type  7:  V =  2.6219D-06     B =  3.7798D-05
     rms-error for type  8:  V =  6.5005D-06     B =  1.4576D-04
     iter. 177     average:  V =  6.5005D-06     B =  1.4576D-04

     execution time for last iteration        13.426 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 177 ERR 0.650E-05 0.146E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982310     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659340     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221484     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754094
          Cr     8  24   2  p  3/2     -40.120494     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633690      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633163       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048050       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047478        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122108        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121883        -1181.422    -0.333
   1   2p1/2 -1/2   1   5      -3.99353658        -6004.592     0.333
   1   2p3/2  1/2  -2   3      -3.96121657         1181.008     0.333
   1   2p1/2  1/2   1   2      -3.99353883         6005.006    -0.333
   1   2p3/2  3/2  -2   2      -3.96121432         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635427     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635175      1761355.715     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674847      -154129.870    -0.999
   2   2s1/2  1/2  -1   3     -38.12666337       154130.323     0.999
                                                      0.453    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961693       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959420        -8616.673    -0.333
   2   2p1/2 -1/2   1   5     -31.68257367       -45067.087     0.332
   2   2p3/2  1/2  -2   3     -31.25957147         8614.347     0.333
   2   2p1/2  1/2   1   3     -31.68259597        45069.336    -0.332
   2   2p3/2  3/2  -2   2     -31.25954874        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478969       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454039        21218.242     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.63302166        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293920         -992.844    -0.329
   2   3p1/2 -1/2   1   5      -1.68093760        -5181.564     0.329
   2   3p3/2  1/2  -2   3      -1.63285703          984.306     0.338
   2   3p1/2  1/2   1   3      -1.68101989         5190.117    -0.338
   2   3p3/2  3/2  -2   3      -1.63277514         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.398
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701080     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02700738      2023733.288     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247569      -180157.114    -0.998
   3   2s1/2  1/2  -1   3     -42.98214340       180158.933     0.998
                                                      1.820    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651373       -30275.971    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642628       -10096.308    -0.332
   3   2p1/2 -1/2   1   5     -36.10663259       -53009.416     0.331
   3   2p3/2  1/2  -2   3     -35.58633886        10087.782     0.333
   3   2p1/2  1/2   1   3     -36.10671821        53017.630    -0.332
   3   2p3/2  3/2  -2   3     -35.58625147        30276.279     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991327       -25385.906    -1.000
   3   3s1/2  1/2  -1   3      -3.92904844        25385.347     1.000
                                                     -0.559     0.000

   3   3p3/2 -3/2  -2  14      -2.01245075        -3598.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216587        -1213.765    -0.321
   3   3p1/2 -1/2   1   5      -2.07330434        -6306.796     0.321
   3   3p3/2  1/2  -2   3      -2.01188363         1185.874     0.345
   3   3p1/2  1/2   1   3      -2.07358741         6334.814    -0.345
   3   3p3/2  3/2  -2   3      -2.01160395         3598.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.303
                                      (S)             1.311
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000264

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253846     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253222      2312159.091     0.990
                                                      0.108    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840776      -209107.089    -0.998
   4   2s1/2  1/2  -1   3     -48.04778535       209110.538     0.998
                                                      3.449    -0.000

   4   2p3/2 -3/2  -2   9     -40.10295075       -35186.153    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278777       -11736.408    -0.332
   4   2p1/2 -1/2   1   5     -40.73621770       -61875.643     0.331
   4   2p3/2  1/2  -2   3     -40.10262487        11721.239     0.333
   4   2p1/2  1/2   1   3     -40.73637702        61890.221    -0.332
   4   2p3/2  3/2  -2   3     -40.10246206        35186.735     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48850678       -29939.512    -1.000
   4   3s1/2  1/2  -1   3      -4.48704211        29938.039     1.000
                                                     -1.473     0.000

   4   3p3/2 -3/2  -2  14      -2.38155404        -4284.272    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107317        -1451.039    -0.317
   4   3p1/2 -1/2   1   5      -2.45730943        -7538.644     0.316
   4   3p3/2  1/2  -2   3      -2.38059832         1406.249     0.350
   4   3p1/2  1/2   1   3      -2.45778641         7583.764    -0.349
   4   3p3/2  3/2  -2   3      -2.38012925         4283.941     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.075
                                      (S)             2.084
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000177

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524373      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524514       345275.720     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173519       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173556        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269581        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269588        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505375        -6011.268     0.333
   5   2p3/2  1/2  -2   6      -3.98269594         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505368         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269601         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999832     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999517      1761353.561     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295794      -154128.578    -0.999
   6   2s1/2  1/2  -1   2     -38.16294787       154128.617     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556062       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555753        -8615.433    -0.333
   6   2p1/2 -1/2   1   5     -31.71854239       -45066.795     0.332
   6   2p3/2  1/2  -2   3     -31.29555444         8615.116     0.333
   6   2p1/2  1/2   1   3     -31.71854545        45067.106    -0.332
   6   2p3/2  3/2  -2   2     -31.29555135        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336569       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333335        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935756        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934616         -992.437    -0.333
   6   3p1/2 -1/2   1   5      -1.70761741        -5202.164     0.332
   6   3p3/2  1/2  -2   3      -1.65933477          991.256     0.334
   6   3p1/2  1/2   1   3      -1.70762877         5203.337    -0.334
   6   3p3/2  3/2  -2   3      -1.65932338         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756300     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05756104      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351680      -180158.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01361835       180157.818     0.998
                                                     -0.570     0.000

   7   2p3/2 -3/2  -2   9     -35.61750926       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753558       -10090.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13785078       -53014.460     0.332
   7   2p3/2  1/2  -2   3     -35.61756189        10093.271     0.333
   7   2p1/2  1/2   1   3     -36.13782504        53011.993    -0.332
   7   2p3/2  3/2  -2   2     -35.61758821        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570473       -25417.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95596487        25417.497     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671889        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680290        -1197.994    -0.337
   7   3p1/2 -1/2   1   5      -2.09846385        -6338.456     0.337
   7   3p3/2  1/2  -2   3      -2.03688715         1206.315     0.330
   7   3p1/2  1/2   1   3      -2.09837929         6330.086    -0.329
   7   3p3/2  3/2  -2   3      -2.03697163         3606.415     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.372
                                      (S)            -0.374
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147949     -2312162.762    -0.990
   8   1s1/2  1/2  -1   2    -430.22148851      2312162.464     0.990
                                                     -0.298     0.000

   8   2s1/2 -1/2  -1   7     -48.06488200      -209115.541    -0.998
   8   2s1/2  1/2  -1   3     -48.06670438       209105.397     0.998
                                                    -10.143     0.000

   8   2p3/2 -3/2  -2   9     -40.11978000       -35187.729    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025516       -11706.875    -0.335
   8   2p1/2 -1/2   1   5     -40.75432704       -61904.910     0.334
   8   2p3/2  1/2  -2   3     -40.12073103        11751.187     0.331
   8   2p1/2  1/2   1   3     -40.75386170        61862.337    -0.330
   8   2p3/2  3/2  -2   3     -40.12120759        35186.016     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151320       -29952.480    -1.000
   8   3s1/2  1/2  -1   3      -4.50578466        29956.897     1.000
                                                      4.417    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380622        -4287.894    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514070        -1369.317    -0.380
   8   3p1/2 -1/2   1   5      -2.47342083        -7629.696     0.380
   8   3p3/2  1/2  -2   4      -2.39652251         1499.912     0.284
   8   3p1/2  1/2   1   4      -2.47203266         7498.103    -0.284
   8   3p3/2  3/2  -2   3      -2.39795708         4288.893     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.998
                                      (S)            -6.024
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259680
                  INT       -0.0341259680     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544597
                  INT       -0.0000544597     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019837
                  INT        0.0000019837     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119355169
                  INT       -0.0119355169     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005157462
                  INT       -0.0005157462     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244523
                  INT       -0.0000244523     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760005
                  INT        0.0100760005     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011924759
                  INT       -0.0011924759     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000194660
                  INT        0.0000194660     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369231
                  INT        0.0164369231     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010282560
                  INT       -0.0010282560     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039175
                  INT       -0.0000039175     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873409
                  INT       -0.0338873409     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000916969
                  INT       -0.0000916969     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004525
                  INT        0.0000004525     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561914835
                  INT       -0.0561914835     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003037432
                  INT       -0.0003037432     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013936
                  INT        0.0000013936     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559483479
                  INT       -0.0559483479     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000936960
                  INT       -0.0000936960     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000294304
                  INT       -0.0000294304     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451840308
                  INT       -0.0451840308     RAT   1.0000000000
 IT   8  spin     DNS        0.0015501923
                  INT        0.0015501923     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001649238
                  INT       -0.0001649238     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999803
 <SCF>:     TOTDOSEF    27.2912437064  TOTDOSEFX   27.2912437064

 <CHRDNS>:  TOTNOS       8.9999999803  DQ          -0.0000000197
 <CHRDNS>:  TOTDOS      27.2912437064  TOTDOSX     27.2912437064


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086945


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0084  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0251   0.0000  -0.00021 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2358  -0.0042   0.01289 -0.00008    -0.00 cor    0.40
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2632   3.8944   -0.2342  -0.0045   0.01284 -0.00009    -0.83 v+c   -0.43
 E_band         2.23388006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.43 s      1.31
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0740  -0.0138   0.00362  0.00020     0.10 cor    1.30
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5437   4.9860   -0.0692  -0.0143   0.00361  0.00019    -1.34 v+c   -0.04
 E_band         2.88150387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.87 s      2.08
  p    2.0652   0.7643    0.0028  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0699  -0.0214  -0.00248  0.00018     0.16 cor    2.08
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0759  -0.0221  -0.00248  0.00018    -1.72 v+c    0.36
 E_band         3.50840682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0083  -0.0006   0.00018 -0.00000     0.32 v+c    0.33
 E_band         1.25933818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0816  -0.0007  -0.00402  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0890  -0.0012  -0.00418  0.00001    -0.18 v+c   -0.11
 E_band         2.15476001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.16 s     -0.37
  p    1.6108   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1551   0.0041  -0.00581 -0.00015    -0.06 cor   -0.37
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1631   0.0037  -0.00597 -0.00015     0.10 v+c   -0.27
 E_band         2.79586691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.39 s     -6.02
  p    1.6033   0.8217    0.0051   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3071   0.0613   0.01687 -0.00099    -0.64 cor   -6.00
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7520   6.1126    0.3148   0.0624   0.01673 -0.00099     2.73 v+c   -3.26
 E_band         3.44864530 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342521400859     
 <SCF>:   QEL    21.894354896950301     
 <SCF>:   QEL    22.985998001558055     
 <SCF>:   QEL    24.062956381287382     
 <SCF>:   QEL    13.017556336731344     
 <SCF>:   QEL    21.942437576812299     
 <SCF>:   QEL    23.032464682284363     
 <SCF>:   QEL    24.112560846579242     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.0350D-06     B =  9.6157D-06
     rms-error for type  2:  V =  4.1262D-06     B =  1.3924D-05
     rms-error for type  3:  V =  1.5322D-06     B =  5.6090D-05
     rms-error for type  4:  V =  2.0912D-06     B =  8.0668D-05
     rms-error for type  5:  V =  2.9456D-06     B =  1.1420D-05
     rms-error for type  6:  V =  2.5897D-06     B =  1.1810D-05
     rms-error for type  7:  V =  3.6516D-06     B =  3.7915D-05
     rms-error for type  8:  V =  7.2654D-06     B =  1.4581D-04
     iter. 178     average:  V =  7.2654D-06     B =  1.4581D-04

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 178 ERR 0.727E-05 0.146E-03 EF  0.70087  0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750478     2     4    core     -
          Al     1  13   2  p  1/2      -3.993538
          Al     1  13   2  p  3/2      -3.961218     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012027     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487774     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771735     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649997     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057562     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098421
          V      7  23   3  p  3/2      -2.036845     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221483     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754093
          Cr     8  24   2  p  3/2     -40.120493     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633684      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633159       345271.215     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048051       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047479        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122108        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121882        -1181.422    -0.333
   1   2p1/2 -1/2   1   5      -3.99353658        -6004.593     0.333
   1   2p3/2  1/2  -2   3      -3.96121657         1181.008     0.333
   1   2p1/2  1/2   1   2      -3.99353883         6005.005    -0.333
   1   2p3/2  3/2  -2   2      -3.96121432         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635410     -1761355.702    -0.992
   2   1s1/2  1/2  -1   2    -355.61635158      1761355.715     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674839      -154129.870    -0.999
   2   2s1/2  1/2  -1   3     -38.12666333       154130.323     0.999
                                                      0.453    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961684       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959412        -8616.673    -0.333
   2   2p1/2 -1/2   1   5     -31.68257361       -45067.088     0.332
   2   2p3/2  1/2  -2   3     -31.25957141         8614.347     0.333
   2   2p1/2  1/2   1   3     -31.68259590        45069.335    -0.332
   2   2p3/2  3/2  -2   2     -31.25954870        25846.568     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478963       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454045        21218.242     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.63302160        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293918         -992.842    -0.329
   2   3p1/2 -1/2   1   5      -1.68093763        -5181.566     0.329
   2   3p3/2  1/2  -2   3      -1.63285705          984.308     0.338
   2   3p1/2  1/2   1   3      -1.68101988         5190.115    -0.338
   2   3p3/2  3/2  -2   3      -1.63277520         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.398
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701063     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.02700721      2023733.287     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247547      -180157.114    -0.998
   3   2s1/2  1/2  -1   3     -42.98214352       180158.932     0.998
                                                      1.818    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651354       -30275.971    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642618       -10096.303    -0.332
   3   2p1/2 -1/2   1   5     -36.10663257       -53009.420     0.331
   3   2p3/2  1/2  -2   3     -35.58633885        10087.786     0.333
   3   2p1/2  1/2   1   3     -36.10671810        53017.626    -0.332
   3   2p3/2  3/2  -2   3     -35.58625154        30276.279     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991285       -25385.905    -1.000
   3   3s1/2  1/2  -1   3      -3.92904890        25385.347     1.000
                                                     -0.558     0.000

   3   3p3/2 -3/2  -2  14      -2.01245034        -3598.683    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216575        -1213.750    -0.321
   3   3p1/2 -1/2   1   5      -2.07330450        -6306.810     0.321
   3   3p3/2  1/2  -2   3      -2.01188380         1185.888     0.345
   3   3p1/2  1/2   1   3      -2.07358728         6334.800    -0.345
   3   3p3/2  3/2  -2   3      -2.01160440         3598.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.302
                                      (S)             1.309
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000264

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253834     -2312158.983    -0.990
   4   1s1/2  1/2  -1   2    -430.20253212      2312159.090     0.990
                                                      0.108    -0.000

   4   2s1/2 -1/2  -1   7     -48.04840732      -209107.091    -0.998
   4   2s1/2  1/2  -1   3     -48.04778570       209110.536     0.998
                                                      3.445    -0.000

   4   2p3/2 -3/2  -2   9     -40.10295039       -35186.153    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278762       -11736.398    -0.332
   4   2p1/2 -1/2   1   5     -40.73621775       -61875.652     0.331
   4   2p3/2  1/2  -2   3     -40.10262493        11721.248     0.333
   4   2p1/2  1/2   1   3     -40.73637687        61890.212    -0.332
   4   2p3/2  3/2  -2   3     -40.10246232        35186.735     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48850588       -29939.511    -1.000
   4   3s1/2  1/2  -1   3      -4.48704306        29938.040     1.000
                                                     -1.471     0.000

   4   3p3/2 -3/2  -2  14      -2.38155317        -4284.272    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107291        -1451.009    -0.317
   4   3p1/2 -1/2   1   5      -2.45730974        -7538.674     0.316
   4   3p3/2  1/2  -2   3      -2.38059865         1406.276     0.350
   4   3p1/2  1/2   1   3      -2.45778611         7583.737    -0.349
   4   3p3/2  3/2  -2   3      -2.38013017         4283.941     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.072
                                      (S)             2.082
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000177

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524381      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524523       345275.720     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173529       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173566        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269591        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269597        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505385        -6011.268     0.333
   5   2p3/2  1/2  -2   6      -3.98269604         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505378         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269611         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999859     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999544      1761353.561     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295804      -154128.578    -0.999
   6   2s1/2  1/2  -1   2     -38.16294799       154128.618     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556074       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555765        -8615.432    -0.333
   6   2p1/2 -1/2   1   5     -31.71854252       -45066.795     0.332
   6   2p3/2  1/2  -2   3     -31.29555457         8615.116     0.333
   6   2p1/2  1/2   1   3     -31.71854557        45067.105    -0.332
   6   2p3/2  3/2  -2   2     -31.29555149        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336569       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333342        21260.966     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935756        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934619         -992.436    -0.333
   6   3p1/2 -1/2   1   5      -1.70761746        -5202.165     0.332
   6   3p3/2  1/2  -2   3      -1.65933482          991.257     0.334
   6   3p1/2  1/2   1   3      -1.70762879         5203.336    -0.334
   6   3p3/2  3/2  -2   3      -1.65932346         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756334     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05756137      2023733.661     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01351707      -180158.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01361842       180157.819     0.998
                                                     -0.569     0.000

   7   2p3/2 -3/2  -2   9     -35.61750953       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753579       -10090.708    -0.333
   7   2p1/2 -1/2   1   5     -36.13785094       -53014.458     0.332
   7   2p3/2  1/2  -2   3     -35.61756205        10093.269     0.333
   7   2p1/2  1/2   1   3     -36.13782525        53011.995    -0.332
   7   2p3/2  3/2  -2   2     -35.61758832        30275.915     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95570504       -25417.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95596466        25417.497     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.03671918        -3606.364    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680303        -1198.002    -0.337
   7   3p1/2 -1/2   1   5      -2.09846381        -6338.448     0.337
   7   3p3/2  1/2  -2   3      -2.03688711         1206.307     0.330
   7   3p1/2  1/2   1   3      -2.09837942         6330.094    -0.329
   7   3p3/2  3/2  -2   3      -2.03697142         3606.415     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.372
                                      (S)            -0.374
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147856     -2312162.761    -0.990
   8   1s1/2  1/2  -1   2    -430.22148757      2312162.464     0.990
                                                     -0.298     0.000

   8   2s1/2 -1/2  -1   7     -48.06488271      -209115.533    -0.998
   8   2s1/2  1/2  -1   3     -48.06670293       209105.402     0.998
                                                    -10.131     0.000

   8   2p3/2 -3/2  -2   9     -40.11978040       -35187.728    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025501       -11706.901    -0.335
   8   2p1/2 -1/2   1   5     -40.75432632       -61904.885     0.334
   8   2p3/2  1/2  -2   3     -40.12073031        11751.160     0.331
   8   2p1/2  1/2   1   3     -40.75386153        61862.362    -0.330
   8   2p3/2  3/2  -2   3     -40.12120630        35186.017     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.50151578       -29952.483    -1.000
   8   3s1/2  1/2  -1   3      -4.50578217        29956.894     1.000
                                                      4.412    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380873        -4287.895    -1.000
   8   3p3/2 -1/2  -2   4      -2.39514168        -1369.383    -0.380
   8   3p1/2 -1/2   1   5      -2.47341994        -7629.630     0.380
   8   3p3/2  1/2  -2   4      -2.39652186         1499.822     0.284
   8   3p1/2  1/2   1   4      -2.47203341         7498.193    -0.284
   8   3p3/2  3/2  -2   3      -2.39795466         4288.893     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.991
                                      (S)            -6.017
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000394


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341259814
                  INT       -0.0341259814     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000543906
                  INT       -0.0000543906     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019813
                  INT        0.0000019813     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119354513
                  INT       -0.0119354513     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005151943
                  INT       -0.0005151943     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000244178
                  INT       -0.0000244178     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759976
                  INT        0.0100759976     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011910581
                  INT       -0.0011910581     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000194441
                  INT        0.0000194441     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369001
                  INT        0.0164369001     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010270115
                  INT       -0.0010270115     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039114
                  INT       -0.0000039114     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338873469
                  INT       -0.0338873469     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000915860
                  INT       -0.0000915860     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004518
                  INT        0.0000004518     RAT   1.0000000002
 IT   6  charge   DNS       -0.0561915123
                  INT       -0.0561915123     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003033725
                  INT       -0.0003033725     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013916
                  INT        0.0000013916     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559484049
                  INT       -0.0559484049     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000935943
                  INT       -0.0000935943     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293921
                  INT       -0.0000293921     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451841886
                  INT       -0.0451841886     RAT   1.0000000000
 IT   8  spin     DNS        0.0015483771
                  INT        0.0015483771     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001647270
                  INT       -0.0001647270     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004441
 <SCF>:     TOTDOSEF    27.2912343490  TOTDOSEFX   27.2912343490

 <CHRDNS>:  TOTNOS       9.0000004441  DQ           0.0000004441
 <CHRDNS>:  TOTDOS      27.2912343490  TOTDOSX     27.2912343490


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000044 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70086944


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.44 s      0.00
  p    1.3714   1.5323    0.0084  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0132   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0029   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0251   0.0000  -0.00020 -0.00000    -0.44 v+c   -0.44
 E_band         1.28608306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0002  -0.00000  0.00000    -0.81 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4586   2.6102   -0.2355  -0.0042   0.01287 -0.00008    -0.00 cor    0.40
  f    0.3589   0.0666    0.0027   0.0002  -0.00001  0.00001   -0.00
 sum  20.2631   3.8944   -0.2339  -0.0045   0.01283 -0.00009    -0.83 v+c   -0.43
 E_band         2.23387996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.43 s      1.31
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9378   3.5947   -0.0739  -0.0137   0.00362  0.00020     0.10 cor    1.30
  f    0.3474   0.0633    0.0027   0.0002  -0.00002  0.00000   -0.00
 sum  18.5437   4.9860   -0.0691  -0.0143   0.00361  0.00019    -1.34 v+c   -0.04
 E_band         2.88150381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.87 s      2.08
  p    2.0652   0.7643    0.0028  -0.0006   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5891   4.5968    0.0698  -0.0214  -0.00248  0.00018     0.16 cor    2.07
  f    0.3357   0.0605    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  16.1136   6.0630    0.0758  -0.0221  -0.00248  0.00018    -1.72 v+c    0.36
 E_band         3.50840667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0029   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.3041   1.5378    0.0080  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0083  -0.0006   0.00018 -0.00000     0.32 v+c    0.33
 E_band         1.25933816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.07
  p    1.6825   0.7343    0.0049  -0.0004  -0.00017  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0816  -0.0007  -0.00402  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8708   3.9424    0.0889  -0.0012  -0.00417  0.00001    -0.18 v+c   -0.11
 E_band         2.15475999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0023   0.0000  -0.00000 -0.00000     0.16 s     -0.37
  p    1.6107   0.7912    0.0055  -0.0003  -0.00017  0.00000     0.00 ns     0.00
  d   15.8825   3.5849    0.1549   0.0041  -0.00581 -0.00015    -0.06 cor   -0.37
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0037   5.0325    0.1629   0.0037  -0.00596 -0.00015     0.10 v+c   -0.27
 E_band         2.79586685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.38 s     -6.02
  p    1.6033   0.8217    0.0051   0.0006  -0.00016 -0.00000    -0.01 ns     0.03
  d   21.6440   4.6092    0.3068   0.0612   0.01685 -0.00099    -0.64 cor   -5.99
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7520   6.1126    0.3144   0.0623   0.01671 -0.00099     2.73 v+c   -3.26
 E_band         3.44864535 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2912   9.0000             0.0055           -0.00019
 E_band         4.87956549 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342432726689     
 <SCF>:   QEL    21.894354806462477     
 <SCF>:   QEL    22.985998055114603     
 <SCF>:   QEL    24.062956264880494     
 <SCF>:   QEL    13.017556453862509     
 <SCF>:   QEL    21.942437645768486     
 <SCF>:   QEL    23.032464717277453     
 <SCF>:   QEL    24.112560948859063     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455547

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  4.1776D-06     B =  9.6531D-06
     rms-error for type  2:  V =  4.5219D-06     B =  1.3419D-05
     rms-error for type  3:  V =  5.3463D-07     B =  5.5784D-05
     rms-error for type  4:  V =  1.4776D-06     B =  8.0520D-05
     rms-error for type  5:  V =  3.5529D-06     B =  1.1312D-05
     rms-error for type  6:  V =  2.4093D-06     B =  1.1802D-05
     rms-error for type  7:  V =  3.9340D-06     B =  3.8127D-05
     rms-error for type  8:  V =  7.1877D-06     B =  1.4574D-04
     iter. 179     average:  V =  7.1877D-06     B =  1.4574D-04

     execution time for last iteration        13.422 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 179 ERR 0.719E-05 0.146E-03 EF  0.70087 -0.00000 D  27.291 M   0.0055  -0.0002
     ETOT      -3090.30455547    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073443
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982696     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649998     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707623
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057564     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137839
          V      7  23   2  p  3/2     -35.617550     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221478     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065792     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754092
          Cr     8  24   2  p  3/2     -40.120492     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472677
          Cr     8  24   3  p  3/2      -2.395882     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633568      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38633053       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048003       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047442        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122058        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121837        -1181.418    -0.333
   1   2p1/2 -1/2   1   5      -3.99353617        -6004.596     0.333
   1   2p3/2  1/2  -2   2      -3.96121617         1181.012     0.333
   1   2p1/2  1/2   1   2      -3.99353838         6005.001    -0.333
   1   2p3/2  3/2  -2   2      -3.96121396         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635319     -1761355.701    -0.992
   2   1s1/2  1/2  -1   2    -355.61635073      1761355.714     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674753      -154129.871    -0.999
   2   2s1/2  1/2  -1   3     -38.12666353       154130.319     0.999
                                                      0.448    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961602       -25846.491    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959359        -8616.658    -0.333
   2   2p1/2 -1/2   1   5     -31.68257335       -45067.101     0.332
   2   2p3/2  1/2  -2   3     -31.25957116         8614.362     0.333
   2   2p1/2  1/2   1   3     -31.68259536        45069.321    -0.332
   2   2p3/2  3/2  -2   2     -31.25954873        25846.567     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478808       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454194        21218.243     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.63302007        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293866         -992.790    -0.329
   2   3p1/2 -1/2   1   5      -1.68093808        -5181.618     0.329
   2   3p3/2  1/2  -2   3      -1.63285752          984.359     0.338
   2   3p1/2  1/2   1   3      -1.68101933         5190.064    -0.338
   2   3p3/2  3/2  -2   3      -1.63277666         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.393
                                      (S)             0.396
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000196

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700976     -2023733.237    -0.991
   3   1s1/2  1/2  -1   2    -392.02700640      2023733.286     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98247178      -180157.132    -0.998
   3   2s1/2  1/2  -1   3     -42.98214678       180158.912     0.998
                                                      1.780    -0.000

   3   2p3/2 -3/2  -2   9     -35.58651051       -30275.974    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642498       -10096.214    -0.332
   3   2p1/2 -1/2   1   5     -36.10663317       -53009.506     0.331
   3   2p3/2  1/2  -2   3     -35.58633947        10087.875     0.333
   3   2p1/2  1/2   1   3     -36.10671691        53017.540    -0.332
   3   2p3/2  3/2  -2   3     -35.58625400        30276.275     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990400       -25385.900    -1.000
   3   3s1/2  1/2  -1   3      -3.92905814        25385.353     1.000
                                                     -0.547     0.000

   3   3p3/2 -3/2  -2  14      -2.01244167        -3598.682    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216309        -1213.447    -0.321
   3   3p1/2 -1/2   1   5      -2.07330754        -6307.115     0.321
   3   3p3/2  1/2  -2   3      -2.01188704         1186.168     0.345
   3   3p1/2  1/2   1   3      -2.07358440         6334.519    -0.345
   3   3p3/2  3/2  -2   3      -2.01161344         3598.553     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.275
                                      (S)             1.282
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000258

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253767     -2312158.984    -0.990
   4   1s1/2  1/2  -1   2    -430.20253161      2312159.089     0.990
                                                      0.105    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839890      -209107.135    -0.998
   4   2s1/2  1/2  -1   3     -48.04779394       209110.488     0.998
                                                      3.352    -0.000

   4   2p3/2 -3/2  -2   9     -40.10294369       -35186.161    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278528       -11736.195    -0.332
   4   2p1/2 -1/2   1   5     -40.73621971       -61875.847     0.331
   4   2p3/2  1/2  -2   3     -40.10262695        11721.451     0.333
   4   2p1/2  1/2   1   3     -40.73637456        61890.017    -0.332
   4   2p3/2  3/2  -2   3     -40.10246869        35186.727     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.48848665       -29939.492    -1.000
   4   3s1/2  1/2  -1   3      -4.48706289        29938.061     1.000
                                                     -1.430     0.000

   4   3p3/2 -3/2  -2  14      -2.38153447        -4284.267    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106718        -1450.380    -0.317
   4   3p1/2 -1/2   1   5      -2.45731607        -7539.307     0.317
   4   3p3/2  1/2  -2   3      -2.38060556         1406.841     0.349
   4   3p1/2  1/2   1   3      -2.45777974         7583.168    -0.349
   4   3p3/2  3/2  -2   3      -2.38014943         4283.946     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.018
                                      (S)             2.027
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000172

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524389      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524525       345275.719     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173571       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173605        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269635        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269640        -1182.494    -0.333
   5   2p1/2 -1/2   1   6      -4.01505427        -6011.267     0.333
   5   2p3/2  1/2  -2   6      -3.98269646         1182.504     0.333
   5   2p1/2  1/2   1   3      -4.01505421         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269651         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999995     -1761353.548    -0.992
   6   1s1/2  1/2  -1   2    -355.64999686      1761353.562     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295865      -154128.579    -0.999
   6   2s1/2  1/2  -1   2     -38.16294880       154128.618     0.999
                                                      0.039    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556143       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555841        -8615.429    -0.333
   6   2p1/2 -1/2   1   5     -31.71854333       -45066.799     0.332
   6   2p3/2  1/2  -2   3     -31.29555538         8615.119     0.333
   6   2p1/2  1/2   1   3     -31.71854633        45067.103    -0.332
   6   2p3/2  3/2  -2   2     -31.29555236        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336575       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333414        21260.967     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935758        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934644         -992.424    -0.333
   6   3p1/2 -1/2   1   5      -1.70761795        -5202.178     0.332
   6   3p3/2  1/2  -2   3      -1.65933530          991.269     0.334
   6   3p1/2  1/2   1   3      -1.70762904         5203.324    -0.334
   6   3p3/2  3/2  -2   3      -1.65932417         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000058

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756528     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05756336      2023733.663     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01352054      -180158.376    -0.998
   7   2s1/2  1/2  -1   3     -43.01361705       180157.834     0.998
                                                     -0.542     0.000

   7   2p3/2 -3/2  -2   9     -35.61751257       -30276.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753757       -10090.769    -0.333
   7   2p1/2 -1/2   1   5     -36.13785148       -53014.400     0.332
   7   2p3/2  1/2  -2   3     -35.61756257        10093.207     0.333
   7   2p1/2  1/2   1   3     -36.13782703        53012.055    -0.332
   7   2p3/2  3/2  -2   2     -35.61758757        30275.918     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571172       -25417.303    -1.000
   7   3s1/2  1/2  -1   3      -3.95595884        25417.494     1.000
                                                      0.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672567        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680548        -1198.201    -0.337
   7   3p1/2 -1/2   1   5      -2.09846215        -6338.249     0.337
   7   3p3/2  1/2  -2   3      -2.03688550         1206.104     0.330
   7   3p1/2  1/2   1   3      -2.09838183         6330.299    -0.330
   7   3p3/2  3/2  -2   3      -2.03696572         3606.414     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.353
                                      (S)            -0.355
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147373     -2312162.753    -0.990
   8   1s1/2  1/2  -1   2    -430.22148256      2312162.461     0.990
                                                     -0.291     0.000

   8   2s1/2 -1/2  -1   7     -48.06490077      -209115.419    -0.998
   8   2s1/2  1/2  -1   3     -48.06668268       209105.501     0.998
                                                     -9.918     0.000

   8   2p3/2 -3/2  -2   9     -40.11979386       -35187.708    -0.998
   8   2p3/2 -1/2  -2   3     -40.12025849       -11707.363    -0.335
   8   2p1/2 -1/2   1   5     -40.75431981       -61904.437     0.334
   8   2p3/2  1/2  -2   3     -40.12072379        11750.691     0.331
   8   2p1/2  1/2   1   3     -40.75386481        61862.810    -0.330
   8   2p3/2  3/2  -2   3     -40.12118976        35186.033     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50156151       -29952.529    -1.000
   8   3s1/2  1/2  -1   3      -4.50573802        29956.849     1.000
                                                      4.319    -0.000

   8   3p3/2 -3/2  -2  14      -2.39385314        -4287.905    -1.000
   8   3p3/2 -1/2  -2   4      -2.39515899        -1370.547    -0.379
   8   3p1/2 -1/2   1   5      -2.47340401        -7628.456     0.379
   8   3p3/2  1/2  -2   4      -2.39651016         1498.230     0.285
   8   3p1/2  1/2   1   4      -2.47204662         7499.796    -0.285
   8   3p3/2  3/2  -2   3      -2.39791169         4288.882     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.864
                                      (S)            -5.890
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341261589
                  INT       -0.0341261589     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000532054
                  INT       -0.0000532054     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019369
                  INT        0.0000019369     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119345469
                  INT       -0.0119345469     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005047955
                  INT       -0.0005047955     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000238426
                  INT       -0.0000238426     RAT   1.0000000000
 IT   3  charge   DNS        0.0100759924
                  INT        0.0100759924     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011646332
                  INT       -0.0011646332     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000190066
                  INT        0.0000190066     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367946
                  INT        0.0164367946     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010042938
                  INT       -0.0010042938     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037661
                  INT       -0.0000037661     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874132
                  INT       -0.0338874132     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000895897
                  INT       -0.0000895897     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004348
                  INT        0.0000004348     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561918563
                  INT       -0.0561918563     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002969087
                  INT       -0.0002969087     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013355
                  INT        0.0000013355     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559491811
                  INT       -0.0559491811     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000929100
                  INT       -0.0000929100     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000286530
                  INT       -0.0000286530     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451867731
                  INT       -0.0451867731     RAT   1.0000000000
 IT   8  spin     DNS        0.0015145636
                  INT        0.0015145636     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001611800
                  INT       -0.0001611800     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031982
 <SCF>:     TOTDOSEF    27.2911218278  TOTDOSEFX   27.2911218278

 <CHRDNS>:  TOTNOS       9.0000031982  DQ           0.0000031982
 <CHRDNS>:  TOTDOS      27.2911218278  TOTDOSX     27.2911218278


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000320 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.70086932


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.43 s      0.00
  p    1.3714   1.5323    0.0082  -0.0003   0.00013 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0129   0.0003  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0245   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.79 s      0.40
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4584   2.6102   -0.2301  -0.0042   0.01258 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2629   3.8944   -0.2285  -0.0044   0.01254 -0.00009    -0.81 v+c   -0.42
 E_band         2.23387954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.40 s      1.28
  p    2.1341   0.7211    0.0015  -0.0005   0.00000 -0.00001    -0.01 ns    -0.01
  d   15.9376   3.5947   -0.0721  -0.0134   0.00354  0.00019     0.10 cor    1.27
  f    0.3474   0.0633    0.0026   0.0002  -0.00002  0.00000   -0.00
 sum  18.5435   4.9860   -0.0674  -0.0140   0.00353  0.00019    -1.31 v+c   -0.04
 E_band         2.88150300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.82 s      2.03
  p    2.0652   0.7643    0.0027  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0680  -0.0208  -0.00239  0.00018     0.15 cor    2.02
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1135   6.0630    0.0739  -0.0215  -0.00239  0.00017    -1.67 v+c    0.34
 E_band         3.50840656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.3041   1.5378    0.0078  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00028 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0081  -0.0006   0.00017 -0.00000     0.31 v+c    0.33
 E_band         1.25933797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0022  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    1.6824   0.7343    0.0048  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0797  -0.0007  -0.00392  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0869  -0.0012  -0.00407  0.00001    -0.17 v+c   -0.10
 E_band         2.15475993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.15 s     -0.36
  p    1.6107   0.7912    0.0054  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1512   0.0040  -0.00567 -0.00015    -0.06 cor   -0.35
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1590   0.0036  -0.00582 -0.00015     0.10 v+c   -0.26
 E_band         2.79586590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.31 s     -5.89
  p    1.6032   0.8217    0.0050   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6442   4.6092    0.3001   0.0599   0.01651 -0.00097    -0.63 cor   -5.86
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7522   6.1126    0.3076   0.0610   0.01636 -0.00097     2.67 v+c   -3.19
 E_band         3.44864659 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0054           -0.00018
 E_band         4.87956484 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960341139684564     
 <SCF>:   QEL    21.894354384898797     
 <SCF>:   QEL    22.985997760466592     
 <SCF>:   QEL    24.062956967128514     
 <SCF>:   QEL    13.017557324963374     
 <SCF>:   QEL    21.942438407373640     
 <SCF>:   QEL    23.032464178762023     
 <SCF>:   QEL    24.112562262738980     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455545

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.2214D-05     B =  1.0880D-05
     rms-error for type  2:  V =  6.4931D-06     B =  7.1541D-06
     rms-error for type  3:  V =  1.8531D-06     B =  5.2780D-05
     rms-error for type  4:  V =  1.3853D-05     B =  8.0201D-05
     rms-error for type  5:  V =  1.3809D-05     B =  9.5335D-06
     rms-error for type  6:  V =  5.5722D-06     B =  1.1150D-05
     rms-error for type  7:  V =  1.6343D-05     B =  4.3596D-05
     rms-error for type  8:  V =  1.4639D-05     B =  1.4286D-04
     iter. 180     average:  V =  1.6343D-05     B =  1.4286D-04

     execution time for last iteration        13.399 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 180 ERR 0.163E-04 0.143E-03 EF  0.70087 -0.00000 D  27.291 M   0.0054  -0.0002
     ETOT      -3090.30455545    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616352     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202534     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137840
          V      7  23   2  p  3/2     -35.617550     6    10    core     -
          V      7  23   3  s  1/2      -3.955835     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221477     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065792     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754092
          Cr     8  24   2  p  3/2     -40.120492     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633526      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633017       345271.213     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047985       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75047431        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122041        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121822        -1181.416    -0.333
   1   2p1/2 -1/2   1   5      -3.99353604        -6004.598     0.333
   1   2p3/2  1/2  -2   2      -3.96121604         1181.014     0.333
   1   2p1/2  1/2   1   2      -3.99353823         6004.999    -0.333
   1   2p3/2  3/2  -2   2      -3.96121385         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635296     -1761355.701    -0.992
   2   1s1/2  1/2  -1   2    -355.61635054      1761355.714     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674712      -154129.873    -0.999
   2   2s1/2  1/2  -1   3     -38.12666382       154130.317     0.999
                                                      0.444    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961566       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959342        -8616.648    -0.333
   2   2p1/2 -1/2   1   5     -31.68257337       -45067.110     0.332
   2   2p3/2  1/2  -2   3     -31.25957118         8614.372     0.333
   2   2p1/2  1/2   1   3     -31.68259519        45069.311    -0.332
   2   2p3/2  3/2  -2   2     -31.25954894        25846.567     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478708       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454296        21218.244     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.63301907        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293833         -992.755    -0.329
   2   3p1/2 -1/2   1   5      -1.68093841        -5181.654     0.329
   2   3p3/2  1/2  -2   3      -1.63285786          984.393     0.338
   2   3p1/2  1/2   1   3      -1.68101900         5190.030    -0.338
   2   3p3/2  3/2  -2   3      -1.63277765         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.390
                                      (S)             0.393
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000195

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700957     -2023733.237    -0.991
   3   1s1/2  1/2  -1   2    -392.02700625      2023733.285     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246975      -180157.143    -0.998
   3   2s1/2  1/2  -1   3     -42.98214882       180158.900     0.998
                                                      1.757    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650888       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642442       -10096.162    -0.332
   3   2p1/2 -1/2   1   5     -36.10663368       -53009.556     0.331
   3   2p3/2  1/2  -2   3     -35.58633999        10087.927     0.333
   3   2p1/2  1/2   1   3     -36.10671637        53017.489    -0.332
   3   2p3/2  3/2  -2   3     -35.58625559        30276.273     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989881       -25385.897    -1.000
   3   3s1/2  1/2  -1   3      -3.92906354        25385.357     1.000
                                                     -0.540     0.000

   3   3p3/2 -3/2  -2  14      -2.01243659        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01216153        -1213.269    -0.321
   3   3p1/2 -1/2   1   5      -2.07330931        -6307.293     0.321
   3   3p3/2  1/2  -2   3      -2.01188893         1186.332     0.345
   3   3p1/2  1/2   1   3      -2.07358271         6334.354    -0.345
   3   3p3/2  3/2  -2   3      -2.01161873         3598.554     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.259
                                      (S)             1.266
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253742     -2312158.984    -0.990
   4   1s1/2  1/2  -1   2    -430.20253145      2312159.088     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.04839402      -209107.162    -0.998
   4   2s1/2  1/2  -1   3     -48.04779873       209110.460     0.998
                                                      3.299    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293982       -35186.165    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278394       -11736.077    -0.332
   4   2p1/2 -1/2   1   5     -40.73622087       -61875.961     0.331
   4   2p3/2  1/2  -2   3     -40.10262814        11721.568     0.333
   4   2p1/2  1/2   1   3     -40.73637325        61889.904    -0.332
   4   2p3/2  3/2  -2   3     -40.10247242        35186.722     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48847539       -29939.480    -1.000
   4   3s1/2  1/2  -1   3      -4.48707433        29938.074     1.000
                                                     -1.407     0.000

   4   3p3/2 -3/2  -2  14      -2.38152351        -4284.265    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106375        -1450.015    -0.317
   4   3p1/2 -1/2   1   5      -2.45731965        -7539.675     0.317
   4   3p3/2  1/2  -2   3      -2.38060949         1407.170     0.349
   4   3p1/2  1/2   1   3      -2.45777594         7582.837    -0.349
   4   3p3/2  3/2  -2   3      -2.38016053         4283.948     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.986
                                      (S)             1.995
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000170

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524381      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524514       345275.719     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173578       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173610        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269643        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269648        -1182.495    -0.333
   5   2p1/2 -1/2   1   6      -4.01505433        -6011.266     0.333
   5   2p3/2  1/2  -2   6      -3.98269653         1182.504     0.333
   5   2p1/2  1/2   1   3      -4.01505428         6011.256    -0.333
   5   2p3/2  3/2  -2   2      -3.98269657         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000030     -1761353.548    -0.992
   6   1s1/2  1/2  -1   2    -355.64999725      1761353.562     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295882      -154128.579    -0.999
   6   2s1/2  1/2  -1   2     -38.16294902       154128.618     0.999
                                                      0.039    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556162       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555861        -8615.428    -0.333
   6   2p1/2 -1/2   1   5     -31.71854356       -45066.800     0.332
   6   2p3/2  1/2  -2   3     -31.29555560         8615.120     0.333
   6   2p1/2  1/2   1   3     -31.71854653        45067.102    -0.332
   6   2p3/2  3/2  -2   2     -31.29555260        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336579       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333435        21260.967     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935760        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934653         -992.420    -0.333
   6   3p1/2 -1/2   1   5      -1.70761811        -5202.181     0.332
   6   3p3/2  1/2  -2   3      -1.65933546          991.272     0.334
   6   3p1/2  1/2   1   3      -1.70762913         5203.321    -0.334
   6   3p3/2  3/2  -2   3      -1.65932440         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.069
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000057

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756582     -2023733.666    -0.991
   7   1s1/2  1/2  -1   2    -392.05756393      2023733.663     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01352229      -180158.368    -0.998
   7   2s1/2  1/2  -1   3     -43.01361591       180157.842     0.998
                                                     -0.526     0.000

   7   2p3/2 -3/2  -2   9     -35.61751404       -30276.009    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753828       -10090.806    -0.333
   7   2p1/2 -1/2   1   5     -36.13785145       -53014.364     0.332
   7   2p3/2  1/2  -2   3     -35.61756253        10093.170     0.333
   7   2p1/2  1/2   1   3     -36.13782773        53012.091    -0.332
   7   2p3/2  3/2  -2   2     -35.61758678        30275.919     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571561       -25417.307    -1.000
   7   3s1/2  1/2  -1   3      -3.95595528        25417.492     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03672946        -3606.366    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680686        -1198.319    -0.337
   7   3p1/2 -1/2   1   5      -2.09846108        -6338.131     0.336
   7   3p3/2  1/2  -2   3      -2.03688445         1205.983     0.330
   7   3p1/2  1/2   1   3      -2.09838319         6330.421    -0.330
   7   3p3/2  3/2  -2   3      -2.03696224         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.343
                                      (S)            -0.344
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147259     -2312162.749    -0.990
   8   1s1/2  1/2  -1   2    -430.22148132      2312162.461     0.990
                                                     -0.288     0.000

   8   2s1/2 -1/2  -1   7     -48.06491125      -209115.358    -0.998
   8   2s1/2  1/2  -1   3     -48.06667226       209105.557     0.998
                                                     -9.802     0.000

   8   2p3/2 -3/2  -2   9     -40.11980193       -35187.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026112       -11707.615    -0.335
   8   2p1/2 -1/2   1   5     -40.75431701       -61904.194     0.333
   8   2p3/2  1/2  -2   3     -40.12072097        11750.435     0.331
   8   2p1/2  1/2   1   3     -40.75386734        61863.054    -0.330
   8   2p3/2  3/2  -2   3     -40.12118146        35186.042     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50158643       -29952.555    -1.000
   8   3s1/2  1/2  -1   3      -4.50571393        29956.825     1.000
                                                      4.269    -0.000

   8   3p3/2 -3/2  -2  14      -2.39387733        -4287.911    -1.000
   8   3p3/2 -1/2  -2   4      -2.39516839        -1371.183    -0.378
   8   3p1/2 -1/2   1   5      -2.47339533        -7627.815     0.378
   8   3p3/2  1/2  -2   4      -2.39650374         1497.365     0.286
   8   3p1/2  1/2   1   4      -2.47205383         7500.667    -0.285
   8   3p3/2  3/2  -2   3      -2.39788826         4288.877     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.795
                                      (S)            -5.820
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000382


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262060
                  INT       -0.0341262060     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000525731
                  INT       -0.0000525731     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019126
                  INT        0.0000019126     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119342370
                  INT       -0.0119342370     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004989156
                  INT       -0.0004989156     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000235426
                  INT       -0.0000235426     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760293
                  INT        0.0100760293     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011499219
                  INT       -0.0011499219     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000187557
                  INT        0.0000187557     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369367
                  INT        0.0164369367     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009917738
                  INT       -0.0009917738     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036792
                  INT       -0.0000036792     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874190
                  INT       -0.0338874190     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000884956
                  INT       -0.0000884956     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004246
                  INT        0.0000004246     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561919148
                  INT       -0.0561919148     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002934185
                  INT       -0.0002934185     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013005
                  INT        0.0000013005     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559494002
                  INT       -0.0559494002     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000927977
                  INT       -0.0000927977     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000282375
                  INT       -0.0000282375     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451879574
                  INT       -0.0451879574     RAT   1.0000000000
 IT   8  spin     DNS        0.0014957173
                  INT        0.0014957173     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001592322
                  INT       -0.0001592322     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000010044
 <SCF>:     TOTDOSEF    27.2911042185  TOTDOSEFX   27.2911042185

 <CHRDNS>:  TOTNOS       9.0000010044  DQ           0.0000010044
 <CHRDNS>:  TOTDOS      27.2911042185  TOTDOSX     27.2911042185


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000100 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70086928


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0081  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0127   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0028   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0242   0.0000  -0.00020 -0.00000    -0.43 v+c   -0.43
 E_band         1.28608191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.39
  p    2.3170   0.6544   -0.0016  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4583   2.6102   -0.2271  -0.0041   0.01243 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00001   -0.00
 sum  20.2628   3.8944   -0.2256  -0.0044   0.01239 -0.00008    -0.80 v+c   -0.41
 E_band         2.23387977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0003  -0.00000  0.00000    -1.39 s      1.27
  p    2.1341   0.7211    0.0015  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9376   3.5947   -0.0711  -0.0133   0.00350  0.00019     0.10 cor    1.26
  f    0.3474   0.0633    0.0026   0.0001  -0.00002  0.00000   -0.00
 sum  18.5434   4.9860   -0.0665  -0.0138   0.00349  0.00018    -1.30 v+c   -0.04
 E_band         2.88150296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.80 s      2.00
  p    2.0652   0.7643    0.0027  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5890   4.5968    0.0670  -0.0205  -0.00234  0.00018     0.15 cor    1.99
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1134   6.0630    0.0728  -0.0212  -0.00234  0.00017    -1.65 v+c    0.34
 E_band         3.50840619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0077  -0.0001  -0.00012  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0027  -0.0005   0.00027 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0080  -0.0006   0.00017 -0.00000     0.31 v+c    0.32
 E_band         1.25933787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    1.6824   0.7343    0.0047  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6690   2.5892    0.0786  -0.0007  -0.00387  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0858  -0.0012  -0.00402  0.00001    -0.17 v+c   -0.10
 E_band         2.15475988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.14 s     -0.34
  p    1.6107   0.7912    0.0053  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1491   0.0039  -0.00560 -0.00015    -0.05 cor   -0.34
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1569   0.0035  -0.00575 -0.00015     0.09 v+c   -0.25
 E_band         2.79586572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0023   0.0006  -0.00000 -0.00000     3.27 s     -5.82
  p    1.6032   0.8217    0.0049   0.0005  -0.00015 -0.00000    -0.01 ns     0.03
  d   21.6443   4.6092    0.2964   0.0592   0.01632 -0.00095    -0.62 cor   -5.80
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7523   6.1126    0.3038   0.0602   0.01618 -0.00096     2.64 v+c   -3.16
 E_band         3.44864729 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0053           -0.00018
 E_band         4.87956467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960340713782857     
 <SCF>:   QEL    21.894354822716480     
 <SCF>:   QEL    22.985998112565479     
 <SCF>:   QEL    24.062956443140635     
 <SCF>:   QEL    13.017557521162050     
 <SCF>:   QEL    21.942438620160782     
 <SCF>:   QEL    23.032464333419437     
 <SCF>:   QEL    24.112562732003852     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455543

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.4163D-05     B =  1.1512D-05
     rms-error for type  2:  V =  1.1582D-06     B =  5.3534D-06
     rms-error for type  3:  V =  8.2982D-06     B =  5.1833D-05
     rms-error for type  4:  V =  9.5118D-06     B =  8.0831D-05
     rms-error for type  5:  V =  1.5503D-05     B =  8.8586D-06
     rms-error for type  6:  V =  6.4778D-06     B =  1.0707D-05
     rms-error for type  7:  V =  1.7118D-05     B =  4.6778D-05
     rms-error for type  8:  V =  1.5691D-05     B =  1.4061D-04
     iter. 181     average:  V =  1.7118D-05     B =  1.4061D-04

     execution time for last iteration        13.396 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 181 ERR 0.171E-04 0.141E-03 EF  0.70087 -0.00000 D  27.291 M   0.0053  -0.0002
     ETOT      -3090.30455543    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202534     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457542
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137840
          V      7  23   2  p  3/2     -35.617551     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221474     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065791     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754091
          Cr     8  24   2  p  3/2     -40.120491     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472678
          Cr     8  24   3  p  3/2      -2.395883     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633507      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633004       345271.213     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75047988       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75047440        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122042        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121826        -1181.413    -0.333
   1   2p1/2 -1/2   1   5      -3.99353610        -6004.601     0.333
   1   2p3/2  1/2  -2   2      -3.96121610         1181.017     0.333
   1   2p1/2  1/2   1   2      -3.99353826         6004.997    -0.333
   1   2p3/2  3/2  -2   2      -3.96121394         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635249     -1761355.700    -0.992
   2   1s1/2  1/2  -1   2    -355.61635010      1761355.713     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674661      -154129.874    -0.999
   2   2s1/2  1/2  -1   3     -38.12666404       154130.314     0.999
                                                      0.440    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961519       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959314        -8616.638    -0.333
   2   2p1/2 -1/2   1   5     -31.68257328       -45067.120     0.332
   2   2p3/2  1/2  -2   3     -31.25957110         8614.382     0.333
   2   2p1/2  1/2   1   3     -31.68259492        45069.301    -0.332
   2   2p3/2  3/2  -2   2     -31.25954905        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478604       -21218.308    -1.000
   2   3s1/2  1/2  -1   3      -3.36454401        21218.244     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.63301804        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293799         -992.718    -0.329
   2   3p1/2 -1/2   1   5      -1.68093875        -5181.690     0.329
   2   3p3/2  1/2  -2   3      -1.63285821          984.429     0.338
   2   3p1/2  1/2   1   3      -1.68101865         5189.994    -0.337
   2   3p3/2  3/2  -2   3      -1.63277869         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.387
                                      (S)             0.390
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000193

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700907     -2023733.237    -0.991
   3   1s1/2  1/2  -1   2    -392.02700579      2023733.285     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246753      -180157.153    -0.998
   3   2s1/2  1/2  -1   3     -42.98215079       180158.888     0.998
                                                      1.734    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650707       -30275.978    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642371       -10096.108    -0.332
   3   2p1/2 -1/2   1   5     -36.10663405       -53009.608     0.331
   3   2p3/2  1/2  -2   3     -35.58634038        10087.981     0.333
   3   2p1/2  1/2   1   3     -36.10671566        53017.437    -0.332
   3   2p3/2  3/2  -2   3     -35.58625708        30276.271     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989345       -25385.893    -1.000
   3   3s1/2  1/2  -1   3      -3.92906907        25385.360     1.000
                                                     -0.533     0.000

   3   3p3/2 -3/2  -2  14      -2.01243133        -3598.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215989        -1213.087    -0.321
   3   3p1/2 -1/2   1   5      -2.07331111        -6307.477     0.321
   3   3p3/2  1/2  -2   3      -2.01189085         1186.501     0.345
   3   3p1/2  1/2   1   3      -2.07358094         6334.184    -0.345
   3   3p3/2  3/2  -2   3      -2.01162414         3598.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.242
                                      (S)             1.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000252

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253699     -2312158.985    -0.990
   4   1s1/2  1/2  -1   2    -430.20253111      2312159.087     0.990
                                                      0.101    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838901      -209107.188    -0.998
   4   2s1/2  1/2  -1   3     -48.04780345       209110.433     0.998
                                                      3.245    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293582       -35186.170    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278250       -11735.958    -0.332
   4   2p1/2 -1/2   1   5     -40.73622193       -61876.074     0.331
   4   2p3/2  1/2  -2   3     -40.10262924        11721.686     0.333
   4   2p1/2  1/2   1   3     -40.73637182        61889.790    -0.332
   4   2p3/2  3/2  -2   3     -40.10247606        35186.717     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48846404       -29939.468    -1.000
   4   3s1/2  1/2  -1   3      -4.48708581        29938.085     1.000
                                                     -1.383     0.000

   4   3p3/2 -3/2  -2  14      -2.38151247        -4284.262    -1.000
   4   3p3/2 -1/2  -2   4      -2.38106029        -1449.648    -0.318
   4   3p1/2 -1/2   1   5      -2.45732325        -7540.045     0.317
   4   3p3/2  1/2  -2   3      -2.38061342         1407.501     0.349
   4   3p1/2  1/2   1   3      -2.45777211         7582.503    -0.348
   4   3p3/2  3/2  -2   3      -2.38017169         4283.951     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.954
                                      (S)             1.963
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000167

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524375      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524506       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173587       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173617        23352.231     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269652        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269656        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505441        -6011.265     0.333
   5   2p3/2  1/2  -2   6      -3.98269660         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505437         6011.256    -0.333
   5   2p3/2  3/2  -2   2      -3.98269664         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000092     -1761353.549    -0.992
   6   1s1/2  1/2  -1   2    -355.64999790      1761353.563     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295896      -154128.580    -0.999
   6   2s1/2  1/2  -1   2     -38.16294929       154128.619     0.999
                                                      0.038    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556181       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555884        -8615.427    -0.333
   6   2p1/2 -1/2   1   5     -31.71854383       -45066.802     0.332
   6   2p3/2  1/2  -2   3     -31.29555587         8615.122     0.333
   6   2p1/2  1/2   1   3     -31.71854677        45067.100    -0.332
   6   2p3/2  3/2  -2   2     -31.29555290        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336566       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333462        21260.967     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935746        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934653         -992.413    -0.333
   6   3p1/2 -1/2   1   5      -1.70761825        -5202.188     0.332
   6   3p3/2  1/2  -2   3      -1.65933560          991.280     0.334
   6   3p1/2  1/2   1   3      -1.70762914         5203.314    -0.334
   6   3p3/2  3/2  -2   3      -1.65932467         2975.541     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.068
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000057

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756662     -2023733.667    -0.991
   7   1s1/2  1/2  -1   2    -392.05756475      2023733.664     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01352399      -180158.362    -0.998
   7   2s1/2  1/2  -1   3     -43.01361491       180157.851     0.998
                                                     -0.511     0.000

   7   2p3/2 -3/2  -2   9     -35.61751549       -30276.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753903       -10090.840    -0.333
   7   2p1/2 -1/2   1   5     -36.13785151       -53014.332     0.332
   7   2p3/2  1/2  -2   3     -35.61756258        10093.136     0.333
   7   2p1/2  1/2   1   3     -36.13782847        53012.124    -0.332
   7   2p3/2  3/2  -2   2     -35.61758613        30275.921     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95571919       -25417.309    -1.000
   7   3s1/2  1/2  -1   3      -3.95595193        25417.489     1.000
                                                      0.180    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673295        -3606.367    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680811        -1198.429    -0.336
   7   3p1/2 -1/2   1   5      -2.09846005        -6338.020     0.336
   7   3p3/2  1/2  -2   3      -2.03688345         1205.871     0.330
   7   3p1/2  1/2   1   3      -2.09838442         6330.534    -0.330
   7   3p3/2  3/2  -2   3      -2.03695898         3606.413     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.332
                                      (S)            -0.334
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000040

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22147018     -2312162.745    -0.990
   8   1s1/2  1/2  -1   2    -430.22147880      2312162.460     0.990
                                                     -0.284     0.000

   8   2s1/2 -1/2  -1   7     -48.06492220      -209115.290    -0.998
   8   2s1/2  1/2  -1   3     -48.06666004       209105.617     0.998
                                                     -9.673     0.000

   8   2p3/2 -3/2  -2   9     -40.11981016       -35187.686    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026331       -11707.895    -0.335
   8   2p1/2 -1/2   1   5     -40.75431316       -61903.924     0.333
   8   2p3/2  1/2  -2   3     -40.12071711        11750.152     0.331
   8   2p1/2  1/2   1   3     -40.75386941        61863.325    -0.330
   8   2p3/2  3/2  -2   3     -40.12117154        35186.052     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.50161400       -29952.583    -1.000
   8   3s1/2  1/2  -1   3      -4.50568716        29956.797     1.000
                                                      4.213    -0.000

   8   3p3/2 -3/2  -2  14      -2.39390411        -4287.918    -1.000
   8   3p3/2 -1/2  -2   4      -2.39517876        -1371.890    -0.378
   8   3p1/2 -1/2   1   5      -2.47338566        -7627.101     0.378
   8   3p3/2  1/2  -2   4      -2.39649656         1496.406     0.286
   8   3p1/2  1/2   1   4      -2.47206179         7501.632    -0.286
   8   3p3/2  3/2  -2   3      -2.39786222         4288.871     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.719
                                      (S)            -5.743
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341262872
                  INT       -0.0341262872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000518609
                  INT       -0.0000518609     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018860
                  INT        0.0000018860     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119337811
                  INT       -0.0119337811     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004925689
                  INT       -0.0004925689     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000232016
                  INT       -0.0000232016     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760608
                  INT        0.0100760608     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011340761
                  INT       -0.0011340761     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000184942
                  INT        0.0000184942     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369911
                  INT        0.0164369911     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009781440
                  INT       -0.0009781440     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000035968
                  INT       -0.0000035968     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874421
                  INT       -0.0338874421     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000872952
                  INT       -0.0000872952     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004150
                  INT        0.0000004150     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561920427
                  INT       -0.0561920427     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002895173
                  INT       -0.0002895173     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012693
                  INT        0.0000012693     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559497347
                  INT       -0.0559497347     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000922659
                  INT       -0.0000922659     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000278010
                  INT       -0.0000278010     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451893562
                  INT       -0.0451893562     RAT   1.0000000000
 IT   8  spin     DNS        0.0014753906
                  INT        0.0014753906     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001570946
                  INT       -0.0001570946     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005299
 <SCF>:     TOTDOSEF    27.2910583675  TOTDOSEFX   27.2910583675

 <CHRDNS>:  TOTNOS       9.0000005299  DQ           0.0000005299
 <CHRDNS>:  TOTDOS      27.2910583675  TOTDOSX     27.2910583675


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000053 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70086926


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.3714   1.5323    0.0080  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0125   0.0002  -0.00028 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0239   0.0000  -0.00020 -0.00000    -0.42 v+c   -0.42
 E_band         1.28608170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.78 s      0.39
  p    2.3169   0.6544   -0.0015  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4582   2.6102   -0.2239  -0.0041   0.01226 -0.00008    -0.00 cor    0.39
  f    0.3589   0.0666    0.0026   0.0002  -0.00001  0.00000   -0.00
 sum  20.2627   3.8944   -0.2224  -0.0043   0.01222 -0.00008    -0.79 v+c   -0.41
 E_band         2.23388042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0006  -0.0002  -0.00000  0.00000    -1.37 s      1.25
  p    2.1341   0.7211    0.0014  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9375   3.5947   -0.0700  -0.0131   0.00346  0.00019     0.10 cor    1.24
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5433   4.9860   -0.0655  -0.0136   0.00345  0.00018    -1.28 v+c   -0.04
 E_band         2.88150303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.77 s      1.96
  p    2.0652   0.7643    0.0026  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5889   4.5968    0.0660  -0.0202  -0.00230  0.00017     0.15 cor    1.95
  f    0.3357   0.0605    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  16.1134   6.0630    0.0716  -0.0209  -0.00230  0.00017    -1.62 v+c    0.33
 E_band         3.50840598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0028   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.3041   1.5378    0.0076  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0026  -0.0005   0.00027 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0078  -0.0006   0.00017 -0.00000     0.31 v+c    0.32
 E_band         1.25933776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0000  -0.00000  0.00000    -0.18 s      0.07
  p    1.6824   0.7343    0.0047  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0775  -0.0006  -0.00381  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8707   3.9424    0.0845  -0.0012  -0.00396  0.00001    -0.17 v+c   -0.10
 E_band         2.15475969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0022   0.0000  -0.00000 -0.00000     0.13 s     -0.33
  p    1.6107   0.7912    0.0053  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8824   3.5849    0.1469   0.0038  -0.00552 -0.00014    -0.05 cor   -0.33
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0036   5.0325    0.1546   0.0034  -0.00566 -0.00014     0.09 v+c   -0.25
 E_band         2.79586541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0006  -0.00000 -0.00000     3.23 s     -5.74
  p    1.6032   0.8217    0.0048   0.0005  -0.00015 -0.00000    -0.01 ns     0.02
  d   21.6444   4.6092    0.2924   0.0584   0.01611 -0.00094    -0.61 cor   -5.72
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7524   6.1126    0.2997   0.0594   0.01597 -0.00095     2.60 v+c   -3.11
 E_band         3.44864796 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2911   9.0000             0.0052           -0.00018
 E_band         4.87956453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960340603978754     
 <SCF>:   QEL    21.894355842116191     
 <SCF>:   QEL    22.985998519333741     
 <SCF>:   QEL    24.062956085653809     
 <SCF>:   QEL    13.017557570333459     
 <SCF>:   QEL    21.942438609634866     
 <SCF>:   QEL    23.032464292789541     
 <SCF>:   QEL    24.112562879787856     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455542

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.4343D-05     B =  1.1983D-05
     rms-error for type  2:  V =  1.1147D-05     B =  4.7734D-06
     rms-error for type  3:  V =  1.2918D-05     B =  5.0098D-05
     rms-error for type  4:  V =  4.5578D-06     B =  8.0744D-05
     rms-error for type  5:  V =  1.7125D-05     B =  8.1444D-06
     rms-error for type  6:  V =  7.0014D-06     B =  1.0407D-05
     rms-error for type  7:  V =  1.7007D-05     B =  4.9528D-05
     rms-error for type  8:  V =  1.3806D-05     B =  1.3864D-04
     iter. 182     average:  V =  1.7125D-05     B =  1.3864D-04

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 182 ERR 0.171E-04 0.139E-03 EF  0.70087 -0.00000 D  27.291 M   0.0052  -0.0002
     ETOT      -3090.30455542    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.750477     2     4    core     -
          Al     1  13   2  p  1/2      -3.993537
          Al     1  13   2  p  3/2      -3.961217     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106675
          V      3  23   2  p  3/2     -35.586382     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202534     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771736     2     4    core     -
          Al     5  13   2  p  1/2      -4.015054
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013570     2     4    core     -
          V      7  23   2  p  1/2     -36.137840
          V      7  23   2  p  3/2     -35.617551     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221472     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065790     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754090
          Cr     8  24   2  p  3/2     -40.120490     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472679
          Cr     8  24   3  p  3/2      -2.395884     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633504      -345271.209    -0.997
   1   1s1/2  1/2  -1   2    -109.38633008       345271.213     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048002       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75047462        23336.120     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96122054        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121841        -1181.410    -0.333
   1   2p1/2 -1/2   1   5      -3.99353628        -6004.604     0.333
   1   2p3/2  1/2  -2   2      -3.96121628         1181.020     0.333
   1   2p1/2  1/2   1   2      -3.99353841         6004.994    -0.333
   1   2p3/2  3/2  -2   2      -3.96121415         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635180     -1761355.700    -0.992
   2   1s1/2  1/2  -1   2    -355.61634944      1761355.713     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674588      -154129.876    -0.999
   2   2s1/2  1/2  -1   3     -38.12666414       154130.311     0.999
                                                      0.436    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961451       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959268        -8616.627    -0.333
   2   2p1/2 -1/2   1   5     -31.68257304       -45067.131     0.332
   2   2p3/2  1/2  -2   3     -31.25957085         8614.393     0.333
   2   2p1/2  1/2   1   3     -31.68259445        45069.290    -0.332
   2   2p3/2  3/2  -2   2     -31.25954903        25846.566     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478474       -21218.307    -1.000
   2   3s1/2  1/2  -1   3      -3.36454509        21218.244     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.63301676        -2965.639    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293749         -992.677    -0.329
   2   3p1/2 -1/2   1   5      -1.68093903        -5181.731     0.329
   2   3p3/2  1/2  -2   3      -1.63285849          984.469     0.338
   2   3p1/2  1/2   1   3      -1.68101814         5189.954    -0.337
   2   3p3/2  3/2  -2   3      -1.63277975         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.383
                                      (S)             0.386
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000191

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700842     -2023733.237    -0.991
   3   1s1/2  1/2  -1   2    -392.02700520      2023733.284     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98246505      -180157.165    -0.998
   3   2s1/2  1/2  -1   3     -42.98215284       180158.875     0.998
                                                      1.710    -0.000

   3   2p3/2 -3/2  -2   9     -35.58650502       -30275.980    -0.998
   3   2p3/2 -1/2  -2   3     -35.58642286       -10096.050    -0.332
   3   2p1/2 -1/2   1   5     -36.10663437       -53009.663     0.331
   3   2p3/2  1/2  -2   3     -35.58634072        10088.039     0.333
   3   2p1/2  1/2   1   3     -36.10671482        53017.381    -0.332
   3   2p3/2  3/2  -2   3     -35.58625861        30276.269     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92988758       -25385.889    -1.000
   3   3s1/2  1/2  -1   3      -3.92907500        25385.364     1.000
                                                     -0.525     0.000

   3   3p3/2 -3/2  -2  14      -2.01242558        -3598.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215806        -1212.889    -0.322
   3   3p1/2 -1/2   1   5      -2.07331299        -6307.675     0.321
   3   3p3/2  1/2  -2   3      -2.01189287         1186.684     0.345
   3   3p1/2  1/2   1   3      -2.07357897         6334.000    -0.344
   3   3p3/2  3/2  -2   3      -2.01162994         3598.556     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.224
                                      (S)             1.231
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000248

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253651     -2312158.986    -0.990
   4   1s1/2  1/2  -1   2    -430.20253073      2312159.085     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.04838365      -209107.216    -0.998
   4   2s1/2  1/2  -1   3     -48.04780843       209110.403     0.998
                                                      3.187    -0.000

   4   2p3/2 -3/2  -2   9     -40.10293155       -35186.174    -0.998
   4   2p3/2 -1/2  -2   3     -40.10278093       -11735.832    -0.332
   4   2p1/2 -1/2   1   5     -40.73622303       -61876.196     0.331
   4   2p3/2  1/2  -2   3     -40.10263038        11721.812     0.333
   4   2p1/2  1/2   1   3     -40.73637028        61889.669    -0.332
   4   2p3/2  3/2  -2   3     -40.10247990        35186.712     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48845194       -29939.456    -1.000
   4   3s1/2  1/2  -1   3      -4.48709799        29938.098     1.000
                                                     -1.358     0.000

   4   3p3/2 -3/2  -2  14      -2.38150071        -4284.259    -1.000
   4   3p3/2 -1/2  -2   4      -2.38105658        -1449.258    -0.318
   4   3p1/2 -1/2   1   5      -2.45732706        -7540.437     0.318
   4   3p3/2  1/2  -2   3      -2.38061757         1407.853     0.348
   4   3p1/2  1/2   1   3      -2.45776802         7582.148    -0.348
   4   3p3/2  3/2  -2   3      -2.38018353         4283.954     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.920
                                      (S)             1.929
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000164

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524361      -345275.713    -0.997
   5   1s1/2  1/2  -1   2    -109.41524489       345275.718     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173588       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173616        23352.231     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269651        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269655        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505439        -6011.265     0.333
   5   2p3/2  1/2  -2   6      -3.98269658         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505435         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269662         3547.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000156     -1761353.550    -0.992
   6   1s1/2  1/2  -1   2    -355.64999858      1761353.563     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295905      -154128.581    -0.999
   6   2s1/2  1/2  -1   2     -38.16294952       154128.619     0.999
                                                      0.038    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556196       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555903        -8615.424    -0.333
   6   2p1/2 -1/2   1   5     -31.71854407       -45066.805     0.332
   6   2p3/2  1/2  -2   3     -31.29555611         8615.124     0.333
   6   2p1/2  1/2   1   3     -31.71854696        45067.098    -0.332
   6   2p3/2  3/2  -2   2     -31.29555318        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336544       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333487        21260.967     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935723        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934646         -992.404    -0.333
   6   3p1/2 -1/2   1   5      -1.70761835        -5202.197     0.332
   6   3p3/2  1/2  -2   3      -1.65933570          991.288     0.334
   6   3p1/2  1/2   1   3      -1.70762907         5203.305    -0.334
   6   3p3/2  3/2  -2   3      -1.65932494         2975.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000056

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756745     -2023733.668    -0.991
   7   1s1/2  1/2  -1   2    -392.05756562      2023733.665     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01352569      -180158.355    -0.998
   7   2s1/2  1/2  -1   3     -43.01361387       180157.859     0.998
                                                     -0.496     0.000

   7   2p3/2 -3/2  -2   9     -35.61751695       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.61753978       -10090.875    -0.333
   7   2p1/2 -1/2   1   5     -36.13785155       -53014.299     0.332
   7   2p3/2  1/2  -2   3     -35.61756261        10093.101     0.333
   7   2p1/2  1/2   1   3     -36.13782922        53012.158    -0.332
   7   2p3/2  3/2  -2   2     -35.61758544        30275.922     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95572281       -25417.312    -1.000
   7   3s1/2  1/2  -1   3      -3.95594847        25417.487     1.000
                                                      0.175    -0.000

   7   3p3/2 -3/2  -2  14      -2.03673648        -3606.368    -1.000
   7   3p3/2 -1/2  -2   3      -2.03680935        -1198.542    -0.336
   7   3p1/2 -1/2   1   5      -2.09845896        -6337.907     0.336
   7   3p3/2  1/2  -2   3      -2.03688239         1205.756     0.330
   7   3p1/2  1/2   1   3      -2.09838565         6330.649    -0.330
   7   3p3/2  3/2  -2   3      -2.03695561         3606.412     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.322
                                      (S)            -0.324
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000039

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146749     -2312162.740    -0.990
   8   1s1/2  1/2  -1   2    -430.22147598      2312162.460     0.990
                                                     -0.280     0.000

   8   2s1/2 -1/2  -1   7     -48.06493410      -209115.215    -0.998
   8   2s1/2  1/2  -1   3     -48.06664648       209105.684     0.998
                                                     -9.531     0.000

   8   2p3/2 -3/2  -2   9     -40.11981907       -35187.673    -0.998
   8   2p3/2 -1/2  -2   3     -40.12026560       -11708.202    -0.334
   8   2p1/2 -1/2   1   5     -40.75430882       -61903.627     0.333
   8   2p3/2  1/2  -2   3     -40.12071274        11749.840     0.331
   8   2p1/2  1/2   1   3     -40.75387157        61863.623    -0.330
   8   2p3/2  3/2  -2   3     -40.12116051        35186.063     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.50164426       -29952.614    -1.000
   8   3s1/2  1/2  -1   3      -4.50565773        29956.766     1.000
                                                      4.152    -0.000

   8   3p3/2 -3/2  -2  14      -2.39393350        -4287.925    -1.000
   8   3p3/2 -1/2  -2   4      -2.39519009        -1372.668    -0.377
   8   3p1/2 -1/2   1   5      -2.47337504        -7626.316     0.377
   8   3p3/2  1/2  -2   4      -2.39648863         1495.356     0.287
   8   3p1/2  1/2   1   4      -2.47207053         7502.689    -0.287
   8   3p3/2  3/2  -2   3      -2.39783359         4288.864     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.635
                                      (S)            -5.659
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000371


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341263789
                  INT       -0.0341263789     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000510778
                  INT       -0.0000510778     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018570
                  INT        0.0000018570     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119333403
                  INT       -0.0119333403     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004856109
                  INT       -0.0004856109     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000228280
                  INT       -0.0000228280     RAT   1.0000000000
 IT   3  charge   DNS        0.0100760780
                  INT        0.0100760780     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011168213
                  INT       -0.0011168213     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000182115
                  INT        0.0000182115     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370329
                  INT        0.0164370329     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009632681
                  INT       -0.0009632681     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000035114
                  INT       -0.0000035114     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338874698
                  INT       -0.0338874698     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000859820
                  INT       -0.0000859820     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004051
                  INT        0.0000004051     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561921900
                  INT       -0.0561921900     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002852285
                  INT       -0.0002852285     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012378
                  INT        0.0000012378     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559500987
                  INT       -0.0559500987     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000915494
                  INT       -0.0000915494     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000273310
                  INT       -0.0000273310     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451908506
                  INT       -0.0451908506     RAT   1.0000000000
 IT   8  spin     DNS        0.0014532326
                  INT        0.0014532326     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001547544
                  INT       -0.0001547544     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999408
 <SCF>:     TOTDOSEF    27.2910108399  TOTDOSEFX   27.2910108399

 <CHRDNS>:  TOTNOS       8.9999999408  DQ          -0.0000000592
 <CHRDNS>:  TOTDOS      27.2910108399  TOTDOSX     27.2910108399


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086927


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.3714   1.5323    0.0079  -0.0003   0.00012 -0.00001    -0.00 ns     0.00
  d    1.3434   0.3159    0.0123   0.0002  -0.00027 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0027   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0235   0.0000  -0.00019 -0.00000    -0.42 v+c   -0.41
 E_band         1.28608158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.77 s      0.39
  p    2.3169   0.6544   -0.0015  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   17.4581   2.6102   -0.2204  -0.0040   0.01207 -0.00007    -0.00 cor    0.38
  f    0.3589   0.0666    0.0025   0.0001  -0.00001  0.00000   -0.00
 sum  20.2626   3.8944   -0.2189  -0.0043   0.01203 -0.00008    -0.78 v+c   -0.40
 E_band         2.23388045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.35 s      1.23
  p    2.1341   0.7211    0.0014  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9374   3.5947   -0.0689  -0.0129   0.00341  0.00018     0.10 cor    1.22
  f    0.3474   0.0633    0.0025   0.0001  -0.00002  0.00000   -0.00
 sum  18.5432   4.9860   -0.0644  -0.0134   0.00340  0.00018    -1.26 v+c   -0.04
 E_band         2.88150293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0006  -0.0003  -0.00000  0.00000    -1.74 s      1.93
  p    2.0652   0.7643    0.0026  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5889   4.5968    0.0648  -0.0198  -0.00225  0.00017     0.15 cor    1.92
  f    0.3357   0.0605    0.0024   0.0001  -0.00002  0.00000   -0.00
 sum  16.1133   6.0630    0.0704  -0.0205  -0.00225  0.00017    -1.60 v+c    0.32
 E_band         3.50840586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0027   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.3041   1.5378    0.0075  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0026  -0.0004   0.00026 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6045   3.0176    0.0077  -0.0006   0.00016 -0.00000     0.30 v+c    0.31
 E_band         1.25933761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0021  -0.0000  -0.00000  0.00000    -0.18 s      0.07
  p    1.6824   0.7343    0.0046  -0.0004  -0.00016  0.00000     0.01 ns    -0.00
  d   10.6689   2.5892    0.0763  -0.0006  -0.00375  0.00001     0.00 cor    0.07
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8706   3.9424    0.0832  -0.0012  -0.00390  0.00001    -0.17 v+c   -0.10
 E_band         2.15475941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0021   0.0000  -0.00000 -0.00000     0.13 s     -0.32
  p    1.6107   0.7912    0.0052  -0.0003  -0.00016  0.00000     0.00 ns     0.00
  d   15.8823   3.5849    0.1446   0.0037  -0.00543 -0.00014    -0.05 cor   -0.32
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0035   5.0325    0.1521   0.0033  -0.00557 -0.00014     0.08 v+c   -0.24
 E_band         2.79586516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0022   0.0005  -0.00000 -0.00000     3.18 s     -5.66
  p    1.6032   0.8217    0.0047   0.0005  -0.00015 -0.00000    -0.01 ns     0.02
  d   21.6446   4.6092    0.2880   0.0576   0.01587 -0.00093    -0.60 cor   -5.63
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7525   6.1126    0.2952   0.0585   0.01574 -0.00093     2.57 v+c   -3.07
 E_band         3.44864908 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2910   9.0000             0.0051           -0.00017
 E_band         4.87956447 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960340747879258     
 <SCF>:   QEL    21.894355703365250     
 <SCF>:   QEL    22.985998495428547     
 <SCF>:   QEL    24.062955734538921     
 <SCF>:   QEL    13.017557308880018     
 <SCF>:   QEL    21.942438380831771     
 <SCF>:   QEL    23.032464283006664     
 <SCF>:   QEL    24.112563551832658     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455541

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.1653D-05     B =  1.2359D-05
     rms-error for type  2:  V =  8.1705D-06     B =  6.5550D-06
     rms-error for type  3:  V =  1.2464D-05     B =  4.8096D-05
     rms-error for type  4:  V =  1.5341D-06     B =  8.0493D-05
     rms-error for type  5:  V =  1.3802D-05     B =  7.4820D-06
     rms-error for type  6:  V =  5.4260D-06     B =  1.0151D-05
     rms-error for type  7:  V =  1.6439D-05     B =  5.2151D-05
     rms-error for type  8:  V =  1.7468D-05     B =  1.3653D-04
     iter. 183     average:  V =  1.7468D-05     B =  1.3653D-04

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 183 ERR 0.175E-04 0.137E-03 EF  0.70087  0.00000 D  27.291 M   0.0051  -0.0002
     ETOT      -3090.30455541    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386333     2     2    core     -
          Al     1  13   2  s  1/2      -6.750479     2     4    core     -
          Al     1  13   2  p  1/2      -3.993539
          Al     1  13   2  p  3/2      -3.961219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364665     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680978
          Ti     2  22   3  p  3/2      -1.632898     6    18    core     -

          V      3  23   1  s  1/2    -392.027004     2     2    core     -
          V      3  23   2  s  1/2     -42.982308     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586381     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202532     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736296
          Cr     4  24   2  p  3/2     -40.102705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487775     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380842     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650004     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057570     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098422
          V      7  23   3  p  3/2      -2.036846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221458     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065786     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754084
          Cr     8  24   2  p  3/2     -40.120484     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503653     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472680
          Cr     8  24   3  p  3/2      -2.395885     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633569      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38633106       345271.214     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048119       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75047614        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122159        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96121960        -1181.397    -0.333
   1   2p1/2 -1/2   1   5      -3.99353761        -6004.616     0.333
   1   2p3/2  1/2  -2   2      -3.96121761         1181.032     0.333
   1   2p1/2  1/2   1   2      -3.99353960         6004.981    -0.333
   1   2p3/2  3/2  -2   2      -3.96121562         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634844     -1761355.698    -0.992
   2   1s1/2  1/2  -1   2    -355.61634626      1761355.710     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.12674309      -154129.880    -0.999
   2   2s1/2  1/2  -1   3     -38.12666422       154130.301     0.999
                                                      0.421    -0.000

   2   2p3/2 -3/2  -2  10     -31.25961178       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.25959073        -8616.587    -0.333
   2   2p1/2 -1/2   1   5     -31.68257184       -45067.168     0.332
   2   2p3/2  1/2  -2   3     -31.25956968         8614.432     0.333
   2   2p1/2  1/2   1   3     -31.68259249        45069.250    -0.332
   2   2p3/2  3/2  -2   2     -31.25954864        25846.564     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36478026       -21218.305    -1.000
   2   3s1/2  1/2  -1   3      -3.36454887        21218.245     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.63301233        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293580         -992.534    -0.329
   2   3p1/2 -1/2   1   5      -1.68094001        -5181.875     0.329
   2   3p3/2  1/2  -2   3      -1.63285951          984.608     0.337
   2   3p1/2  1/2   1   3      -1.68101641         5189.815    -0.337
   2   3p3/2  3/2  -2   3      -1.63278347         2965.622     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.370
                                      (S)             0.373
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000185

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700511     -2023733.235    -0.991
   3   1s1/2  1/2  -1   2    -392.02700208      2023733.279     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98245590      -180157.205    -0.998
   3   2s1/2  1/2  -1   3     -42.98215986       180158.827     0.998
                                                      1.621    -0.000

   3   2p3/2 -3/2  -2   9     -35.58649734       -30275.986    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641943       -10095.841    -0.332
   3   2p1/2 -1/2   1   5     -36.10663514       -53009.862     0.331
   3   2p3/2  1/2  -2   3     -35.58634155        10088.246     0.333
   3   2p1/2  1/2   1   3     -36.10671141        53017.180    -0.332
   3   2p3/2  3/2  -2   3     -35.58626369        30276.261     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92986665       -25385.875    -1.000
   3   3s1/2  1/2  -1   3      -3.92909616        25385.376     1.000
                                                     -0.499     0.000

   3   3p3/2 -3/2  -2  14      -2.01240506        -3598.676    -1.000
   3   3p3/2 -1/2  -2   4      -2.01215152        -1212.185    -0.322
   3   3p1/2 -1/2   1   5      -2.07331975        -6308.382     0.322
   3   3p3/2  1/2  -2   3      -2.01190007         1187.338     0.344
   3   3p1/2  1/2   1   3      -2.07357194         6333.343    -0.344
   3   3p3/2  3/2  -2   3      -2.01165066         3598.559     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.161
                                      (S)             1.167
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000235

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253433     -2312158.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20252892      2312159.080     0.990
                                                      0.094    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836504      -209107.312    -0.998
   4   2s1/2  1/2  -1   3     -48.04782532       209110.303     0.998
                                                      2.991    -0.000

   4   2p3/2 -3/2  -2   9     -40.10291662       -35186.190    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277530       -11735.398    -0.332
   4   2p1/2 -1/2   1   5     -40.73622657       -61876.611     0.331
   4   2p3/2  1/2  -2   3     -40.10263405        11722.244     0.333
   4   2p1/2  1/2   1   3     -40.73636473        61889.253    -0.332
   4   2p3/2  3/2  -2   3     -40.10249285        35186.695     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48841047       -29939.412    -1.000
   4   3s1/2  1/2  -1   3      -4.48714000        29938.139     1.000
                                                     -1.274     0.000

   4   3p3/2 -3/2  -2  14      -2.38146038        -4284.250    -1.000
   4   3p3/2 -1/2  -2   4      -2.38104391        -1447.920    -0.319
   4   3p1/2 -1/2   1   5      -2.45734030        -7541.785     0.319
   4   3p3/2  1/2  -2   3      -2.38063196         1409.067     0.347
   4   3p1/2  1/2   1   3      -2.45775408         7580.924    -0.347
   4   3p3/2  3/2  -2   3      -2.38022439         4283.963     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.803
                                      (S)             1.811
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000154

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524380      -345275.714    -0.997
   5   1s1/2  1/2  -1   2    -109.41524501       345275.719     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173651       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173678        23352.230     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269705        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269709        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505493        -6011.265     0.333
   5   2p3/2  1/2  -2   6      -3.98269713         1182.503     0.333
   5   2p1/2  1/2   1   3      -4.01505489         6011.256    -0.333
   5   2p3/2  3/2  -2   1      -3.98269716         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000518     -1761353.554    -0.992
   6   1s1/2  1/2  -1   2    -355.65000235      1761353.567     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295938      -154128.589    -0.999
   6   2s1/2  1/2  -1   2     -38.16295091       154128.621     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556267       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556004        -8615.409    -0.333
   6   2p1/2 -1/2   1   5     -31.71854539       -45066.821     0.332
   6   2p3/2  1/2  -2   3     -31.29555742         8615.140     0.333
   6   2p1/2  1/2   1   3     -31.71854799        45067.086    -0.332
   6   2p3/2  3/2  -2   2     -31.29555479        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336382       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333652        21260.966     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935561        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934597         -992.346    -0.333
   6   3p1/2 -1/2   1   5      -1.70761896        -5202.255     0.333
   6   3p3/2  1/2  -2   3      -1.65933632          991.346     0.334
   6   3p1/2  1/2   1   3      -1.70762857         5203.247    -0.334
   6   3p3/2  3/2  -2   3      -1.65932668         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000052

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757135     -2023733.671    -0.991
   7   1s1/2  1/2  -1   2    -392.05756963      2023733.669     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01353099      -180158.338    -0.998
   7   2s1/2  1/2  -1   3     -43.01361122       180157.887     0.998
                                                     -0.451     0.000

   7   2p3/2 -3/2  -2   9     -35.61752167       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754243       -10090.976    -0.333
   7   2p1/2 -1/2   1   5     -36.13785218       -53014.204     0.332
   7   2p3/2  1/2  -2   3     -35.61756320        10093.001     0.333
   7   2p1/2  1/2   1   3     -36.13783187        53012.257    -0.332
   7   2p3/2  3/2  -2   2     -35.61758397        30275.927     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95573320       -25417.319    -1.000
   7   3s1/2  1/2  -1   3      -3.95593842        25417.479     1.000
                                                      0.159    -0.000

   7   3p3/2 -3/2  -2  14      -2.03674663        -3606.370    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681290        -1198.866    -0.336
   7   3p1/2 -1/2   1   5      -2.09845581        -6337.581     0.336
   7   3p3/2  1/2  -2   3      -2.03687931         1205.425     0.330
   7   3p1/2  1/2   1   3      -2.09838915         6330.982    -0.330
   7   3p3/2  3/2  -2   3      -2.03694587         3606.410     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.293
                                      (S)            -0.294
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000035

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22145383     -2312162.719    -0.990
   8   1s1/2  1/2  -1   2    -430.22146182      2312162.455     0.990
                                                     -0.263     0.000

   8   2s1/2 -1/2  -1   7     -48.06498088      -209114.907    -0.998
   8   2s1/2  1/2  -1   3     -48.06659016       209105.950     0.998
                                                     -8.957     0.000

   8   2p3/2 -3/2  -2   9     -40.11985358       -35187.620    -0.998
   8   2p3/2 -1/2  -2   3     -40.12027327       -11709.446    -0.334
   8   2p1/2 -1/2   1   5     -40.75428963       -61902.422     0.333
   8   2p3/2  1/2  -2   3     -40.12069349        11748.577     0.331
   8   2p1/2  1/2   1   3     -40.75387870        61864.827    -0.330
   8   2p3/2  3/2  -2   3     -40.12111426        35186.107     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.50176680       -29952.736    -1.000
   8   3s1/2  1/2  -1   3      -4.50553851        29956.639     1.000
                                                      3.903    -0.000

   8   3p3/2 -3/2  -2  14      -2.39405252        -4287.952    -1.000
   8   3p3/2 -1/2  -2   4      -2.39523583        -1375.840    -0.375
   8   3p1/2 -1/2   1   5      -2.47333221        -7623.115     0.374
   8   3p3/2  1/2  -2   4      -2.39645630         1491.122     0.290
   8   3p1/2  1/2   1   4      -2.47210612         7506.951    -0.290
   8   3p3/2  3/2  -2   3      -2.39771766         4288.835     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.295
                                      (S)            -5.317
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000349


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341267730
                  INT       -0.0341267730     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000478275
                  INT       -0.0000478275     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017421
                  INT        0.0000017421     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119314114
                  INT       -0.0119314114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004586496
                  INT       -0.0004586496     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000212514
                  INT       -0.0000212514     RAT   1.0000000000
 IT   3  charge   DNS        0.0100762019
                  INT        0.0100762019     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010499385
                  INT       -0.0010499385     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000171762
                  INT        0.0000171762     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370343
                  INT        0.0164370343     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009046135
                  INT       -0.0009046135     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032533
                  INT       -0.0000032533     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338875976
                  INT       -0.0338875976     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000807406
                  INT       -0.0000807406     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003763
                  INT        0.0000003763     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561928563
                  INT       -0.0561928563     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002676459
                  INT       -0.0002676459     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011594
                  INT        0.0000011594     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559516387
                  INT       -0.0559516387     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000860467
                  INT       -0.0000860467     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000255770
                  INT       -0.0000255770     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451967955
                  INT       -0.0451967955     RAT   1.0000000000
 IT   8  spin     DNS        0.0013672017
                  INT        0.0013672017     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001454147
                  INT       -0.0001454147     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005312
 <SCF>:     TOTDOSEF    27.2907805363  TOTDOSEFX   27.2907805363

 <CHRDNS>:  TOTNOS       9.0000005312  DQ           0.0000005312
 <CHRDNS>:  TOTDOS      27.2907805363  TOTDOSX     27.2907805363


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000053 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70086925


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0006  -0.0001  -0.00000  0.00000    -0.38 s      0.00
  p    1.3714   1.5323    0.0074  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0116   0.0002  -0.00026 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0025   0.0002  -0.00004  0.00000   -0.00
 sum   3.1740   2.9603    0.0221   0.0000  -0.00018 -0.00000    -0.39 v+c   -0.39
 E_band         1.28608115 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0005  -0.0001  -0.00000  0.00000    -0.73 s      0.37
  p    2.3169   0.6544   -0.0014  -0.0003  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4577   2.6102   -0.2067  -0.0038   0.01133 -0.00007    -0.00 cor    0.37
  f    0.3589   0.0666    0.0024   0.0001  -0.00001  0.00000   -0.00
 sum  20.2621   3.8944   -0.2052  -0.0041   0.01130 -0.00007    -0.74 v+c   -0.37
 E_band         2.23388112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.27 s      1.17
  p    2.1340   0.7211    0.0014  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9371   3.5947   -0.0642  -0.0122   0.00317  0.00017     0.09 cor    1.16
  f    0.3474   0.0633    0.0023   0.0001  -0.00002  0.00000   -0.00
 sum  18.5428   4.9860   -0.0599  -0.0127   0.00316  0.00017    -1.19 v+c   -0.03
 E_band         2.88150243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0005  -0.0003  -0.00000  0.00000    -1.63 s      1.81
  p    2.0651   0.7643    0.0025  -0.0005   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5886   4.5968    0.0610  -0.0186  -0.00211  0.00016     0.14 cor    1.80
  f    0.3357   0.0605    0.0023   0.0001  -0.00002  0.00000   -0.00
 sum  16.1131   6.0630    0.0663  -0.0193  -0.00211  0.00016    -1.50 v+c    0.30
 E_band         3.50840620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0026   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.3041   1.5378    0.0071  -0.0001  -0.00011  0.00000     0.00 ns     0.00
  d    1.7613   0.3788   -0.0024  -0.0004   0.00025 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6044   3.0176    0.0073  -0.0005   0.00015 -0.00000     0.28 v+c    0.29
 E_band         1.25933703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0019  -0.0000  -0.00000  0.00000    -0.17 s      0.06
  p    1.6824   0.7343    0.0044  -0.0003  -0.00015  0.00000     0.00 ns    -0.00
  d   10.6688   2.5892    0.0719  -0.0006  -0.00352  0.00000     0.00 cor    0.06
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8704   3.9424    0.0784  -0.0011  -0.00366  0.00001    -0.16 v+c   -0.10
 E_band         2.15475803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0020   0.0000  -0.00000 -0.00000     0.12 s     -0.29
  p    1.6107   0.7912    0.0049  -0.0003  -0.00015  0.00000     0.00 ns     0.00
  d   15.8822   3.5849    0.1358   0.0034  -0.00509 -0.00013    -0.05 cor   -0.29
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0033   5.0325    0.1429   0.0030  -0.00523 -0.00013     0.07 v+c   -0.22
 E_band         2.79586336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0021   0.0005  -0.00000 -0.00000     2.99 s     -5.32
  p    1.6032   0.8217    0.0045   0.0005  -0.00014 -0.00000    -0.01 ns     0.02
  d   21.6451   4.6092    0.2708   0.0541   0.01494 -0.00087    -0.57 cor   -5.29
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7529   6.1126    0.2776   0.0550   0.01481 -0.00088     2.41 v+c   -2.88
 E_band         3.44865225 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2908   9.0000             0.0048           -0.00016
 E_band         4.87956384 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960341839373926     
 <SCF>:   QEL    21.894356129786988     
 <SCF>:   QEL    22.985998301242411     
 <SCF>:   QEL    24.062956324448979     
 <SCF>:   QEL    13.017556882069805     
 <SCF>:   QEL    21.942437428939758     
 <SCF>:   QEL    23.032463471384204     
 <SCF>:   QEL    24.112563640593532     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455538

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  7.0845D-06     B =  1.2835D-05
     rms-error for type  2:  V =  3.0883D-06     B =  2.3377D-05
     rms-error for type  3:  V =  2.8830D-06     B =  3.5333D-05
     rms-error for type  4:  V =  5.5633D-06     B =  7.3768D-05
     rms-error for type  5:  V =  1.6775D-05     B =  4.5071D-06
     rms-error for type  6:  V =  5.1709D-06     B =  1.0587D-05
     rms-error for type  7:  V =  1.1097D-05     B =  5.8283D-05
     rms-error for type  8:  V =  4.8867D-06     B =  1.3211D-04
     iter. 184     average:  V =  1.6775D-05     B =  1.3211D-04

     execution time for last iteration        13.394 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 184 ERR 0.168E-04 0.132E-03 EF  0.70087 -0.00000 D  27.291 M   0.0048  -0.0002
     ETOT      -3090.30455538    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386335     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682580
          Ti     2  22   2  p  3/2     -31.259578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364664     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680977
          Ti     2  22   3  p  3/2      -1.632897     6    18    core     -

          V      3  23   1  s  1/2    -392.026999     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202529     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048094     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736294
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650009     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057576     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137844
          V      7  23   2  p  3/2     -35.617555     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065781     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754077
          Cr     8  24   2  p  3/2     -40.120478     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503656     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472683
          Cr     8  24   3  p  3/2      -2.395888     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633658      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633253       345271.214     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048276       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047833        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122300        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122125        -1181.375    -0.333
   1   2p1/2 -1/2   1   5      -3.99353950        -6004.638     0.333
   1   2p3/2  1/2  -2   2      -3.96121950         1181.054     0.333
   1   2p1/2  1/2   1   2      -3.99354125         6004.959    -0.333
   1   2p3/2  3/2  -2   2      -3.96121774         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634379     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634191      1761355.706     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673818      -154129.891    -0.999
   2   2s1/2  1/2  -1   3     -38.12666523       154130.281     0.999
                                                      0.391    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960716       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958771        -8616.505    -0.333
   2   2p1/2 -1/2   1   5     -31.68257039       -45067.245     0.332
   2   2p3/2  1/2  -2   3     -31.25956826         8614.514     0.333
   2   2p1/2  1/2   1   3     -31.68258947        45069.169    -0.332
   2   2p3/2  3/2  -2   2     -31.25954881        25846.560     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477109       -21218.302    -1.000
   2   3s1/2  1/2  -1   3      -3.36455680        21218.247     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.63300326        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293239         -992.238    -0.329
   2   3p1/2 -1/2   1   5      -1.68094216        -5182.171     0.329
   2   3p3/2  1/2  -2   3      -1.63286173          984.896     0.337
   2   3p1/2  1/2   1   3      -1.68101292         5189.526    -0.337
   2   3p3/2  3/2  -2   3      -1.63279127         2965.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.344
                                      (S)             0.347
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000172

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700081     -2023733.233    -0.991
   3   1s1/2  1/2  -1   2    -392.02699814      2023733.273     0.991
                                                      0.040    -0.000

   3   2s1/2 -1/2  -1   7     -42.98243895      -180157.286    -0.998
   3   2s1/2  1/2  -1   3     -42.98217435       180158.735     0.998
                                                      1.450    -0.000

   3   2p3/2 -3/2  -2   9     -35.58648338       -30276.000    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641375       -10095.437    -0.332
   3   2p1/2 -1/2   1   5     -36.10663762       -53010.249     0.331
   3   2p3/2  1/2  -2   3     -35.58634415        10088.649     0.333
   3   2p1/2  1/2   1   3     -36.10670578        53016.789    -0.332
   3   2p3/2  3/2  -2   3     -35.58627456        30276.245     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92982602       -25385.848    -1.000
   3   3s1/2  1/2  -1   3      -3.92913738        25385.402     1.000
                                                     -0.447     0.000

   3   3p3/2 -3/2  -2  14      -2.01236526        -3598.670    -1.000
   3   3p3/2 -1/2  -2   4      -2.01213885        -1210.820    -0.323
   3   3p1/2 -1/2   1   5      -2.07333300        -6309.753     0.323
   3   3p3/2  1/2  -2   3      -2.01191411         1188.614     0.343
   3   3p1/2  1/2   1   3      -2.07355840         6332.061    -0.343
   3   3p3/2  3/2  -2   3      -2.01169101         3598.565     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.037
                                      (S)             1.043
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000210

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253147     -2312158.990    -0.990
   4   1s1/2  1/2  -1   2    -430.20252674      2312159.072     0.990
                                                      0.082    -0.000

   4   2s1/2 -1/2  -1   7     -48.04832928      -209107.501    -0.998
   4   2s1/2  1/2  -1   3     -48.04785908       209110.107     0.998
                                                      2.605    -0.000

   4   2p3/2 -3/2  -2   9     -40.10288816       -35186.222    -0.998
   4   2p3/2 -1/2  -2   3     -40.10276505       -11734.549    -0.332
   4   2p1/2 -1/2   1   5     -40.73623427       -61877.426     0.331
   4   2p3/2  1/2  -2   3     -40.10264199        11723.089     0.333
   4   2p1/2  1/2   1   3     -40.73635463        61888.439    -0.332
   4   2p3/2  3/2  -2   3     -40.10251897        35186.662     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48832923       -29939.328    -1.000
   4   3s1/2  1/2  -1   3      -4.48722218        29938.220     1.000
                                                     -1.107     0.000

   4   3p3/2 -3/2  -2  14      -2.38138137        -4284.231    -1.000
   4   3p3/2 -1/2  -2   4      -2.38101895        -1445.312    -0.321
   4   3p1/2 -1/2   1   5      -2.45736627        -7544.412     0.320
   4   3p3/2  1/2  -2   3      -2.38065996         1411.455     0.346
   4   3p1/2  1/2   1   3      -2.45772686         7578.517    -0.345
   4   3p3/2  3/2  -2   3      -2.38030429         4283.982     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.572
                                      (S)             1.579
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000135

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524375      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524482       345275.720     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173710       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173732        23352.229     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269752        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269754        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505537        -6011.263     0.333
   5   2p3/2  1/2  -2   6      -3.98269757         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505534         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269759         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001019     -1761353.560    -0.992
   6   1s1/2  1/2  -1   2    -355.65000764      1761353.572     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295995      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16295298       154128.624     0.999
                                                      0.026    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556374       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556155        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.71854736       -45066.846     0.332
   6   2p3/2  1/2  -2   3     -31.29555936         8615.163     0.333
   6   2p1/2  1/2   1   2     -31.71854954        45067.067    -0.332
   6   2p3/2  3/2  -2   2     -31.29555717        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336164       -21260.949    -1.000
   6   3s1/2  1/2  -1   3      -3.39333903        21260.964     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935342        -2975.533    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934539         -992.262    -0.333
   6   3p1/2 -1/2   1   5      -1.70761999        -5202.338     0.333
   6   3p3/2  1/2  -2   3      -1.65933736          991.430     0.334
   6   3p1/2  1/2   1   3      -1.70762799         5203.163    -0.334
   6   3p3/2  3/2  -2   3      -1.65932933         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757675     -2023733.676    -0.991
   7   1s1/2  1/2  -1   2    -392.05757524      2023733.674     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354130      -180158.298    -0.998
   7   2s1/2  1/2  -1   2     -43.01360486       180157.940     0.998
                                                     -0.358     0.000

   7   2p3/2 -3/2  -2   9     -35.61753054       -30275.998    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754697       -10091.188    -0.333
   7   2p1/2 -1/2   1   5     -36.13785247       -53014.003     0.332
   7   2p3/2  1/2  -2   3     -35.61756340        10092.790     0.333
   7   2p1/2  1/2   1   2     -36.13783640        53012.463    -0.332
   7   2p3/2  3/2  -2   2     -35.61757984        30275.937     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95575511       -25417.335    -1.000
   7   3s1/2  1/2  -1   3      -3.95591743        25417.462     1.000
                                                      0.127    -0.000

   7   3p3/2 -3/2  -2  14      -2.03676802        -3606.373    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682042        -1199.548    -0.335
   7   3p1/2 -1/2   1   5      -2.09844927        -6336.895     0.335
   7   3p3/2  1/2  -2   3      -2.03687290         1204.732     0.331
   7   3p1/2  1/2   1   3      -2.09839658         6331.679    -0.331
   7   3p3/2  3/2  -2   3      -2.03692548         3606.406     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.230
                                      (S)            -0.232
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000026

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22143706     -2312162.686    -0.990
   8   1s1/2  1/2  -1   2    -430.22144414      2312162.454     0.990
                                                     -0.233     0.000

   8   2s1/2 -1/2  -1   7     -48.06506980      -209114.358    -0.998
   8   2s1/2  1/2  -1   3     -48.06649140       209106.446     0.998
                                                     -7.912     0.000

   8   2p3/2 -3/2  -2   9     -40.11992071       -35187.526    -0.998
   8   2p3/2 -1/2  -2   3     -40.12029150       -11711.714    -0.334
   8   2p1/2 -1/2   1   5     -40.75425904       -61900.232     0.333
   8   2p3/2  1/2  -2   3     -40.12066272        11746.281     0.331
   8   2p1/2  1/2   1   3     -40.75389603        61867.021    -0.330
   8   2p3/2  3/2  -2   3     -40.12103436        35186.190     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50198999       -29952.962    -1.000
   8   3s1/2  1/2  -1   3      -4.50532162        29956.411     1.000
                                                      3.449    -0.000

   8   3p3/2 -3/2  -2  14      -2.39426928        -4288.004    -1.000
   8   3p3/2 -1/2  -2   4      -2.39531841        -1381.695    -0.370
   8   3p1/2 -1/2   1   5      -2.47325513        -7617.209     0.370
   8   3p3/2  1/2  -2   4      -2.39639670         1483.503     0.295
   8   3p1/2  1/2   1   4      -2.47217188         7514.621    -0.295
   8   3p3/2  3/2  -2   3      -2.39750672         4288.784     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.676
                                      (S)            -4.696
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000308


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341274413
                  INT       -0.0341274413     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000419928
                  INT       -0.0000419928     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015311
                  INT        0.0000015311     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119282788
                  INT       -0.0119282788     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004082600
                  INT       -0.0004082600     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000184583
                  INT       -0.0000184583     RAT   1.0000000000
 IT   3  charge   DNS        0.0100762660
                  INT        0.0100762660     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009257742
                  INT       -0.0009257742     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000151994
                  INT        0.0000151994     RAT   1.0000000000
 IT   4  charge   DNS        0.0164369133
                  INT        0.0164369133     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007966559
                  INT       -0.0007966559     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000027183
                  INT       -0.0000027183     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338878227
                  INT       -0.0338878227     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000711443
                  INT       -0.0000711443     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003154
                  INT        0.0000003154     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561940222
                  INT       -0.0561940222     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002358447
                  INT       -0.0002358447     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009785
                  INT        0.0000009785     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559542568
                  INT       -0.0559542568     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000780638
                  INT       -0.0000780638     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000222779
                  INT       -0.0000222779     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452066978
                  INT       -0.0452066978     RAT   1.0000000000
 IT   8  spin     DNS        0.0012075135
                  INT        0.0012075135     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001282951
                  INT       -0.0001282951     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030084
 <SCF>:     TOTDOSEF    27.2904100782  TOTDOSEFX   27.2904100782

 <CHRDNS>:  TOTNOS       9.0000030084  DQ           0.0000030084
 <CHRDNS>:  TOTDOS      27.2904100782  TOTDOSX     27.2904100782


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000301 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.70086914


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0005  -0.0001  -0.00000  0.00000    -0.34 s      0.00
  p    1.3713   1.5323    0.0066  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.3434   0.3159    0.0102   0.0002  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0022   0.0001  -0.00004  0.00000   -0.00
 sum   3.1739   2.9603    0.0195   0.0000  -0.00016 -0.00000    -0.34 v+c   -0.34
 E_band         1.28608005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.65 s      0.35
  p    2.3168   0.6544   -0.0012  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4570   2.6102   -0.1815  -0.0035   0.00998 -0.00006    -0.00 cor    0.34
  f    0.3589   0.0666    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  20.2613   3.8944   -0.1801  -0.0037   0.00995 -0.00006    -0.67 v+c   -0.32
 E_band         2.23388045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.13 s      1.04
  p    2.1339   0.7211    0.0013  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9365   3.5947   -0.0556  -0.0108   0.00277  0.00016     0.08 cor    1.04
  f    0.3474   0.0633    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  18.5422   4.9860   -0.0518  -0.0113   0.00276  0.00015    -1.05 v+c   -0.02
 E_band         2.88150063 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0005  -0.0002  -0.00000  0.00000    -1.43 s      1.58
  p    2.0650   0.7643    0.0022  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5883   4.5968    0.0535  -0.0163  -0.00181  0.00014     0.12 cor    1.57
  f    0.3357   0.0605    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  16.1126   6.0630    0.0582  -0.0168  -0.00181  0.00014    -1.31 v+c    0.26
 E_band         3.50840513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0023   0.0001  -0.00000 -0.00000     0.24 s      0.01
  p    1.3041   1.5378    0.0063  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0021  -0.0004   0.00022 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6043   3.0176    0.0065  -0.0005   0.00014 -0.00000     0.25 v+c    0.26
 E_band         1.25933559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0017  -0.0000  -0.00000  0.00000    -0.14 s      0.05
  p    1.6823   0.7343    0.0039  -0.0003  -0.00013  0.00000     0.00 ns    -0.00
  d   10.6685   2.5892    0.0634  -0.0005  -0.00309  0.00000     0.00 cor    0.05
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8701   3.9424    0.0692  -0.0010  -0.00321  0.00000    -0.14 v+c   -0.08
 E_band         2.15475561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0018   0.0000  -0.00000 -0.00000     0.08 s     -0.23
  p    1.6106   0.7912    0.0044  -0.0002  -0.00013  0.00000     0.00 ns     0.00
  d   15.8819   3.5849    0.1192   0.0028  -0.00447 -0.00011    -0.04 cor   -0.23
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0030   5.0325    0.1256   0.0025  -0.00459 -0.00011     0.05 v+c   -0.18
 E_band         2.79586106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0018   0.0005  -0.00000 -0.00000     2.64 s     -4.70
  p    1.6031   0.8217    0.0040   0.0004  -0.00012 -0.00000    -0.01 ns     0.02
  d   21.6459   4.6092    0.2390   0.0478   0.01323 -0.00077    -0.50 cor   -4.68
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7537   6.1126    0.2450   0.0486   0.01312 -0.00077     2.13 v+c   -2.55
 E_band         3.44865964 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2904   9.0000             0.0042           -0.00014
 E_band         4.87956249 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342800523367     
 <SCF>:   QEL    21.894354304264066     
 <SCF>:   QEL    22.985996996285856     
 <SCF>:   QEL    24.062954992179364     
 <SCF>:   QEL    13.017554847543682     
 <SCF>:   QEL    21.942435832165494     
 <SCF>:   QEL    23.032463612563298     
 <SCF>:   QEL    24.112568018848481     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455533

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  2.6797D-05     B =  1.4058D-05
     rms-error for type  2:  V =  3.0397D-05     B =  5.0977D-05
     rms-error for type  3:  V =  1.5871D-05     B =  1.7161D-05
     rms-error for type  4:  V =  2.4984D-05     B =  6.6878D-05
     rms-error for type  5:  V =  1.2454D-05     B =  3.4539D-06
     rms-error for type  6:  V =  7.5946D-06     B =  1.0986D-05
     rms-error for type  7:  V =  1.7571D-06     B =  7.2009D-05
     rms-error for type  8:  V =  2.4443D-05     B =  1.1994D-04
     iter. 185     average:  V =  3.0397D-05     B =  1.1994D-04

     execution time for last iteration        13.405 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 185 ERR 0.304E-04 0.120E-03 EF  0.70087 -0.00000 D  27.290 M   0.0042  -0.0001
     ETOT      -3090.30455533    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364664     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680977
          Ti     2  22   3  p  3/2      -1.632897     6    18    core     -

          V      3  23   1  s  1/2    -392.027001     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202530     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736295
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650007     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057573     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137843
          V      7  23   2  p  3/2     -35.617554     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221450     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065785     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754082
          Cr     8  24   2  p  3/2     -40.120482     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472683
          Cr     8  24   3  p  3/2      -2.395888     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633643      -345271.210    -0.997
   1   1s1/2  1/2  -1   2    -109.38633231       345271.214     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048228       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047778        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122258        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122080        -1181.378    -0.333
   1   2p1/2 -1/2   1   5      -3.99353902        -6004.635     0.333
   1   2p3/2  1/2  -2   2      -3.96121902         1181.052     0.333
   1   2p1/2  1/2   1   2      -3.99354080         6004.961    -0.333
   1   2p3/2  3/2  -2   2      -3.96121724         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634565     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61634373      1761355.707     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673916      -154129.891    -0.999
   2   2s1/2  1/2  -1   3     -38.12666576       154130.284     0.999
                                                      0.393    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960822       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958864        -8616.511    -0.333
   2   2p1/2 -1/2   1   5     -31.68257121       -45067.240     0.332
   2   2p3/2  1/2  -2   3     -31.25956907         8614.508     0.333
   2   2p1/2  1/2   1   3     -31.68259041        45069.176    -0.332
   2   2p3/2  3/2  -2   2     -31.25954950        25846.561     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477187       -21218.303    -1.000
   2   3s1/2  1/2  -1   3      -3.36455631        21218.247     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.63300403        -2965.638    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293274         -992.260    -0.329
   2   3p1/2 -1/2   1   5      -1.68094210        -5182.149     0.329
   2   3p3/2  1/2  -2   3      -1.63286166          984.874     0.337
   2   3p1/2  1/2   1   3      -1.68101328         5189.547    -0.337
   2   3p3/2  3/2  -2   3      -1.63279078         2965.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.346
                                      (S)             0.349
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000173

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700278     -2023733.235    -0.991
   3   1s1/2  1/2  -1   2    -392.02700007      2023733.275     0.991
                                                      0.040    -0.000

   3   2s1/2 -1/2  -1   7     -42.98244117      -180157.280    -0.998
   3   2s1/2  1/2  -1   3     -42.98217359       180158.746     0.998
                                                      1.466    -0.000

   3   2p3/2 -3/2  -2   9     -35.58648542       -30275.999    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641501       -10095.475    -0.332
   3   2p1/2 -1/2   1   5     -36.10663811       -53010.213     0.331
   3   2p3/2  1/2  -2   3     -35.58634462        10088.611     0.333
   3   2p1/2  1/2   1   3     -36.10670704        53016.827    -0.332
   3   2p3/2  3/2  -2   3     -35.58627425        30276.247     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92982990       -25385.851    -1.000
   3   3s1/2  1/2  -1   3      -3.92913350        25385.400     1.000
                                                     -0.452     0.000

   3   3p3/2 -3/2  -2  14      -2.01236905        -3598.670    -1.000
   3   3p3/2 -1/2  -2   4      -2.01214008        -1210.949    -0.323
   3   3p1/2 -1/2   1   5      -2.07333177        -6309.623     0.323
   3   3p3/2  1/2  -2   3      -2.01191281         1188.492     0.343
   3   3p1/2  1/2   1   3      -2.07355971         6332.183    -0.343
   3   3p3/2  3/2  -2   3      -2.01168720         3598.565     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.049
                                      (S)             1.055
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000213

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253271     -2312158.991    -0.990
   4   1s1/2  1/2  -1   2    -430.20252790      2312159.074     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.04833321      -209107.484    -0.998
   4   2s1/2  1/2  -1   3     -48.04785626       209110.127     0.998
                                                      2.643    -0.000

   4   2p3/2 -3/2  -2   9     -40.10289144       -35186.219    -0.998
   4   2p3/2 -1/2  -2   3     -40.10276656       -11734.632    -0.332
   4   2p1/2 -1/2   1   5     -40.73623403       -61877.347     0.331
   4   2p3/2  1/2  -2   3     -40.10264173        11723.007     0.333
   4   2p1/2  1/2   1   3     -40.73635613        61888.519    -0.332
   4   2p3/2  3/2  -2   3     -40.10251694        35186.666     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48833712       -29939.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48721417        29938.213     1.000
                                                     -1.124     0.000

   4   3p3/2 -3/2  -2  14      -2.38138904        -4284.233    -1.000
   4   3p3/2 -1/2  -2   4      -2.38102137        -1445.565    -0.320
   4   3p1/2 -1/2   1   5      -2.45736372        -7544.157     0.320
   4   3p3/2  1/2  -2   3      -2.38065722         1411.222     0.346
   4   3p1/2  1/2   1   3      -2.45772949         7578.752    -0.346
   4   3p3/2  3/2  -2   3      -2.38029649         4283.980     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.595
                                      (S)             1.602
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000136

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524369      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524476       345275.719     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173685       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173707        23352.230     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269733        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269735        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505517        -6011.263     0.333
   5   2p3/2  1/2  -2   6      -3.98269737         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505515         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269739         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000805     -1761353.558    -0.992
   6   1s1/2  1/2  -1   2    -355.65000548      1761353.570     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295948      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16295227       154128.622     0.999
                                                      0.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556308       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556083        -8615.391    -0.333
   6   2p1/2 -1/2   1   5     -31.71854656       -45066.841     0.332
   6   2p3/2  1/2  -2   3     -31.29555857         8615.159     0.333
   6   2p1/2  1/2   1   2     -31.71854880        45067.069    -0.332
   6   2p3/2  3/2  -2   2     -31.29555631        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336200       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333866        21260.964     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935376        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934548         -992.275    -0.333
   6   3p1/2 -1/2   1   5      -1.70761984        -5202.325     0.333
   6   3p3/2  1/2  -2   3      -1.65933721          991.417     0.334
   6   3p1/2  1/2   1   3      -1.70762808         5203.176    -0.334
   6   3p3/2  3/2  -2   3      -1.65932894         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757406     -2023733.673    -0.991
   7   1s1/2  1/2  -1   2    -392.05757252      2023733.672     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01353937      -180158.299    -0.998
   7   2s1/2  1/2  -1   2     -43.01360451       180157.932     0.998
                                                     -0.367     0.000

   7   2p3/2 -3/2  -2   9     -35.61752861       -30275.998    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754545       -10091.168    -0.333
   7   2p1/2 -1/2   1   5     -36.13785133       -53014.021     0.332
   7   2p3/2  1/2  -2   3     -35.61756229        10092.810     0.333
   7   2p1/2  1/2   1   2     -36.13783486        53012.443    -0.332
   7   2p3/2  3/2  -2   2     -35.61757913        30275.935     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95575294       -25417.333    -1.000
   7   3s1/2  1/2  -1   3      -3.95591932        25417.463     1.000
                                                      0.130    -0.000

   7   3p3/2 -3/2  -2  14      -2.03676591        -3606.373    -1.000
   7   3p3/2 -1/2  -2   3      -2.03681962        -1199.483    -0.336
   7   3p1/2 -1/2   1   5      -2.09844979        -6336.960     0.335
   7   3p3/2  1/2  -2   3      -2.03687342         1204.797     0.331
   7   3p1/2  1/2   1   3      -2.09839579         6331.613    -0.331
   7   3p3/2  3/2  -2   3      -2.03692731         3606.406     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.236
                                      (S)            -0.237
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000027

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144607     -2312162.695    -0.990
   8   1s1/2  1/2  -1   2    -430.22145324      2312162.459     0.990
                                                     -0.236     0.000

   8   2s1/2 -1/2  -1   7     -48.06506375      -209114.425    -0.998
   8   2s1/2  1/2  -1   3     -48.06650529       209106.402     0.998
                                                     -8.023     0.000

   8   2p3/2 -3/2  -2   9     -40.11991744       -35187.538    -0.998
   8   2p3/2 -1/2  -2   3     -40.12029343       -11711.473    -0.334
   8   2p1/2 -1/2   1   5     -40.75426619       -61900.468     0.333
   8   2p3/2  1/2  -2   3     -40.12066985        11746.525     0.331
   8   2p1/2  1/2   1   3     -40.75389809        61866.791    -0.330
   8   2p3/2  3/2  -2   3     -40.12104671        35186.183     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50196624       -29952.942    -1.000
   8   3s1/2  1/2  -1   3      -4.50534465        29956.439     1.000
                                                      3.497    -0.000

   8   3p3/2 -3/2  -2  14      -2.39424619        -4287.999    -1.000
   8   3p3/2 -1/2  -2   4      -2.39530962        -1381.068    -0.370
   8   3p1/2 -1/2   1   5      -2.47326323        -7617.843     0.370
   8   3p3/2  1/2  -2   4      -2.39640303         1484.308     0.294
   8   3p1/2  1/2   1   4      -2.47216479         7513.812    -0.294
   8   3p3/2  3/2  -2   3      -2.39752908         4288.790     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.741
                                      (S)            -4.762
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000312


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341273152
                  INT       -0.0341273152     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000426313
                  INT       -0.0000426313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015534
                  INT        0.0000015534     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119287106
                  INT       -0.0119287106     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004133393
                  INT       -0.0004133393     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000187746
                  INT       -0.0000187746     RAT   1.0000000000
 IT   3  charge   DNS        0.0100763901
                  INT        0.0100763901     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009386353
                  INT       -0.0009386353     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000153945
                  INT        0.0000153945     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372056
                  INT        0.0164372056     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008079967
                  INT       -0.0008079967     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000027687
                  INT       -0.0000027687     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338877610
                  INT       -0.0338877610     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000721594
                  INT       -0.0000721594     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003210
                  INT        0.0000003210     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561937485
                  INT       -0.0561937485     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002392694
                  INT       -0.0002392694     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009930
                  INT        0.0000009930     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559537743
                  INT       -0.0559537743     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000791884
                  INT       -0.0000791884     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000226181
                  INT       -0.0000226181     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452056242
                  INT       -0.0452056242     RAT   1.0000000000
 IT   8  spin     DNS        0.0012240030
                  INT        0.0012240030     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001301018
                  INT       -0.0001301018     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984854
 <SCF>:     TOTDOSEF    27.2904811545  TOTDOSEFX   27.2904811545

 <CHRDNS>:  TOTNOS       8.9999984854  DQ          -0.0000015146
 <CHRDNS>:  TOTDOS      27.2904811545  TOTDOSX     27.2904811545


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000151 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.70086919


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0005  -0.0001  -0.00000  0.00000    -0.34 s      0.00
  p    1.3714   1.5323    0.0067  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0104   0.0002  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0023   0.0001  -0.00004  0.00000   -0.00
 sum   3.1739   2.9603    0.0198   0.0000  -0.00016 -0.00000    -0.35 v+c   -0.34
 E_band         1.28608024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.66 s      0.35
  p    2.3168   0.6544   -0.0012  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4571   2.6102   -0.1841  -0.0035   0.01012 -0.00006    -0.00 cor    0.35
  f    0.3589   0.0666    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  20.2615   3.8944   -0.1828  -0.0037   0.01009 -0.00007    -0.67 v+c   -0.33
 E_band         2.23388176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.14 s      1.05
  p    2.1340   0.7211    0.0013  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9366   3.5947   -0.0566  -0.0110   0.00281  0.00016     0.08 cor    1.05
  f    0.3474   0.0633    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  18.5423   4.9860   -0.0527  -0.0114   0.00280  0.00015    -1.07 v+c   -0.02
 E_band         2.88150176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0005  -0.0003  -0.00000  0.00000    -1.45 s      1.60
  p    2.0651   0.7643    0.0022  -0.0004   0.00002 -0.00001    -0.00 ns    -0.01
  d   13.5883   4.5968    0.0542  -0.0165  -0.00184  0.00014     0.12 cor    1.59
  f    0.3357   0.0605    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  16.1127   6.0630    0.0590  -0.0171  -0.00184  0.00014    -1.33 v+c    0.26
 E_band         3.50840616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0023   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.3041   1.5378    0.0064  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0022  -0.0004   0.00022 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6043   3.0176    0.0065  -0.0005   0.00014 -0.00000     0.25 v+c    0.26
 E_band         1.25933600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0017  -0.0000  -0.00000  0.00000    -0.15 s      0.05
  p    1.6823   0.7343    0.0039  -0.0003  -0.00013  0.00000     0.00 ns    -0.00
  d   10.6686   2.5892    0.0643  -0.0005  -0.00313  0.00000     0.00 cor    0.05
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8702   3.9424    0.0702  -0.0010  -0.00325  0.00000    -0.14 v+c   -0.09
 E_band         2.15475649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0018   0.0000  -0.00000 -0.00000     0.09 s     -0.24
  p    1.6106   0.7912    0.0044  -0.0002  -0.00013  0.00000     0.00 ns     0.00
  d   15.8820   3.5849    0.1209   0.0028  -0.00454 -0.00011    -0.04 cor   -0.24
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0031   5.0325    0.1273   0.0025  -0.00466 -0.00011     0.05 v+c   -0.19
 E_band         2.79586183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0018   0.0005  -0.00000 -0.00000     2.68 s     -4.76
  p    1.6032   0.8217    0.0040   0.0004  -0.00012 -0.00000    -0.01 ns     0.02
  d   21.6458   4.6092    0.2423   0.0485   0.01341 -0.00078    -0.51 cor   -4.74
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7536   6.1126    0.2484   0.0493   0.01330 -0.00078     2.16 v+c   -2.58
 E_band         3.44865635 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2905   9.0000             0.0043           -0.00014
 E_band         4.87956304 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342447063725     
 <SCF>:   QEL    21.894356312847858     
 <SCF>:   QEL    22.985998353294335     
 <SCF>:   QEL    24.062956302890036     
 <SCF>:   QEL    13.017555550099427     
 <SCF>:   QEL    21.942436777888322     
 <SCF>:   QEL    23.032464274863447     
 <SCF>:   QEL    24.112562692324239     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455532

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.6044D-05     B =  1.3987D-05
     rms-error for type  2:  V =  1.2205D-05     B =  4.6429D-05
     rms-error for type  3:  V =  6.9215D-06     B =  2.0052D-05
     rms-error for type  4:  V =  1.4561D-05     B =  6.8282D-05
     rms-error for type  5:  V =  6.9291D-06     B =  3.1655D-06
     rms-error for type  6:  V =  8.4361D-06     B =  1.0646D-05
     rms-error for type  7:  V =  1.4085D-05     B =  7.0496D-05
     rms-error for type  8:  V =  3.9874D-05     B =  1.2060D-04
     iter. 186     average:  V =  3.9874D-05     B =  1.2060D-04

     execution time for last iteration        13.394 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 186 ERR 0.399E-04 0.121E-03 EF  0.70087  0.00000 D  27.290 M   0.0043  -0.0001
     ETOT      -3090.30455532    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682580
          Ti     2  22   2  p  3/2     -31.259578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364664     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680977
          Ti     2  22   3  p  3/2      -1.632897     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202530     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736295
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415245     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650008     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057575     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137844
          V      7  23   2  p  3/2     -35.617555     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221445     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065783     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754079
          Cr     8  24   2  p  3/2     -40.120480     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503656     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472683
          Cr     8  24   3  p  3/2      -2.395888     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633641      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633236       345271.214     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048244       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047803        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122270        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122095        -1181.375    -0.333
   1   2p1/2 -1/2   1   5      -3.99353921        -6004.638     0.333
   1   2p3/2  1/2  -2   2      -3.96121921         1181.055     0.333
   1   2p1/2  1/2   1   2      -3.99354095         6004.958    -0.333
   1   2p3/2  3/2  -2   2      -3.96121746         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634472     -1761355.695    -0.992
   2   1s1/2  1/2  -1   2    -355.61634284      1761355.706     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673841      -154129.892    -0.999
   2   2s1/2  1/2  -1   3     -38.12666587       154130.281     0.999
                                                      0.388    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960749       -25846.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958815        -8616.499    -0.333
   2   2p1/2 -1/2   1   5     -31.68257093       -45067.251     0.332
   2   2p3/2  1/2  -2   3     -31.25956880         8614.519     0.333
   2   2p1/2  1/2   1   3     -31.68258991        45069.164    -0.332
   2   2p3/2  3/2  -2   2     -31.25954946        25846.560     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36477063       -21218.302    -1.000
   2   3s1/2  1/2  -1   3      -3.36455754        21218.247     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.63300281        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293233         -992.217    -0.329
   2   3p1/2 -1/2   1   5      -1.68094249        -5182.192     0.329
   2   3p3/2  1/2  -2   3      -1.63286206          984.916     0.337
   2   3p1/2  1/2   1   3      -1.68101286         5189.506    -0.337
   2   3p3/2  3/2  -2   3      -1.63279200         2965.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.342
                                      (S)             0.345
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000171

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700177     -2023733.234    -0.991
   3   1s1/2  1/2  -1   2    -392.02699911      2023733.274     0.991
                                                      0.040    -0.000

   3   2s1/2 -1/2  -1   7     -42.98243875      -180157.290    -0.998
   3   2s1/2  1/2  -1   3     -42.98217540       180158.733     0.998
                                                      1.443    -0.000

   3   2p3/2 -3/2  -2   9     -35.58648337       -30276.000    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641407       -10095.421    -0.332
   3   2p1/2 -1/2   1   5     -36.10663827       -53010.265     0.331
   3   2p3/2  1/2  -2   3     -35.58634480        10088.665     0.333
   3   2p1/2  1/2   1   3     -36.10670611        53016.774    -0.332
   3   2p3/2  3/2  -2   3     -35.58627554        30276.244     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92982448       -25385.848    -1.000
   3   3s1/2  1/2  -1   3      -3.92913909        25385.403     1.000
                                                     -0.445     0.000

   3   3p3/2 -3/2  -2  14      -2.01236374        -3598.669    -1.000
   3   3p3/2 -1/2  -2   4      -2.01213842        -1210.766    -0.323
   3   3p1/2 -1/2   1   5      -2.07333360        -6309.807     0.323
   3   3p3/2  1/2  -2   3      -2.01191474         1188.664     0.343
   3   3p1/2  1/2   1   3      -2.07355793         6332.010    -0.343
   3   3p3/2  3/2  -2   3      -2.01169268         3598.565     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.032
                                      (S)             1.038
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000209

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253217     -2312158.991    -0.990
   4   1s1/2  1/2  -1   2    -430.20252745      2312159.072     0.990
                                                      0.081    -0.000

   4   2s1/2 -1/2  -1   7     -48.04832853      -209107.508    -0.998
   4   2s1/2  1/2  -1   3     -48.04786063       209110.101     0.998
                                                      2.593    -0.000

   4   2p3/2 -3/2  -2   9     -40.10288770       -35186.223    -0.998
   4   2p3/2 -1/2  -2   3     -40.10276519       -11734.521    -0.332
   4   2p1/2 -1/2   1   5     -40.73623500       -61877.453     0.331
   4   2p3/2  1/2  -2   3     -40.10264272        11723.117     0.333
   4   2p1/2  1/2   1   3     -40.73635477        61888.413    -0.332
   4   2p3/2  3/2  -2   3     -40.10252030        35186.661     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48832660       -29939.326    -1.000
   4   3s1/2  1/2  -1   3      -4.48722495        29938.224     1.000
                                                     -1.102     0.000

   4   3p3/2 -3/2  -2  14      -2.38137882        -4284.230    -1.000
   4   3p3/2 -1/2  -2   4      -2.38101818        -1445.226    -0.321
   4   3p1/2 -1/2   1   5      -2.45736719        -7544.498     0.320
   4   3p3/2  1/2  -2   3      -2.38066093         1411.534     0.346
   4   3p1/2  1/2   1   3      -2.45772602         7578.438    -0.345
   4   3p3/2  3/2  -2   3      -2.38030698         4283.982     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.565
                                      (S)             1.572
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000134

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524398      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524504       345275.719     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173719       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173740        23352.229     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269763        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269765        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505547        -6011.263     0.333
   5   2p3/2  1/2  -2   6      -3.98269767         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505545         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269769         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000949     -1761353.559    -0.992
   6   1s1/2  1/2  -1   2    -355.65000696      1761353.571     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295993      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295294       154128.623     0.999
                                                      0.026    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556365       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556145        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.71854726       -45066.845     0.332
   6   2p3/2  1/2  -2   3     -31.29555926         8615.163     0.333
   6   2p1/2  1/2   1   2     -31.71854943        45067.066    -0.332
   6   2p3/2  3/2  -2   2     -31.29555706        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336180       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333917        21260.964     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935356        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934552         -992.262    -0.333
   6   3p1/2 -1/2   1   5      -1.70762012        -5202.337     0.333
   6   3p3/2  1/2  -2   3      -1.65933749          991.429     0.334
   6   3p1/2  1/2   1   3      -1.70762812         5203.164    -0.334
   6   3p3/2  3/2  -2   3      -1.65932945         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757583     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05757433      2023733.673     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354125      -180158.295    -0.998
   7   2s1/2  1/2  -1   2     -43.01360440       180157.940     0.998
                                                     -0.355     0.000

   7   2p3/2 -3/2  -2   9     -35.61753038       -30275.997    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754670       -10091.193    -0.333
   7   2p1/2 -1/2   1   5     -36.13785208       -53013.998     0.332
   7   2p3/2  1/2  -2   3     -35.61756302        10092.785     0.333
   7   2p1/2  1/2   1   2     -36.13783612        53012.468    -0.332
   7   2p3/2  3/2  -2   2     -35.61757935        30275.937     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95575570       -25417.335    -1.000
   7   3s1/2  1/2  -1   3      -3.95591697        25417.462     1.000
                                                      0.127    -0.000

   7   3p3/2 -3/2  -2  14      -2.03676859        -3606.374    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682064        -1199.564    -0.335
   7   3p1/2 -1/2   1   5      -2.09844915        -6336.878     0.335
   7   3p3/2  1/2  -2   3      -2.03687279         1204.715     0.331
   7   3p1/2  1/2   1   3      -2.09839681         6331.696    -0.331
   7   3p3/2  3/2  -2   3      -2.03692502         3606.406     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.229
                                      (S)            -0.230
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000026

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144131     -2312162.689    -0.990
   8   1s1/2  1/2  -1   2    -430.22144835      2312162.457     0.990
                                                     -0.232     0.000

   8   2s1/2 -1/2  -1   7     -48.06507464      -209114.347    -0.998
   8   2s1/2  1/2  -1   3     -48.06649040       209106.467     0.998
                                                     -7.880     0.000

   8   2p3/2 -3/2  -2   9     -40.11992519       -35187.524    -0.998
   8   2p3/2 -1/2  -2   3     -40.12029446       -11711.785    -0.334
   8   2p1/2 -1/2   1   5     -40.75426051       -61900.166     0.333
   8   2p3/2  1/2  -2   3     -40.12066416        11746.210     0.331
   8   2p1/2  1/2   1   3     -40.75389899        61867.091    -0.330
   8   2p3/2  3/2  -2   3     -40.12103427        35186.193     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50199682       -29952.971    -1.000
   8   3s1/2  1/2  -1   3      -4.50531478        29956.406     1.000
                                                      3.435    -0.000

   8   3p3/2 -3/2  -2  14      -2.39427591        -4288.006    -1.000
   8   3p3/2 -1/2  -2   4      -2.39532085        -1381.879    -0.370
   8   3p1/2 -1/2   1   5      -2.47325266        -7617.025     0.370
   8   3p3/2  1/2  -2   4      -2.39639473         1483.269     0.295
   8   3p1/2  1/2   1   4      -2.47217384         7514.858    -0.295
   8   3p3/2  3/2  -2   3      -2.39750007         4288.783     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.656
                                      (S)            -4.677
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000307


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341274374
                  INT       -0.0341274374     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000418292
                  INT       -0.0000418292     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015247
                  INT        0.0000015247     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119281219
                  INT       -0.0119281219     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004064398
                  INT       -0.0004064398     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000183925
                  INT       -0.0000183925     RAT   1.0000000000
 IT   3  charge   DNS        0.0100763791
                  INT        0.0100763791     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009217958
                  INT       -0.0009217958     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000151294
                  INT        0.0000151294     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370354
                  INT        0.0164370354     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007933069
                  INT       -0.0007933069     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000027028
                  INT       -0.0000027028     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338878113
                  INT       -0.0338878113     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000708494
                  INT       -0.0000708494     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003136
                  INT        0.0000003136     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561939940
                  INT       -0.0561939940     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002348976
                  INT       -0.0002348976     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009718
                  INT        0.0000009718     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559542701
                  INT       -0.0559542701     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000779009
                  INT       -0.0000779009     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000221792
                  INT       -0.0000221792     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452070749
                  INT       -0.0452070749     RAT   1.0000000000
 IT   8  spin     DNS        0.0012023081
                  INT        0.0012023081     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001277622
                  INT       -0.0001277622     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000019281
 <SCF>:     TOTDOSEF    27.2903956847  TOTDOSEFX   27.2903956847

 <CHRDNS>:  TOTNOS       9.0000019281  DQ           0.0000019281
 <CHRDNS>:  TOTDOS      27.2903956847  TOTDOSX     27.2903956847


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000193 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.70086912


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0005  -0.0001  -0.00000  0.00000    -0.33 s      0.00
  p    1.3713   1.5323    0.0065  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0102   0.0002  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0022   0.0001  -0.00004  0.00000   -0.00
 sum   3.1739   2.9603    0.0194   0.0000  -0.00016 -0.00000    -0.34 v+c   -0.34
 E_band         1.28607984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.65 s      0.34
  p    2.3168   0.6544   -0.0012  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4570   2.6102   -0.1807  -0.0034   0.00994 -0.00006    -0.00 cor    0.34
  f    0.3589   0.0666    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  20.2613   3.8944   -0.1794  -0.0037   0.00990 -0.00006    -0.66 v+c   -0.32
 E_band         2.23388176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0005  -0.0002  -0.00000  0.00000    -1.12 s      1.04
  p    2.1339   0.7211    0.0013  -0.0004   0.00001 -0.00001    -0.01 ns    -0.01
  d   15.9365   3.5947   -0.0554  -0.0108   0.00276  0.00015     0.08 cor    1.03
  f    0.3474   0.0633    0.0021   0.0001  -0.00001  0.00000   -0.00
 sum  18.5422   4.9860   -0.0516  -0.0112   0.00275  0.00015    -1.05 v+c   -0.02
 E_band         2.88150135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0005  -0.0002  -0.00000  0.00000    -1.42 s      1.57
  p    2.0650   0.7643    0.0022  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5882   4.5968    0.0532  -0.0162  -0.00180  0.00014     0.12 cor    1.56
  f    0.3357   0.0605    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  16.1126   6.0630    0.0579  -0.0168  -0.00180  0.00014    -1.31 v+c    0.26
 E_band         3.50840587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0022   0.0001  -0.00000 -0.00000     0.24 s      0.01
  p    1.3041   1.5378    0.0063  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0021  -0.0004   0.00022 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6043   3.0176    0.0064  -0.0005   0.00014 -0.00000     0.25 v+c    0.26
 E_band         1.25933568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0017  -0.0000  -0.00000  0.00000    -0.14 s      0.05
  p    1.6823   0.7343    0.0039  -0.0003  -0.00013  0.00000     0.00 ns    -0.00
  d   10.6685   2.5892    0.0632  -0.0005  -0.00307  0.00000     0.00 cor    0.05
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8701   3.9424    0.0689  -0.0010  -0.00319  0.00000    -0.14 v+c   -0.08
 E_band         2.15475622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0018   0.0000  -0.00000 -0.00000     0.08 s     -0.23
  p    1.6106   0.7912    0.0044  -0.0002  -0.00013  0.00000     0.00 ns     0.00
  d   15.8819   3.5849    0.1187   0.0028  -0.00445 -0.00011    -0.04 cor   -0.23
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0030   5.0325    0.1250   0.0024  -0.00457 -0.00011     0.05 v+c   -0.18
 E_band         2.79586119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0018   0.0004  -0.00000 -0.00000     2.63 s     -4.68
  p    1.6031   0.8217    0.0040   0.0004  -0.00012 -0.00000    -0.01 ns     0.02
  d   21.6459   4.6092    0.2380   0.0476   0.01317 -0.00077    -0.50 cor   -4.66
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7537   6.1126    0.2439   0.0484   0.01306 -0.00077     2.12 v+c   -2.54
 E_band         3.44865689 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2904   9.0000             0.0042           -0.00014
 E_band         4.87956250 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342144221283     
 <SCF>:   QEL    21.894356543819519     
 <SCF>:   QEL    22.985998334685050     
 <SCF>:   QEL    24.062956462712911     
 <SCF>:   QEL    13.017555316241886     
 <SCF>:   QEL    21.942436941685251     
 <SCF>:   QEL    23.032463981623060     
 <SCF>:   QEL    24.112563186613983     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455532

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.3879D-05     B =  1.3956D-05
     rms-error for type  2:  V =  9.3863D-06     B =  4.9861D-05
     rms-error for type  3:  V =  6.0949D-06     B =  1.7502D-05
     rms-error for type  4:  V =  1.2469D-05     B =  6.7089D-05
     rms-error for type  5:  V =  5.0702D-06     B =  3.3334D-06
     rms-error for type  6:  V =  1.1402D-05     B =  1.0822D-05
     rms-error for type  7:  V =  1.0576D-05     B =  7.1765D-05
     rms-error for type  8:  V =  3.9159D-05     B =  1.1899D-04
     iter. 187     average:  V =  3.9159D-05     B =  1.1899D-04

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 187 ERR 0.392E-04 0.119E-03 EF  0.70087 -0.00000 D  27.290 M   0.0042  -0.0001
     ETOT      -3090.30455532    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386334     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682580
          Ti     2  22   2  p  3/2     -31.259578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364664     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680977
          Ti     2  22   3  p  3/2      -1.632897     6    18    core     -

          V      3  23   1  s  1/2    -392.027001     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586380     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202530     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736295
          Cr     4  24   2  p  3/2     -40.102704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415244     2     2    core     -
          Al     5  13   2  s  1/2      -6.771737     2     4    core     -
          Al     5  13   2  p  1/2      -4.015055
          Al     5  13   2  p  3/2      -3.982697     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650007     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057574     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137844
          V      7  23   2  p  3/2     -35.617555     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221449     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065785     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754082
          Cr     8  24   2  p  3/2     -40.120482     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503656     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472684
          Cr     8  24   3  p  3/2      -2.395889     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633637      -345271.211    -0.997
   1   1s1/2  1/2  -1   2    -109.38633251       345271.214     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048225       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047802        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122250        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122083        -1181.368    -0.333
   1   2p1/2 -1/2   1   5      -3.99353917        -6004.645     0.333
   1   2p3/2  1/2  -2   2      -3.96121917         1181.062     0.333
   1   2p1/2  1/2   1   2      -3.99354084         6004.951    -0.333
   1   2p3/2  3/2  -2   2      -3.96121750         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634505     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61634326      1761355.707     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673686      -154129.901    -0.999
   2   2s1/2  1/2  -1   3     -38.12666718       154130.274     0.999
                                                      0.373    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960627       -25846.496    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958770        -8616.460    -0.333
   2   2p1/2 -1/2   1   5     -31.68257124       -45067.289     0.332
   2   2p3/2  1/2  -2   3     -31.25956912         8614.559     0.333
   2   2p1/2  1/2   1   3     -31.68258947        45069.127    -0.332
   2   2p3/2  3/2  -2   2     -31.25955055        25846.559     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36476610       -21218.301    -1.000
   2   3s1/2  1/2  -1   3      -3.36456139        21218.248     1.000
                                                     -0.052     0.000

   2   3p3/2 -3/2  -2  14      -1.63299834        -2965.637    -1.000
   2   3p3/2 -1/2  -2   4      -1.63293064         -992.072    -0.329
   2   3p1/2 -1/2   1   5      -1.68094353        -5182.337     0.329
   2   3p3/2  1/2  -2   3      -1.63286313          985.058     0.337
   2   3p1/2  1/2   1   3      -1.68101113         5189.364    -0.337
   2   3p3/2  3/2  -2   3      -1.63279581         2965.623     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.329
                                      (S)             0.331
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000165

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700244     -2023733.236    -0.991
   3   1s1/2  1/2  -1   2    -392.02699990      2023733.273     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.98243284      -180157.325    -0.998
   3   2s1/2  1/2  -1   3     -42.98218173       180158.700     0.998
                                                      1.376    -0.000

   3   2p3/2 -3/2  -2   9     -35.58647881       -30276.006    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641273       -10095.264    -0.332
   3   2p1/2 -1/2   1   5     -36.10664011       -53010.417     0.331
   3   2p3/2  1/2  -2   3     -35.58634668        10088.821     0.333
   3   2p1/2  1/2   1   3     -36.10670481        53016.624    -0.332
   3   2p3/2  3/2  -2   3     -35.58628064        30276.239     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92980850       -25385.837    -1.000
   3   3s1/2  1/2  -1   3      -3.92915496        25385.414     1.000
                                                     -0.424     0.000

   3   3p3/2 -3/2  -2  14      -2.01234811        -3598.667    -1.000
   3   3p3/2 -1/2  -2   4      -2.01213332        -1210.237    -0.324
   3   3p1/2 -1/2   1   5      -2.07333861        -6310.339     0.324
   3   3p3/2  1/2  -2   3      -2.01192003         1189.162     0.342
   3   3p1/2  1/2   1   3      -2.07355253         6331.511    -0.342
   3   3p3/2  3/2  -2   3      -2.01170821         3598.568     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.984
                                      (S)             0.990
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000200

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253271     -2312158.994    -0.990
   4   1s1/2  1/2  -1   2    -430.20252822      2312159.071     0.990
                                                      0.077    -0.000

   4   2s1/2 -1/2  -1   7     -48.04831585      -209107.581    -0.998
   4   2s1/2  1/2  -1   3     -48.04787398       209110.030     0.998
                                                      2.448    -0.000

   4   2p3/2 -3/2  -2   9     -40.10287786       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10276216       -11734.203    -0.332
   4   2p1/2 -1/2   1   5     -40.73623870       -61877.758     0.331
   4   2p3/2  1/2  -2   3     -40.10264651        11723.434     0.333
   4   2p1/2  1/2   1   3     -40.73635182        61888.109    -0.332
   4   2p3/2  3/2  -2   3     -40.10253090        35186.649     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48829600       -29939.295    -1.000
   4   3s1/2  1/2  -1   3      -4.48725556        29938.255     1.000
                                                     -1.040     0.000

   4   3p3/2 -3/2  -2  14      -2.38134905        -4284.223    -1.000
   4   3p3/2 -1/2  -2   4      -2.38100862        -1444.253    -0.321
   4   3p1/2 -1/2   1   5      -2.45737679        -7545.478     0.321
   4   3p3/2  1/2  -2   3      -2.38067121         1412.433     0.345
   4   3p1/2  1/2   1   3      -2.45771570         7577.532    -0.345
   4   3p3/2  3/2  -2   3      -2.38033674         4283.989     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.478
                                      (S)             1.485
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000127

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524371      -345275.715    -0.997
   5   1s1/2  1/2  -1   2    -109.41524469       345275.719     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173681       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173699        23352.229     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269727        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269728        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505509        -6011.262     0.333
   5   2p3/2  1/2  -2   6      -3.98269728         1182.500     0.333
   5   2p1/2  1/2   1   3      -4.01505508         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269729         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000847     -1761353.559    -0.992
   6   1s1/2  1/2  -1   2    -355.65000605      1761353.569     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295959      -154128.597    -0.999
   6   2s1/2  1/2  -1   2     -38.16295276       154128.622     0.999
                                                      0.026    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556322       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556109        -8615.385    -0.333
   6   2p1/2 -1/2   1   5     -31.71854694       -45066.848     0.332
   6   2p3/2  1/2  -2   3     -31.29555895         8615.166     0.333
   6   2p1/2  1/2   1   2     -31.71854906        45067.063    -0.332
   6   2p3/2  3/2  -2   2     -31.29555681        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336151       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39333943        21260.964     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935322        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934539         -992.251    -0.333
   6   3p1/2 -1/2   1   5      -1.70762020        -5202.348     0.333
   6   3p3/2  1/2  -2   3      -1.65933757          991.440     0.334
   6   3p1/2  1/2   1   3      -1.70762799         5203.153    -0.334
   6   3p3/2  3/2  -2   3      -1.65932975         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000043

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757511     -2023733.673    -0.991
   7   1s1/2  1/2  -1   2    -392.05757368      2023733.673     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354434      -180158.277    -0.998
   7   2s1/2  1/2  -1   2     -43.01360114       180157.957     0.998
                                                     -0.320     0.000

   7   2p3/2 -3/2  -2   9     -35.61753271       -30275.994    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754738       -10091.274    -0.333
   7   2p1/2 -1/2   1   5     -36.13785112       -53013.920     0.332
   7   2p3/2  1/2  -2   3     -35.61756205        10092.704     0.333
   7   2p1/2  1/2   1   2     -36.13783677        53012.545    -0.332
   7   2p3/2  3/2  -2   2     -35.61757672        30275.939     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95576394       -25417.342    -1.000
   7   3s1/2  1/2  -1   3      -3.95590887        25417.456     1.000
                                                      0.114    -0.000

   7   3p3/2 -3/2  -2  14      -2.03677660        -3606.375    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682337        -1199.824    -0.335
   7   3p1/2 -1/2   1   5      -2.09844653        -6336.617     0.335
   7   3p3/2  1/2  -2   3      -2.03687021         1204.451     0.331
   7   3p1/2  1/2   1   3      -2.09839951         6331.961    -0.331
   7   3p3/2  3/2  -2   3      -2.03691712         3606.405     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.205
                                      (S)            -0.206
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000023

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144592     -2312162.687    -0.990
   8   1s1/2  1/2  -1   2    -430.22145264      2312162.466     0.990
                                                     -0.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06510875      -209114.175    -0.998
   8   2s1/2  1/2  -1   3     -48.06646092       209106.649     0.998
                                                     -7.526     0.000

   8   2p3/2 -3/2  -2   9     -40.11995267       -35187.495    -0.998
   8   2p3/2 -1/2  -2   3     -40.12030537       -11712.554    -0.334
   8   2p1/2 -1/2   1   5     -40.75425494       -61899.429     0.333
   8   2p3/2  1/2  -2   3     -40.12065846        11745.433     0.331
   8   2p1/2  1/2   1   3     -40.75390967        61867.840    -0.330
   8   2p3/2  3/2  -2   3     -40.12101193        35186.224     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50207199       -29953.051    -1.000
   8   3s1/2  1/2  -1   3      -4.50524090        29956.331     1.000
                                                      3.281    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434895        -4288.024    -1.000
   8   3p3/2 -1/2  -2   4      -2.39534821        -1383.887    -0.368
   8   3p1/2 -1/2   1   5      -2.47322643        -7615.000     0.368
   8   3p3/2  1/2  -2   4      -2.39637391         1480.715     0.297
   8   3p1/2  1/2   1   4      -2.47219601         7517.430    -0.297
   8   3p3/2  3/2  -2   3      -2.39742826         4288.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.447
                                      (S)            -4.466
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000293


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341275806
                  INT       -0.0341275806     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000399344
                  INT       -0.0000399344     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014529
                  INT        0.0000014529     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119273955
                  INT       -0.0119273955     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003881420
                  INT       -0.0003881420     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000175342
                  INT       -0.0000175342     RAT   1.0000000000
 IT   3  charge   DNS        0.0100764688
                  INT        0.0100764688     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008783645
                  INT       -0.0008783645     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000143972
                  INT        0.0000143972     RAT   1.0000000000
 IT   4  charge   DNS        0.0164372762
                  INT        0.0164372762     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007562302
                  INT       -0.0007562302     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000024953
                  INT       -0.0000024953     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338878428
                  INT       -0.0338878428     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000675830
                  INT       -0.0000675830     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000002894
                  INT        0.0000002894     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561941919
                  INT       -0.0561941919     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002243213
                  INT       -0.0002243213     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008910
                  INT        0.0000008910     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559548560
                  INT       -0.0559548560     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000763142
                  INT       -0.0000763142     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000210243
                  INT       -0.0000210243     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452099530
                  INT       -0.0452099530     RAT   1.0000000000
 IT   8  spin     DNS        0.0011462371
                  INT        0.0011462371     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001219094
                  INT       -0.0001219094     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977674
 <SCF>:     TOTDOSEF    27.2903243266  TOTDOSEFX   27.2903243266

 <CHRDNS>:  TOTNOS       8.9999977674  DQ          -0.0000022326
 <CHRDNS>:  TOTDOS      27.2903243266  TOTDOSX     27.2903243266


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000223 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70086920


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0005  -0.0001  -0.00000  0.00000    -0.32 s      0.00
  p    1.3713   1.5323    0.0062  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0097   0.0002  -0.00022 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0021   0.0001  -0.00003  0.00000   -0.00
 sum   3.1739   2.9603    0.0185   0.0000  -0.00016 -0.00000    -0.32 v+c   -0.32
 E_band         1.28607972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.62 s      0.33
  p    2.3168   0.6544   -0.0011  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4568   2.6102   -0.1720  -0.0033   0.00947 -0.00006    -0.00 cor    0.33
  f    0.3589   0.0666    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  20.2611   3.8944   -0.1708  -0.0035   0.00944 -0.00006    -0.64 v+c   -0.31
 E_band         2.23388222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0004  -0.0002  -0.00000  0.00000    -1.07 s      0.99
  p    2.1339   0.7211    0.0012  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   15.9364   3.5947   -0.0527  -0.0103   0.00264  0.00015     0.08 cor    0.98
  f    0.3474   0.0633    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  18.5420   4.9860   -0.0491  -0.0107   0.00263  0.00014    -1.00 v+c   -0.02
 E_band         2.88150155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0005  -0.0002  -0.00000  0.00000    -1.35 s      1.49
  p    2.0650   0.7643    0.0021  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5882   4.5968    0.0503  -0.0153  -0.00168  0.00013     0.11 cor    1.48
  f    0.3357   0.0605    0.0019   0.0001  -0.00001  0.00000   -0.00
 sum  16.1125   6.0630    0.0548  -0.0159  -0.00167  0.00013    -1.24 v+c    0.24
 E_band         3.50840649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0021   0.0001  -0.00000 -0.00000     0.23 s      0.01
  p    1.3041   1.5378    0.0060  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0020  -0.0004   0.00021 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6043   3.0176    0.0061  -0.0005   0.00013 -0.00000     0.24 v+c    0.24
 E_band         1.25933558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0016  -0.0000  -0.00000  0.00000    -0.14 s      0.05
  p    1.6823   0.7343    0.0037  -0.0003  -0.00012  0.00000     0.00 ns    -0.00
  d   10.6685   2.5892    0.0601  -0.0005  -0.00292  0.00000     0.00 cor    0.05
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8701   3.9424    0.0656  -0.0009  -0.00303  0.00000    -0.13 v+c   -0.08
 E_band         2.15475613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0017  -0.0000  -0.00000 -0.00000     0.07 s     -0.21
  p    1.6106   0.7912    0.0041  -0.0002  -0.00012  0.00000     0.00 ns     0.00
  d   15.8818   3.5849    0.1128   0.0025  -0.00423 -0.00010    -0.04 cor   -0.21
  f    0.3104   0.0663    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  18.0029   5.0325    0.1187   0.0022  -0.00435 -0.00010     0.04 v+c   -0.17
 E_band         2.79586088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0017   0.0004  -0.00000 -0.00000     2.51 s     -4.47
  p    1.6031   0.8217    0.0038   0.0004  -0.00011 -0.00000    -0.01 ns     0.02
  d   21.6461   4.6092    0.2270   0.0454   0.01259 -0.00073    -0.48 cor   -4.45
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7539   6.1126    0.2326   0.0462   0.01249 -0.00074     2.02 v+c   -2.42
 E_band         3.44865881 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2903   9.0000             0.0040           -0.00014
 E_band         4.87956297 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342028540403     
 <SCF>:   QEL    21.894356567820839     
 <SCF>:   QEL    22.985998490185885     
 <SCF>:   QEL    24.062956761287225     
 <SCF>:   QEL    13.017554628769288     
 <SCF>:   QEL    21.942436730165035     
 <SCF>:   QEL    23.032463532339015     
 <SCF>:   QEL    24.112564012904752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11256   0.11256   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455529

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751042
 *******************************************************************************

     rms-error for type  1:  V =  1.3007D-05     B =  1.4114D-05
     rms-error for type  2:  V =  1.2551D-05     B =  5.1769D-05
     rms-error for type  3:  V =  5.4338D-06     B =  1.5813D-05
     rms-error for type  4:  V =  1.0749D-05     B =  6.8227D-05
     rms-error for type  5:  V =  9.7084D-06     B =  3.5071D-06
     rms-error for type  6:  V =  9.5991D-06     B =  9.9241D-06
     rms-error for type  7:  V =  5.6440D-06     B =  7.5750D-05
     rms-error for type  8:  V =  2.9581D-05     B =  1.1146D-04
     iter. 188     average:  V =  2.9581D-05     B =  1.1146D-04

     execution time for last iteration        13.399 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 188 ERR 0.296E-04 0.111E-03 EF  0.70087  0.00000 D  27.290 M   0.0040  -0.0001
     ETOT      -3090.30455529    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386336     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126701     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682580
          Ti     2  22   2  p  3/2     -31.259578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364663     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680977
          Ti     2  22   3  p  3/2      -1.632897     6    18    core     -

          V      3  23   1  s  1/2    -392.027000     2     2    core     -
          V      3  23   2  s  1/2     -42.982307     2     4    core     -
          V      3  23   2  p  1/2     -36.106672
          V      3  23   2  p  3/2     -35.586379     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202531     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736296
          Cr     4  24   2  p  3/2     -40.102705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415246     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650009     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162957     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718549
          Ti     6  22   2  p  3/2     -31.295561     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057578     2     2    core     -
          V      7  23   2  s  1/2     -43.013575     2     4    core     -
          V      7  23   2  p  1/2     -36.137846
          V      7  23   2  p  3/2     -35.617557     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221446     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065782     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754079
          Cr     8  24   2  p  3/2     -40.120479     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503657     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472684
          Cr     8  24   3  p  3/2      -2.395889     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633793      -345271.214    -0.997
   1   1s1/2  1/2  -1   2    -109.38633443       345271.217     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048304       -23336.120    -1.000
   1   2s1/2  1/2  -1   2      -6.75047921        23336.118     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122314        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122163        -1181.353    -0.333
   1   2p1/2 -1/2   1   5      -3.99354012        -6004.660     0.333
   1   2p3/2  1/2  -2   2      -3.96122012         1181.076     0.333
   1   2p1/2  1/2   1   2      -3.99354163         6004.937    -0.333
   1   2p3/2  3/2  -2   2      -3.96121861         3543.644     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634376     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61634212      1761355.706     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673334      -154129.916    -0.999
   2   2s1/2  1/2  -1   2     -38.12666921       154130.259     0.999
                                                      0.343    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960325       -25846.498    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958615        -8616.384    -0.333
   2   2p1/2 -1/2   1   5     -31.68257117       -45067.362     0.332
   2   2p3/2  1/2  -2   3     -31.25956906         8614.634     0.333
   2   2p1/2  1/2   1   3     -31.68258794        45069.053    -0.332
   2   2p3/2  3/2  -2   2     -31.25955196        25846.556     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36475754       -21218.297    -1.000
   2   3s1/2  1/2  -1   3      -3.36456908        21218.249     1.000
                                                     -0.048     0.000

   2   3p3/2 -3/2  -2  14      -1.63298991        -2965.636    -1.000
   2   3p3/2 -1/2  -2   4      -1.63292759         -991.790    -0.330
   2   3p1/2 -1/2   1   5      -1.68094578        -5182.619     0.330
   2   3p3/2  1/2  -2   3      -1.63286544          985.333     0.337
   2   3p1/2  1/2   1   3      -1.68100802         5189.088    -0.337
   2   3p3/2  3/2  -2   3      -1.63280345         2965.624     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.303
                                      (S)             0.305
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000152

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700119     -2023733.237    -0.991
   3   1s1/2  1/2  -1   2    -392.02699887      2023733.271     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98242274      -180157.377    -0.998
   3   2s1/2  1/2  -1   3     -42.98219082       180158.648     0.998
                                                      1.271    -0.000

   3   2p3/2 -3/2  -2   9     -35.58647066       -30276.015    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640964       -10095.017    -0.332
   3   2p1/2 -1/2   1   5     -36.10664201       -53010.654     0.331
   3   2p3/2  1/2  -2   3     -35.58634863        10089.067     0.333
   3   2p1/2  1/2   1   3     -36.10670175        53016.386    -0.332
   3   2p3/2  3/2  -2   3     -35.58628764        30276.230     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92978337       -25385.819    -1.000
   3   3s1/2  1/2  -1   3      -3.92917976        25385.428     1.000
                                                     -0.392     0.000

   3   3p3/2 -3/2  -2  14      -2.01232354        -3598.663    -1.000
   3   3p3/2 -1/2  -2   4      -2.01212527        -1209.408    -0.325
   3   3p1/2 -1/2   1   5      -2.07334643        -6311.171     0.324
   3   3p3/2  1/2  -2   3      -2.01192828         1189.943     0.342
   3   3p1/2  1/2   1   3      -2.07354401         6330.725    -0.342
   3   3p3/2  3/2  -2   3      -2.01173254         3598.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.909
                                      (S)             0.914
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253303     -2312158.996    -0.990
   4   1s1/2  1/2  -1   2    -430.20252886      2312159.067     0.990
                                                      0.071    -0.000

   4   2s1/2 -1/2  -1   7     -48.04829877      -209107.680    -0.998
   4   2s1/2  1/2  -1   3     -48.04789168       209109.935     0.998
                                                      2.255    -0.000

   4   2p3/2 -3/2  -2   9     -40.10286461       -35186.252    -0.998
   4   2p3/2 -1/2  -2   3     -40.10275802       -11733.779    -0.332
   4   2p1/2 -1/2   1   5     -40.73624355       -61878.167     0.331
   4   2p3/2  1/2  -2   3     -40.10265146        11723.857     0.333
   4   2p1/2  1/2   1   3     -40.73634777        61887.703    -0.332
   4   2p3/2  3/2  -2   3     -40.10254494        35186.633     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48825494       -29939.253    -1.000
   4   3s1/2  1/2  -1   3      -4.48729663        29938.293     1.000
                                                     -0.960     0.000

   4   3p3/2 -3/2  -2  14      -2.38130911        -4284.214    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099579        -1442.949    -0.322
   4   3p1/2 -1/2   1   5      -2.45738976        -7546.790     0.322
   4   3p3/2  1/2  -2   3      -2.38068503         1413.643     0.344
   4   3p1/2  1/2   1   3      -2.45770190         7576.312    -0.344
   4   3p3/2  3/2  -2   3      -2.38037677         4283.998     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.360
                                      (S)             1.366
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000116

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524595      -345275.720    -0.997
   5   1s1/2  1/2  -1   2    -109.41524688       345275.723     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173799       -23352.223    -1.000
   5   2s1/2  1/2  -1   2      -6.77173819        23352.228     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269831        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269834        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505617        -6011.263     0.333
   5   2p3/2  1/2  -2   6      -3.98269836         1182.501     0.333
   5   2p1/2  1/2   1   3      -4.01505614         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269839         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65001038     -1761353.561    -0.992
   6   1s1/2  1/2  -1   2    -355.65000816      1761353.571     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.16296010      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16295412       154128.623     0.999
                                                      0.022    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556391       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556202        -8615.372    -0.333
   6   2p1/2 -1/2   1   5     -31.71854814       -45066.861     0.332
   6   2p3/2  1/2  -2   7     -31.29556014         8615.179     0.333
   6   2p1/2  1/2   1   2     -31.71855001        45067.051    -0.332
   6   2p3/2  3/2  -2   2     -31.29555825        25845.828     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39336022       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39334083        21260.963     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935190        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934500         -992.203    -0.333
   6   3p1/2 -1/2   1   5      -1.70762073        -5202.396     0.333
   6   3p3/2  1/2  -2   3      -1.65933810          991.488     0.334
   6   3p1/2  1/2   1   3      -1.70762760         5203.105    -0.333
   6   3p3/2  3/2  -2   3      -1.65933121         2975.540     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757836     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05757705      2023733.674     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354889      -180158.268    -0.998
   7   2s1/2  1/2  -1   2     -43.01360120       180157.973     0.998
                                                     -0.295     0.000

   7   2p3/2 -3/2  -2   9     -35.61753690       -30275.992    -0.998
   7   2p3/2 -1/2  -2   4     -35.61755041       -10091.330    -0.333
   7   2p1/2 -1/2   1   5     -36.13785302       -53013.867     0.332
   7   2p3/2  1/2  -2   3     -35.61756392        10092.648     0.333
   7   2p1/2  1/2   1   2     -36.13783980        53012.600    -0.332
   7   2p3/2  3/2  -2   2     -35.61757743        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95576997       -25417.349    -1.000
   7   3s1/2  1/2  -1   3      -3.95590347        25417.454     1.000
                                                      0.105    -0.000

   7   3p3/2 -3/2  -2  14      -2.03678241        -3606.377    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682550        -1200.006    -0.335
   7   3p1/2 -1/2   1   5      -2.09844494        -6336.435     0.335
   7   3p3/2  1/2  -2   3      -2.03686864         1204.267     0.331
   7   3p1/2  1/2   1   3      -2.09840163         6332.147    -0.331
   7   3p3/2  3/2  -2   3      -2.03691185         3606.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.189
                                      (S)            -0.190
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000021

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22144293     -2312162.678    -0.990
   8   1s1/2  1/2  -1   2    -430.22144906      2312162.475     0.990
                                                     -0.202     0.000

   8   2s1/2 -1/2  -1   7     -48.06516269      -209113.854    -0.998
   8   2s1/2  1/2  -1   3     -48.06640082       209106.963     0.998
                                                     -6.891     0.000

   8   2p3/2 -3/2  -2   9     -40.11999419       -35187.441    -0.998
   8   2p3/2 -1/2  -2   3     -40.12031718       -11713.934    -0.334
   8   2p1/2 -1/2   1   5     -40.75423716       -61898.102     0.333
   8   2p3/2  1/2  -2   3     -40.12064048        11744.040     0.331
   8   2p1/2  1/2   1   3     -40.75392101        61869.178    -0.330
   8   2p3/2  3/2  -2   3     -40.12096411        35186.278     0.998
                                                      0.018     0.000

   8   3s1/2 -1/2  -1  11      -4.50220622       -29953.180    -1.000
   8   3s1/2  1/2  -1   3      -4.50510798        29956.183     1.000
                                                      3.003    -0.000

   8   3p3/2 -3/2  -2  14      -2.39447955        -4288.054    -1.000
   8   3p3/2 -1/2  -2   4      -2.39539665        -1387.514    -0.365
   8   3p1/2 -1/2   1   5      -2.47317940        -7611.338     0.365
   8   3p3/2  1/2  -2   4      -2.39633600         1476.172     0.300
   8   3p1/2  1/2   1   4      -2.47223572         7522.001    -0.300
   8   3p3/2  3/2  -2   3      -2.39729930         4288.733     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.073
                                      (S)            -4.091
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000268


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341279235
                  INT       -0.0341279235     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000364862
                  INT       -0.0000364862     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013305
                  INT        0.0000013305     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119256601
                  INT       -0.0119256601     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003563009
                  INT       -0.0003563009     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000159914
                  INT       -0.0000159914     RAT   1.0000000000
 IT   3  charge   DNS        0.0100765868
                  INT        0.0100765868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008057830
                  INT       -0.0008057830     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000132530
                  INT        0.0000132530     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371802
                  INT        0.0164371802     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006929849
                  INT       -0.0006929849     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023002
                  INT       -0.0000023002     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338879591
                  INT       -0.0338879591     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000619040
                  INT       -0.0000619040     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000002684
                  INT        0.0000002684     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561947874
                  INT       -0.0561947874     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002051849
                  INT       -0.0002051849     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008372
                  INT        0.0000008372     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559562257
                  INT       -0.0559562257     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000688283
                  INT       -0.0000688283     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000192727
                  INT       -0.0000192727     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452150214
                  INT       -0.0452150214     RAT   1.0000000000
 IT   8  spin     DNS        0.0010517437
                  INT        0.0010517437     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001116921
                  INT       -0.0001116921     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995180
 <SCF>:     TOTDOSEF    27.2900895947  TOTDOSEFX   27.2900895947

 <CHRDNS>:  TOTNOS       8.9999995180  DQ          -0.0000004820
 <CHRDNS>:  TOTDOS      27.2900895947  TOTDOSX     27.2900895947


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000048 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086922


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0004  -0.0001  -0.00000  0.00000    -0.29 s      0.00
  p    1.3713   1.5323    0.0057  -0.0002   0.00009 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0089   0.0002  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0019   0.0001  -0.00003  0.00000   -0.00
 sum   3.1739   2.9603    0.0170   0.0000  -0.00014 -0.00000    -0.29 v+c   -0.29
 E_band         1.28607922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.57 s      0.31
  p    2.3167   0.6544   -0.0010  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4565   2.6102   -0.1577  -0.0030   0.00868 -0.00005    -0.00 cor    0.30
  f    0.3589   0.0666    0.0018   0.0001  -0.00001  0.00000   -0.00
 sum  20.2607   3.8944   -0.1565  -0.0032   0.00865 -0.00006    -0.58 v+c   -0.28
 E_band         2.23388402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0004  -0.0002  -0.00000  0.00000    -0.99 s      0.91
  p    2.1339   0.7211    0.0011  -0.0003   0.00000 -0.00001    -0.00 ns    -0.01
  d   15.9360   3.5947   -0.0480  -0.0094   0.00239  0.00014     0.07 cor    0.91
  f    0.3474   0.0633    0.0018   0.0001  -0.00001  0.00000   -0.00
 sum  18.5417   4.9860   -0.0447  -0.0098   0.00239  0.00013    -0.92 v+c   -0.01
 E_band         2.88150135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0004  -0.0002  -0.00000  0.00000    -1.24 s      1.37
  p    2.0650   0.7643    0.0019  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5880   4.5968    0.0464  -0.0141  -0.00156  0.00012     0.10 cor    1.36
  f    0.3357   0.0605    0.0018   0.0001  -0.00001  0.00000   -0.00
 sum  16.1122   6.0630    0.0505  -0.0146  -0.00156  0.00012    -1.14 v+c    0.22
 E_band         3.50840654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0020   0.0001  -0.00000 -0.00000     0.21 s      0.01
  p    1.3040   1.5378    0.0055  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0018  -0.0003   0.00019 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6043   3.0176    0.0056  -0.0004   0.00012 -0.00000     0.22 v+c    0.23
 E_band         1.25933515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0015  -0.0000  -0.00000  0.00000    -0.13 s      0.04
  p    1.6823   0.7343    0.0034  -0.0003  -0.00011  0.00000     0.00 ns    -0.00
  d   10.6684   2.5892    0.0552  -0.0004  -0.00268  0.00000     0.00 cor    0.04
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8699   3.9424    0.0603  -0.0008  -0.00278  0.00000    -0.12 v+c   -0.07
 E_band         2.15475518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0015  -0.0000  -0.00000 -0.00000     0.07 s     -0.19
  p    1.6106   0.7912    0.0038  -0.0002  -0.00011  0.00000     0.00 ns     0.00
  d   15.8817   3.5849    0.1036   0.0023  -0.00388 -0.00010    -0.04 cor   -0.19
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0028   5.0325    0.1091   0.0021  -0.00399 -0.00010     0.03 v+c   -0.15
 E_band         2.79585878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0016   0.0004  -0.00000 -0.00000     2.30 s     -4.09
  p    1.6031   0.8217    0.0035   0.0004  -0.00010 -0.00000    -0.01 ns     0.02
  d   21.6465   4.6092    0.2081   0.0416   0.01154 -0.00067    -0.44 cor   -4.07
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7543   6.1126    0.2133   0.0423   0.01144 -0.00067     1.86 v+c   -2.22
 E_band         3.44866232 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2901   9.0000             0.0037           -0.00012
 E_band         4.87956253 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960341996791879     
 <SCF>:   QEL    21.894359236839080     
 <SCF>:   QEL    22.985998995575610     
 <SCF>:   QEL    24.062957272757568     
 <SCF>:   QEL    13.017553905092363     
 <SCF>:   QEL    21.942435966835586     
 <SCF>:   QEL    23.032460904032050     
 <SCF>:   QEL    24.112567491655987     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455526

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  7.6450D-06     B =  1.0642D-05
     rms-error for type  2:  V =  1.4684D-05     B =  5.0765D-05
     rms-error for type  3:  V =  2.4091D-06     B =  8.6666D-06
     rms-error for type  4:  V =  8.5135D-06     B =  6.2512D-05
     rms-error for type  5:  V =  1.7159D-05     B =  2.1874D-06
     rms-error for type  6:  V =  9.0611D-06     B =  1.0657D-05
     rms-error for type  7:  V =  2.2404D-05     B =  6.9886D-05
     rms-error for type  8:  V =  1.8128D-05     B =  1.0152D-04
     iter. 189     average:  V =  2.2404D-05     B =  1.0152D-04

     execution time for last iteration        13.397 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 189 ERR 0.224E-04 0.102E-03 EF  0.70087  0.00000 D  27.290 M   0.0037  -0.0001
     ETOT      -3090.30455526    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682580
          Ti     2  22   2  p  3/2     -31.259578     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364663     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680976
          Ti     2  22   3  p  3/2      -1.632896     6    18    core     -

          V      3  23   1  s  1/2    -392.027003     2     2    core     -
          V      3  23   2  s  1/2     -42.982308     2     4    core     -
          V      3  23   2  p  1/2     -36.106673
          V      3  23   2  p  3/2     -35.586381     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202534     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736297
          Cr     4  24   2  p  3/2     -40.102706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650006     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718548
          Ti     6  22   2  p  3/2     -31.295560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057573     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137845
          V      7  23   2  p  3/2     -35.617555     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221464     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065790     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754088
          Cr     8  24   2  p  3/2     -40.120488     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503658     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472685
          Cr     8  24   3  p  3/2      -2.395890     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633914      -345271.216    -0.997
   1   1s1/2  1/2  -1   2    -109.38633578       345271.219     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048301       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047934        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122314        -3543.644    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122169        -1181.347    -0.333
   1   2p1/2 -1/2   1   5      -3.99354025        -6004.666     0.333
   1   2p3/2  1/2  -2   2      -3.96122025         1181.082     0.333
   1   2p1/2  1/2   1   2      -3.99354169         6004.931    -0.333
   1   2p3/2  3/2  -2   2      -3.96121880         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634618     -1761355.699    -0.992
   2   1s1/2  1/2  -1   2    -355.61634459      1761355.709     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673233      -154129.928    -0.999
   2   2s1/2  1/2  -1   2     -38.12667134       154130.254     0.999
                                                      0.326    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960277       -25846.500    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958651        -8616.342    -0.333
   2   2p1/2 -1/2   1   5     -31.68257236       -45067.405     0.332
   2   2p3/2  1/2  -2   3     -31.25957024         8614.677     0.333
   2   2p1/2  1/2   1   3     -31.68258831        45069.014    -0.332
   2   2p3/2  3/2  -2   2     -31.25955398        25846.556     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36475247       -21218.296    -1.000
   2   3s1/2  1/2  -1   3      -3.36457327        21218.250     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63298491        -2965.636    -1.000
   2   3p3/2 -1/2  -2   4      -1.63292567         -991.630    -0.330
   2   3p1/2 -1/2   1   5      -1.68094688        -5182.779     0.330
   2   3p3/2  1/2  -2   3      -1.63286657          985.489     0.337
   2   3p1/2  1/2   1   3      -1.68100606         5188.930    -0.336
   2   3p3/2  3/2  -2   3      -1.63280761         2965.624     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000144

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700437     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.02700214      2023733.274     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.98241933      -180157.406    -0.998
   3   2s1/2  1/2  -1   3     -42.98219655       180158.627     0.998
                                                      1.221    -0.000

   3   2p3/2 -3/2  -2   9     -35.58646844       -30276.020    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640982       -10094.900    -0.332
   3   2p1/2 -1/2   1   5     -36.10664459       -53010.769     0.331
   3   2p3/2  1/2  -2   3     -35.58635122        10089.185     0.333
   3   2p1/2  1/2   1   3     -36.10670198        53016.275    -0.332
   3   2p3/2  3/2  -2   3     -35.58629263        30276.227     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92977131       -25385.812    -1.000
   3   3s1/2  1/2  -1   3      -3.92919148        25385.436     1.000
                                                     -0.376     0.000

   3   3p3/2 -3/2  -2  14      -2.01231173        -3598.661    -1.000
   3   3p3/2 -1/2  -2   4      -2.01212132        -1209.014    -0.325
   3   3p1/2 -1/2   1   5      -2.07335007        -6311.567     0.325
   3   3p3/2  1/2  -2   3      -2.01193209         1190.316     0.341
   3   3p1/2  1/2   1   3      -2.07353986         6330.350    -0.341
   3   3p3/2  3/2  -2   3      -2.01174402         3598.573     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.873
                                      (S)             0.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000177

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253552     -2312158.999    -0.990
   4   1s1/2  1/2  -1   2    -430.20253149      2312159.067     0.990
                                                      0.068    -0.000

   4   2s1/2 -1/2  -1   7     -48.04829235      -209107.726    -0.998
   4   2s1/2  1/2  -1   3     -48.04790046       209109.897     0.998
                                                      2.171    -0.000

   4   2p3/2 -3/2  -2   9     -40.10286001       -35186.260    -0.998
   4   2p3/2 -1/2  -2   3     -40.10275739       -11733.594    -0.332
   4   2p1/2 -1/2   1   5     -40.73624686       -61878.346     0.331
   4   2p3/2  1/2  -2   3     -40.10265481        11724.042     0.333
   4   2p1/2  1/2   1   3     -40.73634720        61887.527    -0.332
   4   2p3/2  3/2  -2   3     -40.10255226        35186.627     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48823676       -29939.236    -1.000
   4   3s1/2  1/2  -1   3      -4.48731438        29938.311     1.000
                                                     -0.925     0.000

   4   3p3/2 -3/2  -2  14      -2.38129142        -4284.210    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098995        -1442.380    -0.323
   4   3p1/2 -1/2   1   5      -2.45739523        -7547.363     0.323
   4   3p3/2  1/2  -2   3      -2.38069085         1414.173     0.344
   4   3p1/2  1/2   1   3      -2.45769566         7575.778    -0.343
   4   3p3/2  3/2  -2   3      -2.38039406         4284.002     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.308
                                      (S)             1.314
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000112

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524676      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41524767       345275.724     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173791       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173812        23352.228     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269825        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269828        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505611        -6011.264     0.333
   5   2p3/2  1/2  -2   6      -3.98269831         1182.502     0.333
   5   2p1/2  1/2   1   3      -4.01505608         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269834         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000679     -1761353.558    -0.992
   6   1s1/2  1/2  -1   2    -355.65000466      1761353.567     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295894      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295313       154128.619     0.999
                                                      0.021    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556249       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556066        -8615.369    -0.333
   6   2p1/2 -1/2   1   5     -31.71854682       -45066.863     0.332
   6   2p3/2  1/2  -2   7     -31.29555884         8615.181     0.333
   6   2p1/2  1/2   1   2     -31.71854863        45067.047    -0.332
   6   2p3/2  3/2  -2   2     -31.29555701        25845.827     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335970       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39334088        21260.962     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935134        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934465         -992.192    -0.333
   6   3p1/2 -1/2   1   5      -1.70762059        -5202.407     0.333
   6   3p3/2  1/2  -2   3      -1.65933797          991.499     0.334
   6   3p1/2  1/2   1   3      -1.70762725         5203.094    -0.333
   6   3p3/2  3/2  -2   3      -1.65933128         2975.539     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757409     -2023733.671    -0.991
   7   1s1/2  1/2  -1   2    -392.05757282      2023733.670     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354805      -180158.259    -0.998
   7   2s1/2  1/2  -1   2     -43.01359891       180157.973     0.998
                                                     -0.286     0.000

   7   2p3/2 -3/2  -2   9     -35.61753559       -30275.991    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754873       -10091.348    -0.333
   7   2p1/2 -1/2   1   5     -36.13785095       -53013.847     0.332
   7   2p3/2  1/2  -2   3     -35.61756187        10092.629     0.333
   7   2p1/2  1/2   1   2     -36.13783809        53012.616    -0.332
   7   2p3/2  3/2  -2   2     -35.61757501        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95577155       -25417.349    -1.000
   7   3s1/2  1/2  -1   3      -3.95590139        25417.451     1.000
                                                      0.102    -0.000

   7   3p3/2 -3/2  -2  14      -2.03678394        -3606.377    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682585        -1200.063    -0.335
   7   3p1/2 -1/2   1   5      -2.09844411        -6336.377     0.335
   7   3p3/2  1/2  -2   3      -2.03686782         1204.209     0.331
   7   3p1/2  1/2   1   3      -2.09840197         6332.205    -0.331
   7   3p3/2  3/2  -2   3      -2.03690985         3606.403     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.184
                                      (S)            -0.185
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146119     -2312162.688    -0.990
   8   1s1/2  1/2  -1   2    -430.22146706      2312162.494     0.990
                                                     -0.194     0.000

   8   2s1/2 -1/2  -1   7     -48.06519500      -209113.741    -0.998
   8   2s1/2  1/2  -1   3     -48.06638418       209107.122     0.998
                                                     -6.619     0.000

   8   2p3/2 -3/2  -2   9     -40.12002243       -35187.424    -0.998
   8   2p3/2 -1/2  -2   3     -40.12033266       -11714.528    -0.334
   8   2p1/2 -1/2   1   5     -40.75424005       -61897.542     0.333
   8   2p3/2  1/2  -2   3     -40.12064318        11743.444     0.331
   8   2p1/2  1/2   1   3     -40.75393640        61869.761    -0.330
   8   2p3/2  3/2  -2   3     -40.12095399        35186.306     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50226410       -29953.247    -1.000
   8   3s1/2  1/2  -1   3      -4.50505123        29956.130     1.000
                                                      2.883    -0.000

   8   3p3/2 -3/2  -2  14      -2.39453578        -4288.068    -1.000
   8   3p3/2 -1/2  -2   4      -2.39541752        -1389.083    -0.364
   8   3p1/2 -1/2   1   5      -2.47315958        -7609.758     0.364
   8   3p3/2  1/2  -2   4      -2.39631982         1474.235     0.301
   8   3p1/2  1/2   1   4      -2.47225313         7523.954    -0.301
   8   3p3/2  3/2  -2   3      -2.39724418         4288.721     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.913
                                      (S)            -3.930
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000258


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341280127
                  INT       -0.0341280127     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000350652
                  INT       -0.0000350652     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012786
                  INT        0.0000012786     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119252937
                  INT       -0.0119252937     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003417723
                  INT       -0.0003417723     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000154012
                  INT       -0.0000154012     RAT   1.0000000000
 IT   3  charge   DNS        0.0100766292
                  INT        0.0100766292     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007742930
                  INT       -0.0007742930     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000127351
                  INT        0.0000127351     RAT   1.0000000000
 IT   4  charge   DNS        0.0164373152
                  INT        0.0164373152     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006659069
                  INT       -0.0006659069     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022223
                  INT       -0.0000022223     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338879819
                  INT       -0.0338879819     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000594798
                  INT       -0.0000594798     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000002598
                  INT        0.0000002598     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561949100
                  INT       -0.0561949100     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001971075
                  INT       -0.0001971075     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008117
                  INT        0.0000008117     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559565429
                  INT       -0.0559565429     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000658332
                  INT       -0.0000658332     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000185391
                  INT       -0.0000185391     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452168051
                  INT       -0.0452168051     RAT   1.0000000000
 IT   8  spin     DNS        0.0010104613
                  INT        0.0010104613     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001073064
                  INT       -0.0001073064     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999959009
 <SCF>:     TOTDOSEF    27.2900504185  TOTDOSEFX   27.2900504185

 <CHRDNS>:  TOTNOS       8.9999959009  DQ          -0.0000040991
 <CHRDNS>:  TOTDOS      27.2900504185  TOTDOSX     27.2900504185


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000410 els.
 E_F CORRECTION      0.00000015
 NEW FERMI ENERGY    0.70086937


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0004  -0.0001  -0.00000  0.00000    -0.28 s      0.00
  p    1.3713   1.5323    0.0055  -0.0002   0.00008 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0085   0.0002  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0019   0.0001  -0.00003  0.00000   -0.00
 sum   3.1739   2.9603    0.0163   0.0000  -0.00014 -0.00000    -0.28 v+c   -0.28
 E_band         1.28607945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.55 s      0.29
  p    2.3167   0.6544   -0.0010  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4564   2.6102   -0.1516  -0.0029   0.00835 -0.00005    -0.00 cor    0.29
  f    0.3589   0.0666    0.0018   0.0001  -0.00001  0.00000   -0.00
 sum  20.2606   3.8944   -0.1504  -0.0031   0.00832 -0.00005    -0.56 v+c   -0.27
 E_band         2.23388400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0004  -0.0002  -0.00000  0.00000    -0.95 s      0.88
  p    2.1339   0.7211    0.0011  -0.0003   0.00000 -0.00001    -0.00 ns    -0.00
  d   15.9360   3.5947   -0.0461  -0.0091   0.00230  0.00013     0.07 cor    0.87
  f    0.3474   0.0633    0.0017   0.0001  -0.00001  0.00000   -0.00
 sum  18.5416   4.9860   -0.0430  -0.0095   0.00229  0.00013    -0.89 v+c   -0.01
 E_band         2.88150154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0004  -0.0002  -0.00000  0.00000    -1.19 s      1.31
  p    2.0650   0.7643    0.0019  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5879   4.5968    0.0446  -0.0136  -0.00150  0.00012     0.10 cor    1.31
  f    0.3357   0.0605    0.0017   0.0001  -0.00001  0.00000   -0.00
 sum  16.1122   6.0630    0.0486  -0.0140  -0.00150  0.00011    -1.09 v+c    0.22
 E_band         3.50840671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0019   0.0001  -0.00000 -0.00000     0.20 s      0.01
  p    1.3040   1.5378    0.0053  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0018  -0.0003   0.00018 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6042   3.0176    0.0054  -0.0004   0.00011 -0.00000     0.21 v+c    0.22
 E_band         1.25933548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0014  -0.0000  -0.00000  0.00000    -0.12 s      0.04
  p    1.6823   0.7343    0.0033  -0.0003  -0.00011  0.00000     0.00 ns    -0.00
  d   10.6683   2.5892    0.0531  -0.0004  -0.00258  0.00000     0.00 cor    0.04
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8699   3.9424    0.0579  -0.0008  -0.00268  0.00000    -0.11 v+c   -0.07
 E_band         2.15475492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0015   0.0000  -0.00000 -0.00000     0.07 s     -0.19
  p    1.6106   0.7912    0.0037  -0.0002  -0.00011  0.00000     0.00 ns     0.00
  d   15.8817   3.5849    0.0996   0.0023  -0.00373 -0.00009    -0.03 cor   -0.18
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0027   5.0325    0.1048   0.0020  -0.00383 -0.00009     0.03 v+c   -0.15
 E_band         2.79585904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0015   0.0004  -0.00000 -0.00000     2.21 s     -3.93
  p    1.6031   0.8217    0.0033   0.0004  -0.00010 -0.00000    -0.01 ns     0.02
  d   21.6466   4.6092    0.1999   0.0400   0.01108 -0.00064    -0.42 cor   -3.91
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7544   6.1126    0.2049   0.0407   0.01098 -0.00065     1.78 v+c   -2.13
 E_band         3.44866556 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2901   9.0000             0.0035           -0.00012
 E_band         4.87956342 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960342180214560     
 <SCF>:   QEL    21.894358286011997     
 <SCF>:   QEL    22.985998596098042     
 <SCF>:   QEL    24.062956520890282     
 <SCF>:   QEL    13.017554076715555     
 <SCF>:   QEL    21.942434895116243     
 <SCF>:   QEL    23.032460881733595     
 <SCF>:   QEL    24.112570726232875     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455525

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1513D-05     B =  8.6767D-06
     rms-error for type  2:  V =  3.9886D-06     B =  4.3475D-05
     rms-error for type  3:  V =  1.6732D-06     B =  8.4008D-06
     rms-error for type  4:  V =  1.3176D-05     B =  6.1498D-05
     rms-error for type  5:  V =  1.9286D-05     B =  3.0193D-06
     rms-error for type  6:  V =  9.6758D-06     B =  1.0397D-05
     rms-error for type  7:  V =  2.4222D-05     B =  6.4865D-05
     rms-error for type  8:  V =  5.2678D-05     B =  9.5388D-05
     iter. 190     average:  V =  5.2678D-05     B =  9.5388D-05

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 190 ERR 0.527E-04 0.954E-04 EF  0.70087  0.00000 D  27.290 M   0.0035  -0.0001
     ETOT      -3090.30455525    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616346     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364663     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680976
          Ti     2  22   3  p  3/2      -1.632896     6    18    core     -

          V      3  23   1  s  1/2    -392.027005     2     2    core     -
          V      3  23   2  s  1/2     -42.982309     2     4    core     -
          V      3  23   2  p  1/2     -36.106674
          V      3  23   2  p  3/2     -35.586381     6    10    core     -
          V      3  23   3  s  1/2      -3.929481     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048097     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736298
          Cr     4  24   2  p  3/2     -40.102707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457543
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650005     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393350     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659341     6    18    core     -

          V      7  23   1  s  1/2    -392.057572     2     2    core     -
          V      7  23   2  s  1/2     -43.013573     2     4    core     -
          V      7  23   2  p  1/2     -36.137844
          V      7  23   2  p  3/2     -35.617554     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221471     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754092
          Cr     8  24   2  p  3/2     -40.120492     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503658     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472685
          Cr     8  24   3  p  3/2      -2.395890     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633958      -345271.216    -0.997
   1   1s1/2  1/2  -1   2    -109.38633629       345271.219     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048300       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75047941        23336.119     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96122314        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122173        -1181.345    -0.333
   1   2p1/2 -1/2   1   5      -3.99354032        -6004.669     0.333
   1   2p3/2  1/2  -2   2      -3.96122031         1181.085     0.333
   1   2p1/2  1/2   1   2      -3.99354173         6004.928    -0.333
   1   2p3/2  3/2  -2   2      -3.96121890         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634721     -1761355.700    -0.992
   2   1s1/2  1/2  -1   2    -355.61634566      1761355.710     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.12673211      -154129.932    -0.999
   2   2s1/2  1/2  -1   2     -38.12667230       154130.252     0.999
                                                      0.320    -0.000

   2   2p3/2 -3/2  -2  10     -31.25960274       -25846.501    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958679        -8616.326    -0.333
   2   2p1/2 -1/2   1   5     -31.68257296       -45067.421     0.332
   2   2p3/2  1/2  -2   3     -31.25957084         8614.693     0.333
   2   2p1/2  1/2   1   3     -31.68258860        45068.999    -0.332
   2   2p3/2  3/2  -2   2     -31.25955490        25846.556     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36475068       -21218.296    -1.000
   2   3s1/2  1/2  -1   3      -3.36457495        21218.251     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63298314        -2965.636    -1.000
   2   3p3/2 -1/2  -2   4      -1.63292504         -991.570    -0.330
   2   3p1/2 -1/2   1   5      -1.68094739        -5182.840     0.330
   2   3p3/2  1/2  -2   3      -1.63286709          985.548     0.336
   2   3p1/2  1/2   1   3      -1.68100542         5188.871    -0.336
   2   3p3/2  3/2  -2   3      -1.63280927         2965.624     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000142

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700571     -2023733.242    -0.991
   3   1s1/2  1/2  -1   2    -392.02700353      2023733.275     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.98241806      -180157.418    -0.998
   3   2s1/2  1/2  -1   3     -42.98219905       180158.618     0.998
                                                      1.200    -0.000

   3   2p3/2 -3/2  -2   9     -35.58646765       -30276.022    -0.998
   3   2p3/2 -1/2  -2   3     -35.58641003       -10094.852    -0.332
   3   2p1/2 -1/2   1   5     -36.10664578       -53010.816     0.331
   3   2p3/2  1/2  -2   3     -35.58635242        10089.233     0.333
   3   2p1/2  1/2   1   3     -36.10670220        53016.229    -0.332
   3   2p3/2  3/2  -2   3     -35.58629482        30276.225     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92976645       -25385.810    -1.000
   3   3s1/2  1/2  -1   3      -3.92919645        25385.440     1.000
                                                     -0.370     0.000

   3   3p3/2 -3/2  -2  14      -2.01230697        -3598.661    -1.000
   3   3p3/2 -1/2  -2   4      -2.01211980        -1208.851    -0.325
   3   3p1/2 -1/2   1   5      -2.07335169        -6311.730     0.325
   3   3p3/2  1/2  -2   3      -2.01193378         1190.471     0.341
   3   3p1/2  1/2   1   3      -2.07353826         6330.195    -0.341
   3   3p3/2  3/2  -2   3      -2.01174888         3598.574     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.858
                                      (S)             0.863
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000174

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253655     -2312159.000    -0.990
   4   1s1/2  1/2  -1   2    -430.20253258      2312159.067     0.990
                                                      0.067    -0.000

   4   2s1/2 -1/2  -1   7     -48.04828969      -209107.745    -0.998
   4   2s1/2  1/2  -1   3     -48.04790426       209109.881     0.998
                                                      2.135    -0.000

   4   2p3/2 -3/2  -2   9     -40.10285810       -35186.264    -0.998
   4   2p3/2 -1/2  -2   3     -40.10275718       -11733.515    -0.332
   4   2p1/2 -1/2   1   5     -40.73624833       -61878.422     0.331
   4   2p3/2  1/2  -2   3     -40.10265629        11724.120     0.333
   4   2p1/2  1/2   1   3     -40.73634700        61887.452    -0.332
   4   2p3/2  3/2  -2   3     -40.10255543        35186.624     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.48822918       -29939.229    -1.000
   4   3s1/2  1/2  -1   3      -4.48732206        29938.319     1.000
                                                     -0.910     0.000

   4   3p3/2 -3/2  -2  14      -2.38128403        -4284.208    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098759        -1442.139    -0.323
   4   3p1/2 -1/2   1   5      -2.45739769        -7547.607     0.323
   4   3p3/2  1/2  -2   3      -2.38069345         1414.399     0.343
   4   3p1/2  1/2   1   3      -2.45769314         7575.550    -0.343
   4   3p3/2  3/2  -2   3      -2.38040154         4284.004     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.286
                                      (S)             1.292
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000110

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524719      -345275.721    -0.997
   5   1s1/2  1/2  -1   2    -109.41524810       345275.725     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173803       -23352.224    -1.000
   5   2s1/2  1/2  -1   2      -6.77173825        23352.228     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269838        -3547.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269842        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505626        -6011.264     0.333
   5   2p3/2  1/2  -2   6      -3.98269845         1182.502     0.333
   5   2p1/2  1/2   1   3      -4.01505622         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269849         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000566     -1761353.557    -0.992
   6   1s1/2  1/2  -1   2    -355.65000357      1761353.566     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295861      -154128.597    -0.999
   6   2s1/2  1/2  -1   2     -38.16295295       154128.617     0.999
                                                      0.021    -0.000

   6   2p3/2 -3/2  -2  10     -31.29556208       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29556030        -8615.366    -0.333
   6   2p1/2 -1/2   1   5     -31.71854650       -45066.864     0.332
   6   2p3/2  1/2  -2   7     -31.29555852         8615.184     0.333
   6   2p1/2  1/2   1   2     -31.71854826        45067.044    -0.332
   6   2p3/2  3/2  -2   2     -31.29555674        25845.826     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335951       -21260.950    -1.000
   6   3s1/2  1/2  -1   3      -3.39334116        21260.962     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  15      -1.65935113        -2975.534    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934461         -992.184    -0.333
   6   3p1/2 -1/2   1   5      -1.70762072        -5202.415     0.333
   6   3p3/2  1/2  -2   3      -1.65933809          991.508     0.334
   6   3p1/2  1/2   1   3      -1.70762721         5203.086    -0.333
   6   3p3/2  3/2  -2   3      -1.65933157         2975.539     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.042
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05757236     -2023733.670    -0.991
   7   1s1/2  1/2  -1   2    -392.05757112      2023733.669     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01354765      -180158.255    -0.998
   7   2s1/2  1/2  -1   2     -43.01359790       180157.972     0.998
                                                     -0.283     0.000

   7   2p3/2 -3/2  -2   9     -35.61753501       -30275.990    -0.998
   7   2p3/2 -1/2  -2   4     -35.61754799       -10091.356    -0.333
   7   2p1/2 -1/2   1   5     -36.13785005       -53013.839     0.332
   7   2p3/2  1/2  -2   3     -35.61756098        10092.622     0.333
   7   2p1/2  1/2   1   2     -36.13783735        53012.622    -0.332
   7   2p3/2  3/2  -2   2     -35.61757396        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95577228       -25417.348    -1.000
   7   3s1/2  1/2  -1   3      -3.95590058        25417.449     1.000
                                                      0.101    -0.000

   7   3p3/2 -3/2  -2  14      -2.03678466        -3606.377    -1.000
   7   3p3/2 -1/2  -2   3      -2.03682608        -1200.088    -0.335
   7   3p1/2 -1/2   1   5      -2.09844383        -6336.352     0.335
   7   3p3/2  1/2  -2   3      -2.03686755         1204.184     0.331
   7   3p1/2  1/2   1   3      -2.09840220         6332.230    -0.331
   7   3p3/2  3/2  -2   3      -2.03690909         3606.403     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.182
                                      (S)            -0.183
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146861     -2312162.692    -0.990
   8   1s1/2  1/2  -1   2    -430.22147437      2312162.501     0.990
                                                     -0.191     0.000

   8   2s1/2 -1/2  -1   7     -48.06520962      -209113.688    -0.998
   8   2s1/2  1/2  -1   3     -48.06637680       209107.192     0.998
                                                     -6.496     0.000

   8   2p3/2 -3/2  -2   9     -40.12003512       -35187.415    -0.998
   8   2p3/2 -1/2  -2   3     -40.12033961       -11714.795    -0.334
   8   2p1/2 -1/2   1   5     -40.75424134       -61897.289     0.333
   8   2p3/2  1/2  -2   3     -40.12064439        11743.176     0.331
   8   2p1/2  1/2   1   3     -40.75394331        61870.023    -0.330
   8   2p3/2  3/2  -2   3     -40.12094945        35186.318     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50229031       -29953.278    -1.000
   8   3s1/2  1/2  -1   3      -4.50502593        29956.107     1.000
                                                      2.830    -0.000

   8   3p3/2 -3/2  -2  14      -2.39456121        -4288.075    -1.000
   8   3p3/2 -1/2  -2   4      -2.39542703        -1389.791    -0.363
   8   3p1/2 -1/2   1   5      -2.47315085        -7609.046     0.363
   8   3p3/2  1/2  -2   4      -2.39631267         1473.368     0.302
   8   3p1/2  1/2   1   4      -2.47226113         7524.829    -0.302
   8   3p3/2  3/2  -2   3      -2.39721956         4288.715     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.841
                                      (S)            -3.858
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000253


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341281254
                  INT       -0.0341281254     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000344067
                  INT       -0.0000344067     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012553
                  INT        0.0000012553     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119248004
                  INT       -0.0119248004     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003355406
                  INT       -0.0003355406     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000151134
                  INT       -0.0000151134     RAT   1.0000000000
 IT   3  charge   DNS        0.0100766111
                  INT        0.0100766111     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007603721
                  INT       -0.0007603721     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000125144
                  INT        0.0000125144     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370908
                  INT        0.0164370908     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006537954
                  INT       -0.0006537954     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021905
                  INT       -0.0000021905     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338880346
                  INT       -0.0338880346     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000583906
                  INT       -0.0000583906     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000002564
                  INT        0.0000002564     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561951472
                  INT       -0.0561951472     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001934317
                  INT       -0.0001934317     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008030
                  INT        0.0000008030     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559569642
                  INT       -0.0559569642     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000643011
                  INT       -0.0000643011     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000182128
                  INT       -0.0000182128     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452179581
                  INT       -0.0452179581     RAT   1.0000000000
 IT   8  spin     DNS        0.0009922783
                  INT        0.0009922783     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001053434
                  INT       -0.0001053434     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001152
 <SCF>:     TOTDOSEF    27.2899676555  TOTDOSEFX   27.2899676555

 <CHRDNS>:  TOTNOS       9.0000001152  DQ           0.0000001152
 <CHRDNS>:  TOTDOS      27.2899676555  TOTDOSX     27.2899676555


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000012 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086937


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0004  -0.0001  -0.00000  0.00000    -0.27 s      0.00
  p    1.3713   1.5323    0.0054  -0.0002   0.00008 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0084   0.0002  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0018   0.0001  -0.00003  0.00000   -0.00
 sum   3.1739   2.9603    0.0160   0.0000  -0.00013 -0.00000    -0.28 v+c   -0.28
 E_band         1.28607928 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0004  -0.0001  -0.00000  0.00000    -0.54 s      0.28
  p    2.3167   0.6544   -0.0009  -0.0002  -0.00002 -0.00001    -0.01 ns    -0.00
  d   17.4562   2.6102   -0.1489  -0.0028   0.00819 -0.00005    -0.00 cor    0.28
  f    0.3589   0.0666    0.0017   0.0001  -0.00001  0.00000   -0.00
 sum  20.2605   3.8944   -0.1477  -0.0030   0.00817 -0.00005    -0.55 v+c   -0.26
 E_band         2.23388401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0004  -0.0002  -0.00000  0.00000    -0.93 s      0.86
  p    2.1338   0.7211    0.0011  -0.0003   0.00000 -0.00001    -0.00 ns    -0.00
  d   15.9358   3.5947   -0.0453  -0.0089   0.00225  0.00013     0.07 cor    0.86
  f    0.3474   0.0633    0.0017   0.0001  -0.00001  0.00000   -0.00
 sum  18.5415   4.9860   -0.0421  -0.0093   0.00224  0.00012    -0.87 v+c   -0.01
 E_band         2.88150144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1236   0.6413    0.0004  -0.0002  -0.00000  0.00000    -1.17 s      1.29
  p    2.0650   0.7643    0.0018  -0.0004   0.00001 -0.00001    -0.00 ns    -0.01
  d   13.5878   4.5968    0.0439  -0.0133  -0.00148  0.00011     0.10 cor    1.29
  f    0.3357   0.0605    0.0017   0.0001  -0.00001  0.00000   -0.00
 sum  16.1121   6.0630    0.0478  -0.0138  -0.00148  0.00011    -1.07 v+c    0.21
 E_band         3.50840671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0018   0.0001  -0.00000 -0.00000     0.20 s      0.01
  p    1.3040   1.5378    0.0052  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.7612   0.3788   -0.0017  -0.0003   0.00018 -0.00000     0.00 cor    0.01
  f    0.2958   0.0634    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   3.6042   3.0176    0.0053  -0.0004   0.00011 -0.00000     0.21 v+c    0.21
 E_band         1.25933547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0014  -0.0000  -0.00000  0.00000    -0.12 s      0.04
  p    1.6823   0.7343    0.0032  -0.0002  -0.00011  0.00000     0.00 ns    -0.00
  d   10.6683   2.5892    0.0521  -0.0004  -0.00253  0.00000     0.00 cor    0.04
  f    0.3234   0.0693    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  12.8698   3.9424    0.0569  -0.0008  -0.00263  0.00000    -0.11 v+c   -0.07
 E_band         2.15475490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0015   0.0000  -0.00000 -0.00000     0.07 s     -0.18
  p    1.6106   0.7912    0.0036  -0.0002  -0.00011  0.00000     0.00 ns     0.00
  d   15.8817   3.5849    0.0978   0.0022  -0.00367 -0.00009    -0.03 cor   -0.18
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0027   5.0325    0.1030   0.0020  -0.00377 -0.00009     0.04 v+c   -0.15
 E_band         2.79585908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0015   0.0004  -0.00000 -0.00000     2.17 s     -3.86
  p    1.6031   0.8217    0.0033   0.0004  -0.00010 -0.00000    -0.01 ns     0.02
  d   21.6467   4.6092    0.1963   0.0392   0.01087 -0.00063    -0.41 cor   -3.84
  f    0.2980   0.0633    0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.7545   6.1126    0.2012   0.0399   0.01078 -0.00064     1.75 v+c   -2.09
 E_band         3.44866578 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2900   9.0000             0.0035           -0.00012
 E_band         4.87956337 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960341919149073     
 <SCF>:   QEL    21.894358222151364     
 <SCF>:   QEL    22.985998539085820     
 <SCF>:   QEL    24.062956702160360     
 <SCF>:   QEL    13.017554303219690     
 <SCF>:   QEL    21.942435036779731     
 <SCF>:   QEL    23.032461383490418     
 <SCF>:   QEL    24.112570152028713     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455524

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  9.6637D-06     B =  8.0383D-06
     rms-error for type  2:  V =  3.4347D-06     B =  4.2188D-05
     rms-error for type  3:  V =  1.6818D-06     B =  7.4535D-06
     rms-error for type  4:  V =  9.7173D-06     B =  6.0216D-05
     rms-error for type  5:  V =  1.6711D-05     B =  3.3059D-06
     rms-error for type  6:  V =  8.4387D-06     B =  1.0494D-05
     rms-error for type  7:  V =  1.6921D-05     B =  6.3056D-05
     rms-error for type  8:  V =  4.1143D-05     B =  9.3544D-05
     iter. 191     average:  V =  4.1143D-05     B =  9.3544D-05

     execution time for last iteration        13.396 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 191 ERR 0.411E-04 0.935E-04 EF  0.70087 -0.00000 D  27.290 M   0.0035  -0.0001
     ETOT      -3090.30455524    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386344     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027017     2     2    core     -
          V      3  23   2  s  1/2     -42.982314     2     4    core     -
          V      3  23   2  p  1/2     -36.106680
          V      3  23   2  p  3/2     -35.586387     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202545     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048103     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736304
          Cr     4  24   2  p  3/2     -40.102713     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415253     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221540     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065826     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754129
          Cr     8  24   2  p  3/2     -40.120529     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503664     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472691
          Cr     8  24   3  p  3/2      -2.395896     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634459      -345271.223    -0.997
   1   1s1/2  1/2  -1   2    -109.38634249       345271.225     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048327       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048099        23336.121     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122342        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96122253        -1181.297    -0.333
   1   2p1/2 -1/2   1   5      -3.99354165        -6004.718     0.333
   1   2p3/2  1/2  -2   2      -3.96122164         1181.133     0.333
   1   2p1/2  1/2   1   2      -3.99354254         6004.881    -0.333
   1   2p3/2  3/2  -2   2      -3.96122075         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635558     -1761355.711    -0.992
   2   1s1/2  1/2  -1   2    -355.61635455      1761355.717     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.12672449      -154129.998    -0.999
   2   2s1/2  1/2  -1   2     -38.12668449       154130.212     0.999
                                                      0.214    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959779       -25846.513    -0.998
   2   2p3/2 -1/2  -2   4     -31.25958712        -8616.056    -0.333
   2   2p1/2 -1/2   1   5     -31.68257858       -45067.687     0.332
   2   2p3/2  1/2  -2   3     -31.25957646         8614.965     0.333
   2   2p1/2  1/2   1   3     -31.68258904        45068.742    -0.332
   2   2p3/2  3/2  -2   2     -31.25956580        25846.549     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36472012       -21218.289    -1.000
   2   3s1/2  1/2  -1   3      -3.36460253        21218.260     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.63295294        -2965.634    -1.000
   2   3p3/2 -1/2  -2   4      -1.63291409         -990.566    -0.331
   2   3p1/2 -1/2   1   5      -1.68095546        -5183.846     0.331
   2   3p3/2  1/2  -2   3      -1.63287529          986.535     0.335
   2   3p1/2  1/2   1   3      -1.68099430         5187.883    -0.335
   2   3p3/2  3/2  -2   3      -1.63283656         2965.626     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.190
                                      (S)             0.191
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000095

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701748     -2023733.257    -0.991
   3   1s1/2  1/2  -1   2    -392.02701604      2023733.280     0.991
                                                      0.022    -0.000

   3   2s1/2 -1/2  -1   7     -42.98238869      -180157.622    -0.998
   3   2s1/2  1/2  -1   3     -42.98223896       180158.443     0.998
                                                      0.821    -0.000

   3   2p3/2 -3/2  -2   9     -35.58644635       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640696       -10093.963    -0.333
   3   2p1/2 -1/2   1   5     -36.10666081       -53011.679     0.332
   3   2p3/2  1/2  -2   3     -35.58636759        10090.123     0.333
   3   2p1/2  1/2   1   3     -36.10669937        53015.379    -0.332
   3   2p3/2  3/2  -2   2     -35.58632821        30276.196     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92967654       -25385.755    -1.000
   3   3s1/2  1/2  -1   3      -3.92928683        25385.502     1.000
                                                     -0.253     0.000

   3   3p3/2 -3/2  -2  14      -2.01221891        -3598.648    -1.000
   3   3p3/2 -1/2  -2   4      -2.01209119        -1205.879    -0.328
   3   3p1/2 -1/2   1   5      -2.07338081        -6314.717     0.327
   3   3p3/2  1/2  -2   3      -2.01196401         1193.313     0.339
   3   3p1/2  1/2   1   3      -2.07350837         6327.341    -0.339
   3   3p3/2  3/2  -2   3      -2.01183735         3598.588     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.587
                                      (S)             0.590
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000119

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254650     -2312159.016    -0.990
   4   1s1/2  1/2  -1   2    -430.20254374      2312159.062     0.990
                                                      0.045    -0.000

   4   2s1/2 -1/2  -1   7     -48.04823151      -209108.114    -0.998
   4   2s1/2  1/2  -1   3     -48.04797385       209109.541     0.998
                                                      1.427    -0.000

   4   2p3/2 -3/2  -2   9     -40.10281434       -35186.326    -0.998
   4   2p3/2 -1/2  -2   3     -40.10274686       -11731.958    -0.332
   4   2p1/2 -1/2   1   5     -40.73627109       -61879.925     0.331
   4   2p3/2  1/2  -2   3     -40.10267940        11725.676     0.333
   4   2p1/2  1/2   1   3     -40.73633708        61885.963    -0.332
   4   2p3/2  3/2  -2   3     -40.10261195        35186.567     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48807891       -29939.084    -1.000
   4   3s1/2  1/2  -1   3      -4.48747303        29938.471     1.000
                                                     -0.612     0.000

   4   3p3/2 -3/2  -2  14      -2.38113778        -4284.176    -1.000
   4   3p3/2 -1/2  -2   4      -2.38094033        -1437.401    -0.326
   4   3p1/2 -1/2   1   5      -2.45744587        -7552.379     0.326
   4   3p3/2  1/2  -2   3      -2.38074391         1418.878     0.340
   4   3p1/2  1/2   1   3      -2.45764317         7571.039    -0.340
   4   3p3/2  3/2  -2   3      -2.38054848         4284.038     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.856
                                      (S)             0.860
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000073

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525228      -345275.728    -0.997
   5   1s1/2  1/2  -1   2    -109.41525296       345275.730     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173945       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173969        23352.228     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269980        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269987        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505774        -6011.267     0.333
   5   2p3/2  1/2  -2   6      -3.98269993         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505767         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269999         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999547     -1761353.548    -0.992
   6   1s1/2  1/2  -1   2    -355.64999408      1761353.554     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295545      -154128.590    -0.999
   6   2s1/2  1/2  -1   2     -38.16295211       154128.601     0.999
                                                      0.011    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555820       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555713        -8615.329    -0.333
   6   2p1/2 -1/2   1   5     -31.71854397       -45066.895     0.332
   6   2p3/2  1/2  -2   6     -31.29555605         8615.219     0.333
   6   2p1/2  1/2   1   2     -31.71854504        45067.003    -0.332
   6   2p3/2  3/2  -2   2     -31.29555498        25845.822     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335613       -21260.951    -1.000
   6   3s1/2  1/2  -1   3      -3.39334518        21260.959     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934752        -2975.535    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934359         -992.049    -0.333
   6   3p1/2 -1/2   1   5      -1.70762228        -5202.549     0.333
   6   3p3/2  1/2  -2   3      -1.65933967          991.642     0.333
   6   3p1/2  1/2   1   3      -1.70762619         5202.952    -0.333
   6   3p3/2  3/2  -2   3      -1.65933574         2975.538     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755874     -2023733.657    -0.991
   7   1s1/2  1/2  -1   1    -392.05755792      2023733.657     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355275      -180158.187    -0.998
   7   2s1/2  1/2  -1   2     -43.01358407       180158.010     0.998
                                                     -0.177     0.000

   7   2p3/2 -3/2  -2   9     -35.61753699       -30275.977    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754507       -10091.593    -0.333
   7   2p1/2 -1/2   1   5     -36.13784221       -53013.603     0.332
   7   2p3/2  1/2  -2   2     -35.61755316        10092.382     0.333
   7   2p1/2  1/2   1   2     -36.13783430        53012.845    -0.332
   7   2p3/2  3/2  -2   2     -35.61756125        30275.947     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95579649       -25417.362    -1.000
   7   3s1/2  1/2  -1   3      -3.95587643        25417.424     1.000
                                                      0.063    -0.000

   7   3p3/2 -3/2  -2  14      -2.03680823        -3606.381    -1.000
   7   3p3/2 -1/2  -2   3      -2.03683404        -1200.856    -0.334
   7   3p1/2 -1/2   1   5      -2.09843603        -6335.576     0.334
   7   3p3/2  1/2  -2   3      -2.03685987         1203.408     0.332
   7   3p1/2  1/2   1   3      -2.09841010         6333.008    -0.332
   7   3p3/2  3/2  -2   3      -2.03688573         3606.397     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.113
                                      (S)            -0.114
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22153793     -2312162.710    -0.990
   8   1s1/2  1/2  -1   2    -430.22154169      2312162.584     0.990
                                                     -0.126     0.000

   8   2s1/2 -1/2  -1   7     -48.06543873      -209112.674    -0.998
   8   2s1/2  1/2  -1   3     -48.06621329       209108.363     0.998
                                                     -4.311     0.000

   8   2p3/2 -3/2  -2   9     -40.12022596       -35187.248    -0.998
   8   2p3/2 -1/2  -2   3     -40.12042808       -11719.558    -0.333
   8   2p1/2 -1/2   1   5     -40.75422844       -61892.750     0.332
   8   2p3/2  1/2  -2   3     -40.12063033        11738.391     0.332
   8   2p1/2  1/2   1   3     -40.75403067        61874.657    -0.331
   8   2p3/2  3/2  -2   3     -40.12083270        35186.520     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50275582       -29953.789    -1.000
   8   3s1/2  1/2  -1   3      -4.50457158        29955.663     1.000
                                                      1.874    -0.000

   8   3p3/2 -3/2  -2  14      -2.39501333        -4288.190    -1.000
   8   3p3/2 -1/2  -2   4      -2.39559254        -1402.668    -0.353
   8   3p1/2 -1/2   1   5      -2.47299524        -7596.074     0.353
   8   3p3/2  1/2  -2   3      -2.39618059         1458.130     0.313
   8   3p1/2  1/2   1   3      -2.47240449         7540.189    -0.312
   8   3p3/2  3/2  -2   3      -2.39677790         4288.614     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.552
                                      (S)            -2.563
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000168


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341289710
                  INT       -0.0341289710     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000226416
                  INT       -0.0000226416     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008305
                  INT        0.0000008305     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119211321
                  INT       -0.0119211321     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002240356
                  INT       -0.0002240356     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000099009
                  INT       -0.0000099009     RAT   1.0000000000
 IT   3  charge   DNS        0.0100765479
                  INT        0.0100765479     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005065263
                  INT       -0.0005065263     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000084280
                  INT        0.0000084280     RAT   1.0000000000
 IT   4  charge   DNS        0.0164366740
                  INT        0.0164366740     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004340215
                  INT       -0.0004340215     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000014189
                  INT       -0.0000014189     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338883385
                  INT       -0.0338883385     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000387309
                  INT       -0.0000387309     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001704
                  INT        0.0000001704     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561967280
                  INT       -0.0561967280     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001278233
                  INT       -0.0001278233     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005559
                  INT        0.0000005559     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559602713
                  INT       -0.0559602713     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000416998
                  INT       -0.0000416998     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000120109
                  INT       -0.0000120109     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452307642
                  INT       -0.0452307642     RAT   1.0000000000
 IT   8  spin     DNS        0.0006619840
                  INT        0.0006619840     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000699503
                  INT       -0.0000699503     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000022482
 <SCF>:     TOTDOSEF    27.2895153302  TOTDOSEFX   27.2895153302

 <CHRDNS>:  TOTNOS       9.0000022482  DQ           0.0000022482
 <CHRDNS>:  TOTDOS      27.2895153302  TOTDOSX     27.2895153302


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000225 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.70086928


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0003  -0.0001  -0.00000  0.00000    -0.18 s      0.00
  p    1.3713   1.5323    0.0036  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0056   0.0001  -0.00012 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0012   0.0001  -0.00002  0.00000   -0.00
 sum   3.1738   2.9603    0.0107   0.0000  -0.00009 -0.00000    -0.18 v+c   -0.18
 E_band         1.28607725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0002  -0.0001  -0.00000  0.00000    -0.36 s      0.19
  p    2.3166   0.6544   -0.0005  -0.0001  -0.00001 -0.00001    -0.01 ns    -0.00
  d   17.4553   2.6102   -0.0988  -0.0019   0.00545 -0.00003    -0.00 cor    0.19
  f    0.3589   0.0666    0.0012   0.0001  -0.00001  0.00000   -0.00
 sum  20.2594   3.8943   -0.0980  -0.0020   0.00543 -0.00003    -0.36 v+c   -0.17
 E_band         2.23387835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0003  -0.0001  -0.00000  0.00000    -0.63 s      0.59
  p    2.1337   0.7211    0.0008  -0.0002   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9351   3.5947   -0.0293  -0.0060   0.00144  0.00009     0.04 cor    0.59
  f    0.3474   0.0633    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  18.5406   4.9860   -0.0272  -0.0063   0.00144  0.00008    -0.59 v+c    0.00
 E_band         2.88149653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0003  -0.0001  -0.00000  0.00000    -0.77 s      0.86
  p    2.0649   0.7643    0.0013  -0.0002   0.00001 -0.00000    -0.00 ns    -0.00
  d   13.5873   4.5968    0.0294  -0.0089  -0.00100  0.00008     0.07 cor    0.86
  f    0.3357   0.0605    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  16.1114   6.0630    0.0321  -0.0092  -0.00100  0.00007    -0.71 v+c    0.15
 E_band         3.50840375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0012   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.3040   1.5378    0.0035  -0.0000  -0.00005  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0011  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6041   3.0176    0.0036  -0.0003   0.00008 -0.00000     0.14 v+c    0.14
 E_band         1.25933457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0009  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    1.6822   0.7343    0.0022  -0.0002  -0.00007  0.00000     0.00 ns    -0.00
  d   10.6680   2.5892    0.0349  -0.0003  -0.00168  0.00000     0.00 cor    0.03
  f    0.3234   0.0693    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  12.8695   3.9424    0.0382  -0.0005  -0.00175  0.00000    -0.07 v+c   -0.04
 E_band         2.15475241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0010  -0.0000  -0.00000 -0.00000     0.04 s     -0.11
  p    1.6105   0.7912    0.0025  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   15.8814   3.5849    0.0651   0.0014  -0.00243 -0.00006    -0.02 cor   -0.11
  f    0.3104   0.0663    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  18.0023   5.0325    0.0686   0.0013  -0.00250 -0.00006     0.02 v+c   -0.09
 E_band         2.79585711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0010   0.0002  -0.00000 -0.00000     1.44 s     -2.56
  p    1.6030   0.8217    0.0022   0.0002  -0.00007 -0.00000    -0.01 ns     0.01
  d   21.6479   4.6093    0.1305   0.0261   0.00724 -0.00042    -0.27 cor   -2.55
  f    0.2980   0.0633    0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.7556   6.1126    0.1339   0.0265   0.00718 -0.00042     1.17 v+c   -1.39
 E_band         3.44868315 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2895   9.0000             0.0023           -0.00008
 E_band         4.87956252 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339690185013     
 <SCF>:   QEL    21.894347955023250     
 <SCF>:   QEL    22.985992521032365     
 <SCF>:   QEL    24.062953383453543     
 <SCF>:   QEL    13.017554273019199     
 <SCF>:   QEL    21.942432864886257     
 <SCF>:   QEL    23.032462480632983     
 <SCF>:   QEL    24.112589339801517     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11259   0.11259   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455516

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.2044D-05     B =  3.9462D-06
     rms-error for type  2:  V =  9.0001D-05     B =  3.2082D-05
     rms-error for type  3:  V =  3.6311D-05     B =  1.1195D-05
     rms-error for type  4:  V =  1.2789D-05     B =  4.5877D-05
     rms-error for type  5:  V =  5.5149D-05     B =  8.1990D-06
     rms-error for type  6:  V =  6.6232D-05     B =  1.0518D-05
     rms-error for type  7:  V =  2.4892D-05     B =  4.7586D-05
     rms-error for type  8:  V =  2.0857D-04     B =  5.7449D-05
     iter. 192     average:  V =  2.0857D-04     B =  5.7449D-05

     execution time for last iteration        13.409 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 192 ERR 0.209E-03 0.574E-04 EF  0.70087 -0.00000 D  27.290 M   0.0023  -0.0001
     ETOT      -3090.30455516    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386344     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616355     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027017     2     2    core     -
          V      3  23   2  s  1/2     -42.982314     2     4    core     -
          V      3  23   2  p  1/2     -36.106680
          V      3  23   2  p  3/2     -35.586387     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202545     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048103     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736304
          Cr     4  24   2  p  3/2     -40.102713     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415253     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649995     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221541     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065827     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754130
          Cr     8  24   2  p  3/2     -40.120530     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503664     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472691
          Cr     8  24   3  p  3/2      -2.395896     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634467      -345271.223    -0.997
   1   1s1/2  1/2  -1   2    -109.38634260       345271.225     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048325       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048101        23336.121     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122341        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96122253        -1181.296    -0.333
   1   2p1/2 -1/2   1   5      -3.99354166        -6004.719     0.333
   1   2p3/2  1/2  -2   2      -3.96122165         1181.134     0.333
   1   2p1/2  1/2   1   2      -3.99354254         6004.880    -0.333
   1   2p3/2  3/2  -2   2      -3.96122077         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635580     -1761355.711    -0.992
   2   1s1/2  1/2  -1   2    -355.61635479      1761355.717     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.12672435      -154129.999    -0.999
   2   2s1/2  1/2  -1   2     -38.12668479       154130.211     0.999
                                                      0.212    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959771       -25846.513    -0.998
   2   2p3/2 -1/2  -2   4     -31.25958716        -8616.050    -0.333
   2   2p1/2 -1/2   1   5     -31.68257873       -45067.693     0.332
   2   2p3/2  1/2  -2   3     -31.25957662         8614.971     0.333
   2   2p1/2  1/2   1   3     -31.68258908        45068.736    -0.332
   2   2p3/2  3/2  -2   2     -31.25956607        25846.549     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36471948       -21218.289    -1.000
   2   3s1/2  1/2  -1   3      -3.36460314        21218.260     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.63295230        -2965.634    -1.000
   2   3p3/2 -1/2  -2   4      -1.63291386         -990.544    -0.331
   2   3p1/2 -1/2   1   5      -1.68095565        -5183.868     0.331
   2   3p3/2  1/2  -2   3      -1.63287549          986.556     0.335
   2   3p1/2  1/2   1   3      -1.68099408         5187.862    -0.335
   2   3p3/2  3/2  -2   3      -1.63283717         2965.626     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.188
                                      (S)             0.189
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000094

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701778     -2023733.258    -0.991
   3   1s1/2  1/2  -1   2    -392.02701636      2023733.280     0.991
                                                      0.022    -0.000

   3   2s1/2 -1/2  -1   7     -42.98238805      -180157.627    -0.998
   3   2s1/2  1/2  -1   3     -42.98223987       180158.439     0.998
                                                      0.812    -0.000

   3   2p3/2 -3/2  -2   9     -35.58644589       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640692       -10093.943    -0.333
   3   2p1/2 -1/2   1   5     -36.10666117       -53011.698     0.332
   3   2p3/2  1/2  -2   3     -35.58636795        10090.143     0.333
   3   2p1/2  1/2   1   3     -36.10669933        53015.360    -0.332
   3   2p3/2  3/2  -2   2     -35.58632899        30276.196     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92967453       -25385.754    -1.000
   3   3s1/2  1/2  -1   3      -3.92928887        25385.503     1.000
                                                     -0.251     0.000

   3   3p3/2 -3/2  -2  14      -2.01221694        -3598.647    -1.000
   3   3p3/2 -1/2  -2   4      -2.01209056        -1205.813    -0.328
   3   3p1/2 -1/2   1   5      -2.07338148        -6314.784     0.328
   3   3p3/2  1/2  -2   3      -2.01196470         1193.377     0.339
   3   3p1/2  1/2   1   3      -2.07350771         6327.277    -0.338
   3   3p3/2  3/2  -2   3      -2.01183935         3598.589     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.581
                                      (S)             0.584
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000118

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254673     -2312159.017    -0.990
   4   1s1/2  1/2  -1   2    -430.20254399      2312159.062     0.990
                                                      0.045    -0.000

   4   2s1/2 -1/2  -1   7     -48.04823019      -209108.122    -0.998
   4   2s1/2  1/2  -1   3     -48.04797545       209109.533     0.998
                                                      1.411    -0.000

   4   2p3/2 -3/2  -2   9     -40.10281334       -35186.328    -0.998
   4   2p3/2 -1/2  -2   3     -40.10274663       -11731.923    -0.332
   4   2p1/2 -1/2   1   5     -40.73627162       -61879.959     0.331
   4   2p3/2  1/2  -2   3     -40.10267993        11725.712     0.333
   4   2p1/2  1/2   1   3     -40.73633685        61885.929    -0.332
   4   2p3/2  3/2  -2   3     -40.10261325        35186.566     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48807548       -29939.080    -1.000
   4   3s1/2  1/2  -1   3      -4.48747648        29938.475     1.000
                                                     -0.605     0.000

   4   3p3/2 -3/2  -2  14      -2.38113445        -4284.175    -1.000
   4   3p3/2 -1/2  -2   4      -2.38093926        -1437.294    -0.326
   4   3p1/2 -1/2   1   5      -2.45744698        -7552.487     0.326
   4   3p3/2  1/2  -2   3      -2.38074506         1418.981     0.340
   4   3p1/2  1/2   1   3      -2.45764204         7570.936    -0.340
   4   3p3/2  3/2  -2   3      -2.38055185         4284.039     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.846
                                      (S)             0.850
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000072

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525236      -345275.728    -0.997
   5   1s1/2  1/2  -1   2    -109.41525303       345275.730     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173947       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77173971        23352.228     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269982        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269989        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505776        -6011.267     0.333
   5   2p3/2  1/2  -2   6      -3.98269995         1182.505     0.333
   5   2p1/2  1/2   1   3      -4.01505769         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98270002         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999522     -1761353.547    -0.992
   6   1s1/2  1/2  -1   2    -355.64999384      1761353.553     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295537      -154128.590    -0.999
   6   2s1/2  1/2  -1   2     -38.16295208       154128.601     0.999
                                                      0.011    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555810       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555705        -8615.328    -0.333
   6   2p1/2 -1/2   1   5     -31.71854391       -45066.895     0.332
   6   2p3/2  1/2  -2   6     -31.29555599         8615.220     0.333
   6   2p1/2  1/2   1   2     -31.71854496        45067.002    -0.332
   6   2p3/2  3/2  -2   2     -31.29555493        25845.822     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335606       -21260.951    -1.000
   6   3s1/2  1/2  -1   3      -3.39334528        21260.959     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934744        -2975.535    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934357         -992.046    -0.333
   6   3p1/2 -1/2   1   5      -1.70762233        -5202.552     0.333
   6   3p3/2  1/2  -2   3      -1.65933971          991.645     0.333
   6   3p1/2  1/2   1   3      -1.70762617         5202.949    -0.333
   6   3p3/2  3/2  -2   3      -1.65933584         2975.538     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755838     -2023733.657    -0.991
   7   1s1/2  1/2  -1   1    -392.05755757      2023733.657     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355284      -180158.185    -0.998
   7   2s1/2  1/2  -1   2     -43.01358370       180158.011     0.998
                                                     -0.174     0.000

   7   2p3/2 -3/2  -2   9     -35.61753701       -30275.977    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754497       -10091.599    -0.333
   7   2p1/2 -1/2   1   5     -36.13784199       -53013.597     0.332
   7   2p3/2  1/2  -2   2     -35.61755294        10092.376     0.333
   7   2p1/2  1/2   1   2     -36.13783420        53012.851    -0.332
   7   2p3/2  3/2  -2   2     -35.61756091        30275.947     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95579709       -25417.362    -1.000
   7   3s1/2  1/2  -1   3      -3.95587584        25417.424     1.000
                                                      0.062    -0.000

   7   3p3/2 -3/2  -2  14      -2.03680881        -3606.381    -1.000
   7   3p3/2 -1/2  -2   3      -2.03683424        -1200.875    -0.334
   7   3p1/2 -1/2   1   5      -2.09843584        -6335.557     0.334
   7   3p3/2  1/2  -2   3      -2.03685969         1203.389     0.332
   7   3p1/2  1/2   1   3      -2.09841029         6333.028    -0.332
   7   3p3/2  3/2  -2   3      -2.03688516         3606.397     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.112
                                      (S)            -0.112
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22153957     -2312162.710    -0.990
   8   1s1/2  1/2  -1   2    -430.22154328      2312162.585     0.990
                                                     -0.125     0.000

   8   2s1/2 -1/2  -1   7     -48.06544395      -209112.651    -0.998
   8   2s1/2  1/2  -1   3     -48.06620970       209108.389     0.998
                                                     -4.262     0.000

   8   2p3/2 -3/2  -2   9     -40.12023033       -35187.244    -0.998
   8   2p3/2 -1/2  -2   3     -40.12043015       -11719.665    -0.333
   8   2p1/2 -1/2   1   5     -40.75422824       -61892.648     0.332
   8   2p3/2  1/2  -2   3     -40.12063009        11738.284     0.332
   8   2p1/2  1/2   1   3     -40.75403272        61874.761    -0.331
   8   2p3/2  3/2  -2   3     -40.12083016        35186.524     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50276627       -29953.801    -1.000
   8   3s1/2  1/2  -1   3      -4.50456138        29955.654     1.000
                                                      1.853    -0.000

   8   3p3/2 -3/2  -2  14      -2.39502347        -4288.193    -1.000
   8   3p3/2 -1/2  -2   4      -2.39559620        -1402.963    -0.353
   8   3p1/2 -1/2   1   5      -2.47299180        -7595.778     0.353
   8   3p3/2  1/2  -2   3      -2.39617757         1457.794     0.313
   8   3p1/2  1/2   1   3      -2.47240775         7540.528    -0.313
   8   3p3/2  3/2  -2   3      -2.39676798         4288.612     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.523
                                      (S)            -2.534
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000166


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341289567
                  INT       -0.0341289567     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000223769
                  INT       -0.0000223769     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008209
                  INT        0.0000008209     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119211752
                  INT       -0.0119211752     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002215397
                  INT       -0.0002215397     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000097828
                  INT       -0.0000097828     RAT   1.0000000000
 IT   3  charge   DNS        0.0100765714
                  INT        0.0100765714     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005008081
                  INT       -0.0005008081     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000083359
                  INT        0.0000083359     RAT   1.0000000000
 IT   4  charge   DNS        0.0164367747
                  INT        0.0164367747     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004290727
                  INT       -0.0004290727     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000014008
                  INT       -0.0000014008     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338883262
                  INT       -0.0338883262     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000382885
                  INT       -0.0000382885     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001684
                  INT        0.0000001684     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561966872
                  INT       -0.0561966872     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001263498
                  INT       -0.0001263498     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005500
                  INT        0.0000005500     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559602235
                  INT       -0.0559602235     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000412112
                  INT       -0.0000412112     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000118698
                  INT       -0.0000118698     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452308757
                  INT       -0.0452308757     RAT   1.0000000000
 IT   8  spin     DNS        0.0006545511
                  INT        0.0006545511     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000691539
                  INT       -0.0000691539     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002048
 <SCF>:     TOTDOSEF    27.2895325222  TOTDOSEFX   27.2895325222

 <CHRDNS>:  TOTNOS       9.0000002048  DQ           0.0000002048
 <CHRDNS>:  TOTDOS      27.2895325222  TOTDOSX     27.2895325222


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000020 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086928


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0003  -0.0001  -0.00000  0.00000    -0.18 s      0.00
  p    1.3713   1.5323    0.0036  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0055   0.0001  -0.00012 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0012   0.0001  -0.00002  0.00000   -0.00
 sum   3.1738   2.9603    0.0106   0.0000  -0.00009 -0.00000    -0.18 v+c   -0.18
 E_band         1.28607721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0002  -0.0001  -0.00000  0.00000    -0.35 s      0.19
  p    2.3166   0.6544   -0.0005  -0.0001  -0.00001 -0.00001    -0.01 ns    -0.00
  d   17.4553   2.6102   -0.0977  -0.0019   0.00539 -0.00003    -0.00 cor    0.19
  f    0.3589   0.0666    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  20.2594   3.8943   -0.0969  -0.0020   0.00537 -0.00003    -0.36 v+c   -0.17
 E_band         2.23387817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0003  -0.0001  -0.00000  0.00000    -0.62 s      0.58
  p    2.1337   0.7211    0.0008  -0.0002   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9351   3.5947   -0.0290  -0.0060   0.00143  0.00009     0.04 cor    0.58
  f    0.3474   0.0633    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  18.5406   4.9860   -0.0268  -0.0062   0.00142  0.00008    -0.58 v+c    0.00
 E_band         2.88149642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0003  -0.0001  -0.00000  0.00000    -0.76 s      0.85
  p    2.0649   0.7643    0.0013  -0.0002   0.00001 -0.00000    -0.00 ns    -0.00
  d   13.5873   4.5968    0.0291  -0.0088  -0.00099  0.00008     0.07 cor    0.85
  f    0.3357   0.0605    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  16.1114   6.0630    0.0317  -0.0091  -0.00099  0.00007    -0.70 v+c    0.15
 E_band         3.50840370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0012   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.3040   1.5378    0.0034  -0.0000  -0.00005  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0011  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.2958   0.0634    0.0000  -0.0001   0.00001 -0.00000    0.00
 sum   3.6041   3.0176    0.0036  -0.0003   0.00008 -0.00000     0.14 v+c    0.14
 E_band         1.25933455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0009  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    1.6822   0.7343    0.0022  -0.0002  -0.00007  0.00000     0.00 ns    -0.00
  d   10.6680   2.5892    0.0345  -0.0003  -0.00166  0.00000     0.00 cor    0.03
  f    0.3234   0.0693    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  12.8695   3.9424    0.0377  -0.0005  -0.00173  0.00000    -0.07 v+c   -0.04
 E_band         2.15475238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0010  -0.0000  -0.00000 -0.00000     0.04 s     -0.11
  p    1.6105   0.7912    0.0024  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   15.8814   3.5849    0.0644   0.0014  -0.00241 -0.00006    -0.02 cor   -0.11
  f    0.3104   0.0663    0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  18.0023   5.0325    0.0679   0.0012  -0.00247 -0.00006     0.02 v+c   -0.09
 E_band         2.79585710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0010   0.0002  -0.00000 -0.00000     1.43 s     -2.53
  p    1.6030   0.8217    0.0022   0.0002  -0.00007 -0.00000    -0.01 ns     0.01
  d   21.6479   4.6093    0.1291   0.0258   0.00716 -0.00041    -0.27 cor   -2.52
  f    0.2980   0.0633    0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.7556   6.1126    0.1324   0.0262   0.00710 -0.00042     1.15 v+c   -1.37
 E_band         3.44868339 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2895   9.0000             0.0022           -0.00008
 E_band         4.87956249 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339629466681     
 <SCF>:   QEL    21.894347664062209     
 <SCF>:   QEL    22.985992392659853     
 <SCF>:   QEL    24.062953356902266     
 <SCF>:   QEL    13.017554293734600     
 <SCF>:   QEL    21.942432870669439     
 <SCF>:   QEL    23.032462581744660     
 <SCF>:   QEL    24.112589530283195     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565   0.00000    1  -0.00961   0.00673
       3   721  23  22.98599  -0.01401  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11259   0.11259   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455515

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.2130D-05     B =  4.0116D-06
     rms-error for type  2:  V =  9.2801D-05     B =  3.1998D-05
     rms-error for type  3:  V =  3.7096D-05     B =  1.1594D-05
     rms-error for type  4:  V =  1.2535D-05     B =  4.5538D-05
     rms-error for type  5:  V =  5.5509D-05     B =  8.2551D-06
     rms-error for type  6:  V =  6.6814D-05     B =  1.0511D-05
     rms-error for type  7:  V =  2.4014D-05     B =  4.7342D-05
     rms-error for type  8:  V =  2.0931D-04     B =  5.6694D-05
     iter. 193     average:  V =  2.0931D-04     B =  5.6694D-05

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 193 ERR 0.209E-03 0.567E-04 EF  0.70087 -0.00000 D  27.290 M   0.0022  -0.0001
     ETOT      -3090.30455515    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386345     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682584
          Ti     2  22   2  p  3/2     -31.259582     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680974
          Ti     2  22   3  p  3/2      -1.632894     6    18    core     -

          V      3  23   1  s  1/2    -392.027018     2     2    core     -
          V      3  23   2  s  1/2     -42.982314     2     4    core     -
          V      3  23   2  p  1/2     -36.106681
          V      3  23   2  p  3/2     -35.586388     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202547     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048103     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736305
          Cr     4  24   2  p  3/2     -40.102714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057556     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221551     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065831     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754135
          Cr     8  24   2  p  3/2     -40.120535     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634566      -345271.224    -0.997
   1   1s1/2  1/2  -1   2    -109.38634364       345271.226     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048350       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048132        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122366        -3543.645    -1.000
   1   2p3/2 -1/2  -2   4      -3.96122280        -1181.294    -0.333
   1   2p1/2 -1/2   1   5      -3.99354196        -6004.722     0.333
   1   2p3/2  1/2  -2   2      -3.96122195         1181.137     0.333
   1   2p1/2  1/2   1   2      -3.99354281         6004.878    -0.333
   1   2p3/2  3/2  -2   2      -3.96122109         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635612     -1761355.713    -0.992
   2   1s1/2  1/2  -1   2    -355.61635513      1761355.718     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.12672350      -154130.003    -0.999
   2   2s1/2  1/2  -1   2     -38.12668486       154130.210     0.999
                                                      0.207    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959703       -25846.514    -0.998
   2   2p3/2 -1/2  -2   4     -31.25958673        -8616.038    -0.333
   2   2p1/2 -1/2   1   5     -31.68257855       -45067.706     0.332
   2   2p3/2  1/2  -2   3     -31.25957643         8614.983     0.333
   2   2p1/2  1/2   1   3     -31.68258865        45068.725    -0.332
   2   2p3/2  3/2  -2   2     -31.25956613        25846.549     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36471743       -21218.288    -1.000
   2   3s1/2  1/2  -1   3      -3.36460384        21218.260     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.63295031        -2965.634    -1.000
   2   3p3/2 -1/2  -2   4      -1.63291277         -990.497    -0.331
   2   3p1/2 -1/2   1   5      -1.68095545        -5183.915     0.331
   2   3p3/2  1/2  -2   3      -1.63287530          986.603     0.335
   2   3p1/2  1/2   1   3      -1.68099298         5187.815    -0.335
   2   3p3/2  3/2  -2   3      -1.63283788         2965.626     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000092

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701897     -2023733.259    -0.991
   3   1s1/2  1/2  -1   2    -392.02701758      2023733.281     0.991
                                                      0.022    -0.000

   3   2s1/2 -1/2  -1   7     -42.98238703      -180157.637    -0.998
   3   2s1/2  1/2  -1   3     -42.98224171       180158.433     0.998
                                                      0.797    -0.000

   3   2p3/2 -3/2  -2   9     -35.58644526       -30276.060    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640704       -10093.907    -0.333
   3   2p1/2 -1/2   1   5     -36.10666204       -53011.734     0.332
   3   2p3/2  1/2  -2   3     -35.58636882        10090.179     0.333
   3   2p1/2  1/2   1   3     -36.10669947        53015.325    -0.332
   3   2p3/2  3/2  -2   2     -35.58633061        30276.195     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92967069       -25385.752    -1.000
   3   3s1/2  1/2  -1   3      -3.92929244        25385.506     1.000
                                                     -0.246     0.000

   3   3p3/2 -3/2  -2  14      -2.01221319        -3598.647    -1.000
   3   3p3/2 -1/2  -2   4      -2.01208924        -1205.691    -0.328
   3   3p1/2 -1/2   1   5      -2.07338254        -6314.906     0.328
   3   3p3/2  1/2  -2   3      -2.01196580         1193.495     0.339
   3   3p1/2  1/2   1   3      -2.07350635         6327.159    -0.338
   3   3p3/2  3/2  -2   3      -2.01184285         3598.589     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.569
                                      (S)             0.573
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000116

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254794     -2312159.018    -0.990
   4   1s1/2  1/2  -1   2    -430.20254524      2312159.062     0.990
                                                      0.044    -0.000

   4   2s1/2 -1/2  -1   7     -48.04822813      -209108.139    -0.998
   4   2s1/2  1/2  -1   3     -48.04797862       209109.520     0.998
                                                      1.381    -0.000

   4   2p3/2 -3/2  -2   9     -40.10281194       -35186.331    -0.998
   4   2p3/2 -1/2  -2   3     -40.10274660       -11731.859    -0.332
   4   2p1/2 -1/2   1   5     -40.73627295       -61880.021     0.331
   4   2p3/2  1/2  -2   3     -40.10268127        11725.775     0.333
   4   2p1/2  1/2   1   3     -40.73633684        61885.868    -0.332
   4   2p3/2  3/2  -2   3     -40.10261595        35186.564     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48806924       -29939.074    -1.000
   4   3s1/2  1/2  -1   3      -4.48748265        29938.481     1.000
                                                     -0.594     0.000

   4   3p3/2 -3/2  -2  14      -2.38112838        -4284.174    -1.000
   4   3p3/2 -1/2  -2   4      -2.38093726        -1437.099    -0.327
   4   3p1/2 -1/2   1   5      -2.45744894        -7552.683     0.326
   4   3p3/2  1/2  -2   3      -2.38074709         1419.167     0.340
   4   3p1/2  1/2   1   3      -2.45763996         7570.749    -0.340
   4   3p3/2  3/2  -2   3      -2.38055787         4284.040     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.828
                                      (S)             0.832
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000071

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525329      -345275.729    -0.997
   5   1s1/2  1/2  -1   2    -109.41525396       345275.731     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173982       -23352.225    -1.000
   5   2s1/2  1/2  -1   2      -6.77174006        23352.228     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.98270016        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270023        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505810        -6011.267     0.333
   5   2p3/2  1/2  -2   2      -3.98270030         1182.506     0.333
   5   2p1/2  1/2   1   3      -4.01505804         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98270036         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999420     -1761353.546    -0.992
   6   1s1/2  1/2  -1   2    -355.64999285      1761353.552     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295512      -154128.589    -0.999
   6   2s1/2  1/2  -1   2     -38.16295190       154128.600     0.999
                                                      0.011    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555778       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555674        -8615.327    -0.333
   6   2p1/2 -1/2   1   5     -31.71854362       -45066.896     0.332
   6   2p3/2  1/2  -2   6     -31.29555571         8615.221     0.333
   6   2p1/2  1/2   1   2     -31.71854465        45067.000    -0.332
   6   2p3/2  3/2  -2   2     -31.29555467        25845.822     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335593       -21260.951    -1.000
   6   3s1/2  1/2  -1   3      -3.39334538        21260.959     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934730        -2975.535    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934351         -992.042    -0.333
   6   3p1/2 -1/2   1   5      -1.70762235        -5202.556     0.333
   6   3p3/2  1/2  -2   3      -1.65933973          991.649     0.333
   6   3p1/2  1/2   1   3      -1.70762611         5202.945    -0.333
   6   3p3/2  3/2  -2   3      -1.65933595         2975.538     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755676     -2023733.655    -0.991
   7   1s1/2  1/2  -1   1    -392.05755597      2023733.655     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355270      -180158.181    -0.998
   7   2s1/2  1/2  -1   2     -43.01358275       180158.012     0.998
                                                     -0.169     0.000

   7   2p3/2 -3/2  -2   9     -35.61753666       -30275.976    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754441       -10091.609    -0.333
   7   2p1/2 -1/2   1   5     -36.13784121       -53013.587     0.332
   7   2p3/2  1/2  -2   2     -35.61755217        10092.365     0.333
   7   2p1/2  1/2   1   2     -36.13783363        53012.860    -0.332
   7   2p3/2  3/2  -2   2     -35.61755993        30275.947     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95579808       -25417.362    -1.000
   7   3s1/2  1/2  -1   3      -3.95587477        25417.422     1.000
                                                      0.060    -0.000

   7   3p3/2 -3/2  -2  14      -2.03680979        -3606.381    -1.000
   7   3p3/2 -1/2  -2   3      -2.03683455        -1200.908    -0.334
   7   3p1/2 -1/2   1   5      -2.09843548        -6335.524     0.334
   7   3p3/2  1/2  -2   3      -2.03685934         1203.356     0.332
   7   3p1/2  1/2   1   3      -2.09841060         6333.060    -0.332
   7   3p3/2  3/2  -2   3      -2.03688414         3606.396     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.109
                                      (S)            -0.109
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22154871     -2312162.716    -0.990
   8   1s1/2  1/2  -1   2    -430.22155233      2312162.594     0.990
                                                     -0.122     0.000

   8   2s1/2 -1/2  -1   7     -48.06545636      -209112.617    -0.998
   8   2s1/2  1/2  -1   3     -48.06620598       209108.444     0.998
                                                     -4.173     0.000

   8   2p3/2 -3/2  -2   9     -40.12024156       -35187.239    -0.998
   8   2p3/2 -1/2  -2   3     -40.12043717       -11719.862    -0.333
   8   2p1/2 -1/2   1   5     -40.75423113       -61892.464     0.332
   8   2p3/2  1/2  -2   3     -40.12063290        11738.088     0.332
   8   2p1/2  1/2   1   3     -40.75403973        61874.954    -0.331
   8   2p3/2  3/2  -2   3     -40.12082874        35186.534     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50278618       -29953.825    -1.000
   8   3s1/2  1/2  -1   3      -4.50454352        29955.638     1.000
                                                      1.813    -0.000

   8   3p3/2 -3/2  -2  14      -2.39504279        -4288.198    -1.000
   8   3p3/2 -1/2  -2   4      -2.39560366        -1403.502    -0.353
   8   3p1/2 -1/2   1   5      -2.47298628        -7595.236     0.353
   8   3p3/2  1/2  -2   3      -2.39617281         1457.179     0.313
   8   3p1/2  1/2   1   3      -2.47241452         7541.149    -0.313
   8   3p3/2  3/2  -2   3      -2.39675062         4288.608     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.471
                                      (S)            -2.481
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000163


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341290114
                  INT       -0.0341290114     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000218978
                  INT       -0.0000218978     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008034
                  INT        0.0000008034     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119214523
                  INT       -0.0119214523     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002168611
                  INT       -0.0002168611     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000095761
                  INT       -0.0000095761     RAT   1.0000000000
 IT   3  charge   DNS        0.0100762129
                  INT        0.0100762129     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004903810
                  INT       -0.0004903810     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000081679
                  INT        0.0000081679     RAT   1.0000000000
 IT   4  charge   DNS        0.0164364024
                  INT        0.0164364024     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004200587
                  INT       -0.0004200587     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000013672
                  INT       -0.0000013672     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338883724
                  INT       -0.0338883724     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000374828
                  INT       -0.0000374828     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001648
                  INT        0.0000001648     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561968822
                  INT       -0.0561968822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001236598
                  INT       -0.0001236598     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005398
                  INT        0.0000005398     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559604313
                  INT       -0.0559604313     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000403028
                  INT       -0.0000403028     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000116141
                  INT       -0.0000116141     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452309258
                  INT       -0.0452309258     RAT   1.0000000000
 IT   8  spin     DNS        0.0006409885
                  INT        0.0006409885     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000676998
                  INT       -0.0000676998     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000022727
 <SCF>:     TOTDOSEF    27.2895578994  TOTDOSEFX   27.2895578994

 <CHRDNS>:  TOTNOS       9.0000022727  DQ           0.0000022727
 <CHRDNS>:  TOTDOS      27.2895578994  TOTDOSX     27.2895578994


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000227 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.70086919


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0003  -0.0001  -0.00000  0.00000    -0.17 s      0.00
  p    1.3713   1.5323    0.0035  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0054   0.0001  -0.00012 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0012   0.0001  -0.00002  0.00000   -0.00
 sum   3.1738   2.9603    0.0104   0.0000  -0.00009 -0.00000    -0.18 v+c   -0.18
 E_band         1.28607686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0002  -0.0001  -0.00000  0.00000    -0.34 s      0.18
  p    2.3166   0.6544   -0.0005  -0.0001  -0.00001 -0.00001    -0.01 ns    -0.00
  d   17.4552   2.6101   -0.0956  -0.0018   0.00528 -0.00003    -0.00 cor    0.18
  f    0.3589   0.0666    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  20.2593   3.8943   -0.0948  -0.0020   0.00526 -0.00003    -0.35 v+c   -0.17
 E_band         2.23387128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0002  -0.0001  -0.00000  0.00000    -0.61 s      0.57
  p    2.1337   0.7211    0.0008  -0.0002   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9350   3.5947   -0.0283  -0.0058   0.00139  0.00008     0.04 cor    0.57
  f    0.3474   0.0633    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  18.5405   4.9860   -0.0262  -0.0061   0.00139  0.00008    -0.57 v+c    0.00
 E_band         2.88149248 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0003  -0.0001  -0.00000  0.00000    -0.75 s      0.83
  p    2.0649   0.7643    0.0012  -0.0002   0.00001 -0.00000    -0.00 ns    -0.00
  d   13.5873   4.5968    0.0285  -0.0086  -0.00097  0.00007     0.06 cor    0.83
  f    0.3357   0.0605    0.0011   0.0001  -0.00001  0.00000   -0.00
 sum  16.1114   6.0629    0.0310  -0.0089  -0.00097  0.00007    -0.69 v+c    0.14
 E_band         3.50840096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0012   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.3040   1.5378    0.0034  -0.0000  -0.00005  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0011  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.2958   0.0634    0.0000  -0.0000   0.00001 -0.00000    0.00
 sum   3.6041   3.0176    0.0035  -0.0002   0.00008 -0.00000     0.14 v+c    0.14
 E_band         1.25933418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0009  -0.0000  -0.00000  0.00000    -0.07 s      0.02
  p    1.6822   0.7343    0.0021  -0.0002  -0.00007  0.00000     0.00 ns    -0.00
  d   10.6681   2.5892    0.0338  -0.0003  -0.00163  0.00000     0.00 cor    0.02
  f    0.3234   0.0693    0.0001  -0.0001   0.00001 -0.00000    0.00
 sum  12.8695   3.9424    0.0370  -0.0005  -0.00169  0.00000    -0.07 v+c   -0.04
 E_band         2.15475106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0009  -0.0000  -0.00000 -0.00000     0.04 s     -0.11
  p    1.6105   0.7912    0.0024  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d   15.8814   3.5849    0.0630   0.0014  -0.00236 -0.00006    -0.02 cor   -0.11
  f    0.3104   0.0663    0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  18.0023   5.0325    0.0664   0.0012  -0.00242 -0.00006     0.02 v+c   -0.09
 E_band         2.79585661 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0010   0.0002  -0.00000 -0.00000     1.40 s     -2.48
  p    1.6030   0.8217    0.0022   0.0002  -0.00006 -0.00000    -0.01 ns     0.01
  d   21.6481   4.6093    0.1264   0.0252   0.00701 -0.00041    -0.26 cor   -2.47
  f    0.2980   0.0633    0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.7557   6.1126    0.1296   0.0257   0.00695 -0.00041     1.13 v+c   -1.34
 E_band         3.44869331 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2896   9.0000             0.0022           -0.00007
 E_band         4.87956194 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339259197191     
 <SCF>:   QEL    21.894336556081939     
 <SCF>:   QEL    22.985986533481888     
 <SCF>:   QEL    24.062949643457340     
 <SCF>:   QEL    13.017553774285467     
 <SCF>:   QEL    21.942430948050728     
 <SCF>:   QEL    23.032462350126789     
 <SCF>:   QEL    24.112606639125662     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00962   0.00674
       2   721  22  21.89434  -0.10566   0.00000    1  -0.00962   0.00674
       3   721  23  22.98599  -0.01401   0.00000    1  -0.00962   0.00674
       4   721  24  24.06295   0.06295  -0.00000    1  -0.00962   0.00674
       5   721  13  13.01755   0.01755  -0.00000    2   0.00962  -0.00674
       6   721  22  21.94243  -0.05757   0.00000    2   0.00962  -0.00674
       7   721  23  23.03246   0.03246  -0.00000    2   0.00962  -0.00674
       8   721  24  24.11261   0.11261   0.00000    2   0.00962  -0.00674

     total energy       -3090.30455515

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.4128D-05     B =  4.6237D-06
     rms-error for type  2:  V =  1.9420D-04     B =  3.0664D-05
     rms-error for type  3:  V =  7.5765D-05     B =  1.2383D-05
     rms-error for type  4:  V =  2.5710D-05     B =  4.5967D-05
     rms-error for type  5:  V =  9.3975D-05     B =  9.2930D-06
     rms-error for type  6:  V =  1.2086D-04     B =  1.0599D-05
     rms-error for type  7:  V =  5.5225D-05     B =  4.6493D-05
     rms-error for type  8:  V =  3.8924D-04     B =  5.4405D-05
     iter. 194     average:  V =  3.8924D-04     B =  5.4405D-05

     execution time for last iteration        13.389 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 194 ERR 0.389E-03 0.544E-04 EF  0.70087 -0.00000 D  27.290 M   0.0022  -0.0001
     ETOT      -3090.30455515    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386345     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616360     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027023     2     2    core     -
          V      3  23   2  s  1/2     -42.982316     2     4    core     -
          V      3  23   2  p  1/2     -36.106683
          V      3  23   2  p  3/2     -35.586390     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202550     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048105     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736307
          Cr     4  24   2  p  3/2     -40.102716     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649990     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057552     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955836     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221568     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065840     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754145
          Cr     8  24   2  p  3/2     -40.120545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634579      -345271.224    -0.997
   1   1s1/2  1/2  -1   2    -109.38634430       345271.226     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048282       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75048121        23336.123     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122300        -3543.646    -1.000
   1   2p3/2 -1/2  -2   4      -3.96122238        -1181.273    -0.333
   1   2p1/2 -1/2   1   5      -3.99354176        -6004.743     0.333
   1   2p3/2  1/2  -2   6      -3.96122175         1181.157     0.333
   1   2p1/2  1/2   1   2      -3.99354239         6004.858    -0.333
   1   2p3/2  3/2  -2   2      -3.96122112         3543.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636046     -1761355.716    -0.992
   2   1s1/2  1/2  -1   1    -355.61635970      1761355.720     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.12672139      -154130.031    -0.999
   2   2s1/2  1/2  -1   2     -38.12669170       154130.190     0.999
                                                      0.159    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959604       -25846.519    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958813        -8615.916    -0.333
   2   2p1/2 -1/2   1   5     -31.68258233       -45067.825     0.332
   2   2p3/2  1/2  -2   3     -31.25958021         8615.106     0.333
   2   2p1/2  1/2   1   3     -31.68259009        45068.608    -0.332
   2   2p3/2  3/2  -2   2     -31.25957230        25846.546     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36470508       -21218.286    -1.000
   2   3s1/2  1/2  -1   3      -3.36461775        21218.265     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.63293804        -2965.633    -1.000
   2   3p3/2 -1/2  -2   4      -1.63290919         -990.044    -0.332
   2   3p1/2 -1/2   1   5      -1.68096049        -5184.369     0.331
   2   3p3/2  1/2  -2   3      -1.63288037          987.050     0.335
   2   3p1/2  1/2   1   3      -1.68098935         5187.368    -0.335
   2   3p3/2  3/2  -2   3      -1.63285159         2965.628     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.142
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000071

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702311     -2023733.265    -0.991
   3   1s1/2  1/2  -1   1    -392.02702206      2023733.281     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.98237345      -180157.727    -0.998
   3   2s1/2  1/2  -1   3     -42.98225946       180158.352     0.998
                                                      0.625    -0.000

   3   2p3/2 -3/2  -2   9     -35.58643523       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640526       -10093.505    -0.333
   3   2p1/2 -1/2   1   5     -36.10666844       -53012.124     0.332
   3   2p3/2  1/2  -2   3     -35.58637528        10090.582     0.333
   3   2p1/2  1/2   1   3     -36.10669779        53014.940    -0.332
   3   2p3/2  3/2  -2   2     -35.58634532        30276.181     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92963033       -25385.728    -1.000
   3   3s1/2  1/2  -1   3      -3.92933363        25385.535     1.000
                                                     -0.193     0.000

   3   3p3/2 -3/2  -2  14      -2.01217363        -3598.641    -1.000
   3   3p3/2 -1/2  -2   4      -2.01207650        -1204.356    -0.329
   3   3p1/2 -1/2   1   5      -2.07339609        -6316.248     0.329
   3   3p3/2  1/2  -2   3      -2.01197967         1194.789     0.337
   3   3p1/2  1/2   1   3      -2.07349320         6325.859    -0.337
   3   3p3/2  3/2  -2   3      -2.01188315         3598.596     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.447
                                      (S)             0.449
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000091

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255079     -2312159.024    -0.990
   4   1s1/2  1/2  -1   2    -430.20254867      2312159.059     0.990
                                                      0.034    -0.000

   4   2s1/2 -1/2  -1   7     -48.04820172      -209108.299    -0.998
   4   2s1/2  1/2  -1   3     -48.04800897       209109.366     0.998
                                                      1.067    -0.000

   4   2p3/2 -3/2  -2   9     -40.10279177       -35186.358    -0.998
   4   2p3/2 -1/2  -2   3     -40.10274129       -11731.167    -0.332
   4   2p1/2 -1/2   1   5     -40.73628233       -61880.688     0.331
   4   2p3/2  1/2  -2   3     -40.10269082        11726.467     0.333
   4   2p1/2  1/2   1   3     -40.73633170        61885.205    -0.332
   4   2p3/2  3/2  -2   2     -40.10264035        35186.538     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48800265       -29939.011    -1.000
   4   3s1/2  1/2  -1   3      -4.48754975        29938.550     1.000
                                                     -0.461     0.000

   4   3p3/2 -3/2  -2  13      -2.38106355        -4284.159    -1.000
   4   3p3/2 -1/2  -2   4      -2.38091618        -1435.016    -0.328
   4   3p1/2 -1/2   1   5      -2.45747058        -7554.783     0.328
   4   3p3/2  1/2  -2   3      -2.38076938         1421.172     0.338
   4   3p1/2  1/2   1   3      -2.45761804         7568.729    -0.338
   4   3p3/2  3/2  -2   3      -2.38062313         4284.056     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.638
                                      (S)             0.641
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000054

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525360      -345275.729    -0.997
   5   1s1/2  1/2  -1   2    -109.41525416       345275.730     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173952       -23352.226    -1.000
   5   2s1/2  1/2  -1   2      -6.77173977        23352.228     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269992        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98270000        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505789        -6011.268     0.333
   5   2p3/2  1/2  -2   2      -3.98270008         1182.506     0.333
   5   2p1/2  1/2   1   3      -4.01505781         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98270015         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999022     -1761353.543    -0.992
   6   1s1/2  1/2  -1   2    -355.64998918      1761353.547     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295378      -154128.586    -0.999
   6   2s1/2  1/2  -1   2     -38.16295157       154128.593     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555616       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555544        -8615.311    -0.333
   6   2p1/2 -1/2   1   5     -31.71854260       -45066.909     0.332
   6   2p3/2  1/2  -2   6     -31.29555471         8615.236     0.333
   6   2p1/2  1/2   1   2     -31.71854332        45066.983    -0.332
   6   2p3/2  3/2  -2   2     -31.29555398        25845.821     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335452       -21260.952    -1.000
   6   3s1/2  1/2  -1   3      -3.39334718        21260.958     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934577        -2975.535    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934312         -991.983    -0.333
   6   3p1/2 -1/2   1   5      -1.70762308        -5202.614     0.333
   6   3p3/2  1/2  -2   3      -1.65934047          991.708     0.333
   6   3p1/2  1/2   1   3      -1.70762572         5202.886    -0.333
   6   3p3/2  3/2  -2   3      -1.65933781         2975.538     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755237     -2023733.651    -0.991
   7   1s1/2  1/2  -1   1    -392.05755177      2023733.651     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355521      -180158.153    -0.998
   7   2s1/2  1/2  -1   2     -43.01357742       180158.028     0.998
                                                     -0.125     0.000

   7   2p3/2 -3/2  -2   9     -35.61753796       -30275.971    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754369       -10091.707    -0.333
   7   2p1/2 -1/2   1   5     -36.13783847       -53013.490     0.332
   7   2p3/2  1/2  -2   2     -35.61754943        10092.266     0.333
   7   2p1/2  1/2   1   2     -36.13783286        53012.952    -0.332
   7   2p3/2  3/2  -2   2     -35.61755516        30275.949     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95580814       -25417.369    -1.000
   7   3s1/2  1/2  -1   3      -3.95586482        25417.413     1.000
                                                      0.044    -0.000

   7   3p3/2 -3/2  -2  14      -2.03681954        -3606.382    -1.000
   7   3p3/2 -1/2  -2   3      -2.03683785        -1201.226    -0.334
   7   3p1/2 -1/2   1   5      -2.09843227        -6335.203     0.334
   7   3p3/2  1/2  -2   3      -2.03685616         1203.035     0.332
   7   3p1/2  1/2   1   3      -2.09841389         6333.383    -0.332
   7   3p3/2  3/2  -2   3      -2.03687448         3606.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.080
                                      (S)            -0.081
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000009

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22156690     -2312162.714    -0.990
   8   1s1/2  1/2  -1   2    -430.22156964      2312162.621     0.990
                                                     -0.093     0.000

   8   2s1/2 -1/2  -1   7     -48.06555225      -209112.151    -0.998
   8   2s1/2  1/2  -1   3     -48.06612693       209108.952     0.998
                                                     -3.199     0.000

   8   2p3/2 -3/2  -2   9     -40.12031963       -35187.162    -0.998
   8   2p3/2 -1/2  -2   3     -40.12046961       -11721.985    -0.333
   8   2p1/2 -1/2   1   5     -40.75421839       -61890.434     0.332
   8   2p3/2  1/2  -2   3     -40.12061966        11735.957     0.332
   8   2p1/2  1/2   1   3     -40.75407166        61877.011    -0.331
   8   2p3/2  3/2  -2   3     -40.12076977        35186.621     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.50299140       -29954.047    -1.000
   8   3s1/2  1/2  -1   3      -4.50433881        29955.436     1.000
                                                      1.388    -0.000

   8   3p3/2 -3/2  -2  14      -2.39524213        -4288.248    -1.000
   8   3p3/2 -1/2  -2   4      -2.39567367        -1409.404    -0.348
   8   3p1/2 -1/2   1   5      -2.47291634        -7589.290     0.348
   8   3p3/2  1/2  -2   3      -2.39611012         1450.559     0.318
   8   3p1/2  1/2   1   3      -2.47247790         7547.821    -0.318
   8   3p3/2  3/2  -2   3      -2.39655163         4288.562     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.896
                                      (S)            -1.904
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000125


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341291804
                  INT       -0.0341291804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000166755
                  INT       -0.0000166755     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006146
                  INT        0.0000006146     RAT   0.9999999999
 IT   2  charge   DNS       -0.0119197223
                  INT       -0.0119197223     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001669475
                  INT       -0.0001669475     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000072735
                  INT       -0.0000072735     RAT   1.0000000000
 IT   3  charge   DNS        0.0100769101
                  INT        0.0100769101     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003772008
                  INT       -0.0003772008     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000063371
                  INT        0.0000063371     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370903
                  INT        0.0164370903     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003222119
                  INT       -0.0003222119     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000010368
                  INT       -0.0000010368     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338883744
                  INT       -0.0338883744     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000287272
                  INT       -0.0000287272     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001274
                  INT        0.0000001274     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561970073
                  INT       -0.0561970073     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000944780
                  INT       -0.0000944780     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004310
                  INT        0.0000004310     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559611094
                  INT       -0.0559611094     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000301507
                  INT       -0.0000301507     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000088732
                  INT       -0.0000088732     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452354117
                  INT       -0.0452354117     RAT   1.0000000000
 IT   8  spin     DNS        0.0004935366
                  INT        0.0004935366     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000519229
                  INT       -0.0000519229     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999966159
 <SCF>:     TOTDOSEF    27.2893764104  TOTDOSEFX   27.2893764104

 <CHRDNS>:  TOTNOS       8.9999966159  DQ          -0.0000033841
 <CHRDNS>:  TOTDOS      27.2893764104  TOTDOSX     27.2893764104


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000338 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70086932


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0002  -0.0000  -0.00000  0.00000    -0.13 s     -0.00
  p    1.3712   1.5323    0.0027  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0042   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0009   0.0001  -0.00001  0.00000   -0.00
 sum   3.1738   2.9603    0.0080   0.0000  -0.00007 -0.00000    -0.13 v+c   -0.13
 E_band         1.28607674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   0.5633    0.0002  -0.0000  -0.00000  0.00000    -0.26 s      0.14
  p    2.3165   0.6544   -0.0004  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   17.4551   2.6102   -0.0734  -0.0014   0.00405 -0.00002    -0.00 cor    0.14
  f    0.3589   0.0666    0.0009   0.0000  -0.00001  0.00000   -0.00
 sum  20.2591   3.8944   -0.0727  -0.0015   0.00404 -0.00003    -0.27 v+c   -0.13
 E_band         2.23388210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0002  -0.0001  -0.00000  0.00000    -0.47 s      0.45
  p    2.1337   0.7211    0.0006  -0.0002   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9349   3.5947   -0.0213  -0.0045   0.00104  0.00007     0.03 cor    0.45
  f    0.3474   0.0633    0.0008   0.0000  -0.00001  0.00000   -0.00
 sum  18.5404   4.9860   -0.0196  -0.0047   0.00103  0.00006    -0.44 v+c    0.01
 E_band         2.88149816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0002  -0.0001  -0.00000  0.00000    -0.57 s      0.64
  p    2.0648   0.7643    0.0010  -0.0002   0.00001 -0.00000    -0.00 ns    -0.00
  d   13.5872   4.5968    0.0220  -0.0066  -0.00076  0.00006     0.05 cor    0.64
  f    0.3357   0.0605    0.0008   0.0000  -0.00001  0.00000   -0.00
 sum  16.1113   6.0630    0.0241  -0.0068  -0.00076  0.00006    -0.53 v+c    0.11
 E_band         3.50840517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0009   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.3040   1.5378    0.0026  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0008  -0.0002   0.00009 -0.00000     0.00 cor    0.00
  f    0.2958   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6041   3.0176    0.0027  -0.0002   0.00006 -0.00000     0.11 v+c    0.11
 E_band         1.25933464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0007  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    1.6822   0.7343    0.0017  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d   10.6679   2.5892    0.0261  -0.0002  -0.00125  0.00000     0.00 cor    0.02
  f    0.3234   0.0693    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  12.8694   3.9424    0.0286  -0.0004  -0.00130  0.00000    -0.05 v+c   -0.03
 E_band         2.15475293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0007  -0.0000  -0.00000 -0.00000     0.03 s     -0.08
  p    1.6105   0.7912    0.0019  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   15.8812   3.5849    0.0485   0.0011  -0.00181 -0.00004    -0.02 cor   -0.08
  f    0.3104   0.0663    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.0022   5.0325    0.0511   0.0009  -0.00186 -0.00004     0.02 v+c   -0.07
 E_band         2.79585712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0007   0.0002  -0.00000 -0.00000     1.07 s     -1.90
  p    1.6030   0.8217    0.0017   0.0002  -0.00005 -0.00000    -0.00 ns     0.01
  d   21.6482   4.6092    0.0970   0.0194   0.00539 -0.00031    -0.20 cor   -1.90
  f    0.2980   0.0633    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.7559   6.1126    0.0996   0.0197   0.00534 -0.00031     0.87 v+c   -1.03
 E_band         3.44868011 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2894   9.0000             0.0017           -0.00006
 E_band         4.87956273 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960338998256923     
 <SCF>:   QEL    21.894353562137869     
 <SCF>:   QEL    22.985995431338093     
 <SCF>:   QEL    24.062955625954984     
 <SCF>:   QEL    13.017555065114712     
 <SCF>:   QEL    21.942434218307465     
 <SCF>:   QEL    23.032463690223938     
 <SCF>:   QEL    24.112579885760255     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89435  -0.10565  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11258   0.11258  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455514

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.5892D-05     B =  6.4961D-06
     rms-error for type  2:  V =  3.9756D-05     B =  2.4672D-05
     rms-error for type  3:  V =  1.6146D-05     B =  1.7977D-05
     rms-error for type  4:  V =  9.5891D-06     B =  3.7864D-05
     rms-error for type  5:  V =  3.1632D-05     B =  1.0237D-05
     rms-error for type  6:  V =  3.5777D-05     B =  1.0134D-05
     rms-error for type  7:  V =  9.1641D-06     B =  3.8369D-05
     rms-error for type  8:  V =  9.3145D-05     B =  4.0383D-05
     iter. 195     average:  V =  9.3145D-05     B =  4.0383D-05

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 195 ERR 0.931E-04 0.404E-04 EF  0.70087  0.00000 D  27.289 M   0.0017  -0.0001
     ETOT      -3090.30455514    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616363     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027026     2     2    core     -
          V      3  23   2  s  1/2     -42.982318     2     4    core     -
          V      3  23   2  p  1/2     -36.106685
          V      3  23   2  p  3/2     -35.586392     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202552     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048107     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736309
          Cr     4  24   2  p  3/2     -40.102718     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771740     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649987     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057549     2     2    core     -
          V      7  23   2  s  1/2     -43.013565     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617545     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221582     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065846     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754152
          Cr     8  24   2  p  3/2     -40.120552     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634625      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38634513       345271.226     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048247       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75048129        23336.123     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122267        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122220        -1181.258    -0.333
   1   2p1/2 -1/2   1   6      -3.99354176        -6004.758     0.333
   1   2p3/2  1/2  -2   2      -3.96122174         1181.173     0.333
   1   2p1/2  1/2   1   2      -3.99354222         6004.843    -0.333
   1   2p3/2  3/2  -2   2      -3.96122128         3543.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636294     -1761355.719    -0.992
   2   1s1/2  1/2  -1   1    -355.61636236      1761355.722     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.12671899      -154130.052    -0.999
   2   2s1/2  1/2  -1   2     -38.12669613       154130.174     0.999
                                                      0.122    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959450       -25846.523    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958840        -8615.823    -0.333
   2   2p1/2 -1/2   1   5     -31.68258442       -45067.917     0.332
   2   2p3/2  1/2  -2   3     -31.25958231         8615.199     0.333
   2   2p1/2  1/2   1   3     -31.68259040        45068.520    -0.332
   2   2p3/2  3/2  -2   2     -31.25957621        25846.544     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36469503       -21218.285    -1.000
   2   3s1/2  1/2  -1   3      -3.36462775        21218.269     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.63292809        -2965.633    -1.000
   2   3p3/2 -1/2  -2   3      -1.63290587         -989.699    -0.332
   2   3p1/2 -1/2   1   5      -1.68096377        -5184.715     0.332
   2   3p3/2  1/2  -2   3      -1.63288367          987.392     0.334
   2   3p1/2  1/2   1   3      -1.68098600         5187.025    -0.334
   2   3p3/2  3/2  -2   3      -1.63286149         2965.628     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000055

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702596     -2023733.269    -0.991
   3   1s1/2  1/2  -1   1    -392.02702516      2023733.282     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98236311      -180157.794    -0.998
   3   2s1/2  1/2  -1   3     -42.98227245       180158.291     0.998
                                                      0.497    -0.000

   3   2p3/2 -3/2  -2   9     -35.58642753       -30276.087    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640369       -10093.205    -0.333
   3   2p1/2 -1/2   1   5     -36.10667296       -53012.414     0.332
   3   2p3/2  1/2  -2   3     -35.58637986        10090.881     0.333
   3   2p1/2  1/2   1   3     -36.10669630        53014.653    -0.332
   3   2p3/2  3/2  -2   2     -35.58635603        30276.171     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92960008       -25385.709    -1.000
   3   3s1/2  1/2  -1   3      -3.92936410        25385.556     1.000
                                                     -0.154     0.000

   3   3p3/2 -3/2  -2  14      -2.01214401        -3598.637    -1.000
   3   3p3/2 -1/2  -2   4      -2.01206680        -1203.365    -0.330
   3   3p1/2 -1/2   1   5      -2.07340601        -6317.244     0.330
   3   3p3/2  1/2  -2   3      -2.01198980         1195.756     0.337
   3   3p1/2  1/2   1   3      -2.07348325         6324.888    -0.336
   3   3p3/2  3/2  -2   3      -2.01191298         3598.601     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.355
                                      (S)             0.357
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000072

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255299     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20255129      2312159.056     0.990
                                                      0.027    -0.000

   4   2s1/2 -1/2  -1   7     -48.04818224      -209108.418    -0.998
   4   2s1/2  1/2  -1   3     -48.04803133       209109.253     0.998
                                                      0.835    -0.000

   4   2p3/2 -3/2  -2   9     -40.10277692       -35186.378    -0.998
   4   2p3/2 -1/2  -2   3     -40.10273739       -11730.657    -0.332
   4   2p1/2 -1/2   1   5     -40.73628926       -61881.179     0.331
   4   2p3/2  1/2  -2   3     -40.10269786        11726.976     0.333
   4   2p1/2  1/2   1   3     -40.73632792        61884.717    -0.332
   4   2p3/2  3/2  -2   2     -40.10265834        35186.519     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48795348       -29938.964    -1.000
   4   3s1/2  1/2  -1   3      -4.48759914        29938.601     1.000
                                                     -0.363     0.000

   4   3p3/2 -3/2  -2  13      -2.38101568        -4284.149    -1.000
   4   3p3/2 -1/2  -2   4      -2.38090051        -1433.486    -0.329
   4   3p1/2 -1/2   1   5      -2.45748652        -7556.325     0.329
   4   3p3/2  1/2  -2   3      -2.38078567         1422.657     0.337
   4   3p1/2  1/2   1   3      -2.45760187         7567.234    -0.337
   4   3p3/2  3/2  -2   3      -2.38067119         4284.067     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.497
                                      (S)             0.500
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000042

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525419      -345275.730    -0.997
   5   1s1/2  1/2  -1   2    -109.41525467       345275.731     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173946       -23352.226    -1.000
   5   2s1/2  1/2  -1   2      -6.77173971        23352.228     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269989        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269997        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505786        -6011.269     0.333
   5   2p3/2  1/2  -2   2      -3.98270005         1182.507     0.333
   5   2p1/2  1/2   1   3      -4.01505778         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98270014         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64998735     -1761353.540    -0.992
   6   1s1/2  1/2  -1   2    -355.64998655      1761353.544     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295285      -154128.583    -0.999
   6   2s1/2  1/2  -1   2     -38.16295133       154128.588     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555503       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555452        -8615.299    -0.333
   6   2p1/2 -1/2   1   5     -31.71854188       -45066.919     0.332
   6   2p3/2  1/2  -2   6     -31.29555401         8615.247     0.333
   6   2p1/2  1/2   1   2     -31.71854239        45066.970    -0.332
   6   2p3/2  3/2  -2   2     -31.29555349        25845.819     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335349       -21260.953    -1.000
   6   3s1/2  1/2  -1   3      -3.39334839        21260.958     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934466        -2975.535    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934280         -991.942    -0.333
   6   3p1/2 -1/2   1   5      -1.70762354        -5202.655     0.333
   6   3p3/2  1/2  -2   3      -1.65934093          991.749     0.333
   6   3p1/2  1/2   1   2      -1.70762540         5202.846    -0.333
   6   3p3/2  3/2  -2   3      -1.65933906         2975.538     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05754929     -2023733.648    -0.991
   7   1s1/2  1/2  -1   1    -392.05754883      2023733.648     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355716      -180158.134    -0.998
   7   2s1/2  1/2  -1   2     -43.01357377       180158.040     0.998
                                                     -0.094     0.000

   7   2p3/2 -3/2  -2   9     -35.61753904       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754332       -10091.777    -0.333
   7   2p1/2 -1/2   1   5     -36.13783665       -53013.420     0.332
   7   2p3/2  1/2  -2   2     -35.61754761        10092.195     0.333
   7   2p1/2  1/2   1   2     -36.13783246        53013.018    -0.332
   7   2p3/2  3/2  -2   2     -35.61755189        30275.951     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95581534       -25417.374    -1.000
   7   3s1/2  1/2  -1   3      -3.95585772        25417.407     1.000
                                                      0.033    -0.000

   7   3p3/2 -3/2  -2  14      -2.03682651        -3606.384    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684020        -1201.454    -0.334
   7   3p1/2 -1/2   1   5      -2.09842999        -6334.974     0.334
   7   3p3/2  1/2  -2   3      -2.03685389         1202.806     0.333
   7   3p1/2  1/2   1   3      -2.09841624         6333.613    -0.332
   7   3p3/2  3/2  -2   3      -2.03686759         3606.392     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.060
                                      (S)            -0.061
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22158130     -2312162.714    -0.990
   8   1s1/2  1/2  -1   2    -430.22158340      2312162.642     0.990
                                                     -0.072     0.000

   8   2s1/2 -1/2  -1   7     -48.06562339      -209111.809    -0.998
   8   2s1/2  1/2  -1   3     -48.06606887       209109.329     0.998
                                                     -2.480     0.000

   8   2p3/2 -3/2  -2   9     -40.12037768       -35187.105    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049395       -11723.554    -0.333
   8   2p1/2 -1/2   1   5     -40.75420939       -61888.935     0.332
   8   2p3/2  1/2  -2   3     -40.12061026        11734.385     0.332
   8   2p1/2  1/2   1   3     -40.75409565        61878.529    -0.331
   8   2p3/2  3/2  -2   3     -40.12072662        35186.686     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50314327       -29954.211    -1.000
   8   3s1/2  1/2  -1   3      -4.50418798        29955.285     1.000
                                                      1.074    -0.000

   8   3p3/2 -3/2  -2  14      -2.39538967        -4288.285    -1.000
   8   3p3/2 -1/2  -2   4      -2.39572515        -1413.823    -0.345
   8   3p1/2 -1/2   1   5      -2.47286563        -7584.838     0.345
   8   3p3/2  1/2  -2   3      -2.39606358         1445.732     0.321
   8   3p1/2  1/2   1   3      -2.47252565         7552.686    -0.321
   8   3p3/2  3/2  -2   3      -2.39640505         4288.528     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.471
                                      (S)            -1.478
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000097


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341293554
                  INT       -0.0341293554     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000128335
                  INT       -0.0000128335     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004753
                  INT        0.0000004753     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119187861
                  INT       -0.0119187861     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001298692
                  INT       -0.0001298692     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000055919
                  INT       -0.0000055919     RAT   1.0000000000
 IT   3  charge   DNS        0.0100770389
                  INT        0.0100770389     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002936051
                  INT       -0.0002936051     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000049811
                  INT        0.0000049811     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370421
                  INT        0.0164370421     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002500161
                  INT       -0.0002500161     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007952
                  INT       -0.0000007952     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338884351
                  INT       -0.0338884351     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000222675
                  INT       -0.0000222675     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000001002
                  INT        0.0000001002     RAT   0.9999999990
 IT   6  charge   DNS       -0.0561973126
                  INT       -0.0561973126     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000729592
                  INT       -0.0000729592     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003509
                  INT        0.0000003509     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559617836
                  INT       -0.0559617836     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000226541
                  INT       -0.0000226541     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000068573
                  INT       -0.0000068573     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452380012
                  INT       -0.0452380012     RAT   1.0000000000
 IT   8  spin     DNS        0.0003845650
                  INT        0.0003845650     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000402737
                  INT       -0.0000402737     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988220
 <SCF>:     TOTDOSEF    27.2892466014  TOTDOSEFX   27.2892466014

 <CHRDNS>:  TOTNOS       8.9999988220  DQ          -0.0000011780
 <CHRDNS>:  TOTDOS      27.2892466014  TOTDOSX     27.2892466014


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000118 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0002  -0.0000  -0.00000  0.00000    -0.10 s     -0.00
  p    1.3712   1.5323    0.0021  -0.0001   0.00003 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0032   0.0001  -0.00007 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0007   0.0000  -0.00001  0.00000   -0.00
 sum   3.1738   2.9603    0.0062   0.0000  -0.00005 -0.00000    -0.10 v+c   -0.10
 E_band         1.28607656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0001  -0.0000  -0.00000  0.00000    -0.20 s      0.11
  p    2.3165   0.6544   -0.0002  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   17.4549   2.6102   -0.0570  -0.0011   0.00315 -0.00002    -0.00 cor    0.11
  f    0.3589   0.0666    0.0007   0.0000  -0.00000  0.00000   -0.00
 sum  20.2589   3.8944   -0.0564  -0.0012   0.00314 -0.00002    -0.21 v+c   -0.10
 E_band         2.23388386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0001  -0.0001  -0.00000  0.00000    -0.37 s      0.36
  p    2.1337   0.7211    0.0005  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9347   3.5947   -0.0162  -0.0036   0.00078  0.00005     0.03 cor    0.36
  f    0.3474   0.0633    0.0007   0.0000  -0.00000  0.00000   -0.00
 sum  18.5402   4.9860   -0.0148  -0.0037   0.00077  0.00005    -0.35 v+c    0.01
 E_band         2.88149912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0002  -0.0001  -0.00000  0.00000    -0.44 s      0.50
  p    2.0648   0.7643    0.0008  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5870   4.5968    0.0173  -0.0052  -0.00060  0.00004     0.04 cor    0.50
  f    0.3357   0.0605    0.0006   0.0000  -0.00000  0.00000   -0.00
 sum  16.1111   6.0630    0.0189  -0.0053  -0.00060  0.00004    -0.41 v+c    0.09
 E_band         3.50840612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0007   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.3040   1.5378    0.0020  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0006  -0.0001   0.00007 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6041   3.0176    0.0022  -0.0001   0.00005 -0.00000     0.08 v+c    0.09
 E_band         1.25933472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0005  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    1.6822   0.7343    0.0013  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   10.6679   2.5892    0.0204  -0.0001  -0.00097  0.00000     0.00 cor    0.01
  f    0.3234   0.0693    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  12.8693   3.9424    0.0224  -0.0003  -0.00101  0.00000    -0.04 v+c   -0.02
 E_band         2.15475329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0006  -0.0000  -0.00000 -0.00000     0.02 s     -0.06
  p    1.6105   0.7912    0.0015  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   15.8812   3.5849    0.0378   0.0008  -0.00140 -0.00003    -0.01 cor   -0.06
  f    0.3104   0.0663    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.0021   5.0325    0.0398   0.0007  -0.00144 -0.00003     0.01 v+c   -0.05
 E_band         2.79585717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0006   0.0001  -0.00000 -0.00000     0.84 s     -1.48
  p    1.6030   0.8217    0.0013   0.0001  -0.00004 -0.00000    -0.00 ns     0.01
  d   21.6484   4.6092    0.0754   0.0150   0.00419 -0.00024    -0.16 cor   -1.47
  f    0.2980   0.0633    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.7560   6.1126    0.0774   0.0153   0.00415 -0.00024     0.68 v+c   -0.80
 E_band         3.44867820 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2892   9.0000             0.0013           -0.00004
 E_band         4.87956294 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960338781295405     
 <SCF>:   QEL    21.894356036867443     
 <SCF>:   QEL    22.985996963886926     
 <SCF>:   QEL    24.062956975962514     
 <SCF>:   QEL    13.017555478328573     
 <SCF>:   QEL    21.942434967972790     
 <SCF>:   QEL    23.032464122446402     
 <SCF>:   QEL    24.112574692862275     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94243  -0.05757  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455512

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.0639D-05     B =  8.5891D-06
     rms-error for type  2:  V =  2.0920D-05     B =  1.8347D-05
     rms-error for type  3:  V =  9.0059D-06     B =  2.1513D-05
     rms-error for type  4:  V =  1.5397D-05     B =  3.2875D-05
     rms-error for type  5:  V =  2.0432D-05     B =  1.1655D-05
     rms-error for type  6:  V =  1.9029D-05     B =  9.7436D-06
     rms-error for type  7:  V =  2.1956D-05     B =  3.1587D-05
     rms-error for type  8:  V =  3.3606D-05     B =  2.9845D-05
     iter. 196     average:  V =  3.3606D-05     B =  3.2875D-05

     execution time for last iteration        13.405 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 196 ERR 0.336E-04 0.329E-04 EF  0.70087  0.00000 D  27.289 M   0.0013  -0.0000
     ETOT      -3090.30455512    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386346     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616363     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126708     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682588
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027026     2     2    core     -
          V      3  23   2  s  1/2     -42.982318     2     4    core     -
          V      3  23   2  p  1/2     -36.106685
          V      3  23   2  p  3/2     -35.586392     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202552     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048107     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736309
          Cr     4  24   2  p  3/2     -40.102718     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771739     2     4    core     -
          Al     5  13   2  p  1/2      -4.015058
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649987     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718542
          Ti     6  22   2  p  3/2     -31.295554     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707624
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057549     2     2    core     -
          V      7  23   2  s  1/2     -43.013566     2     4    core     -
          V      7  23   2  p  1/2     -36.137835
          V      7  23   2  p  3/2     -35.617546     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221582     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065846     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754152
          Cr     8  24   2  p  3/2     -40.120552     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634602      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38634517       345271.226     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048226       -23336.124    -1.000
   1   2s1/2  1/2  -1   2      -6.75048136        23336.123     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122242        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122207        -1181.247    -0.333
   1   2p1/2 -1/2   1   6      -3.99354174        -6004.769     0.333
   1   2p3/2  1/2  -2   2      -3.96122173         1181.183     0.333
   1   2p1/2  1/2   1   2      -3.99354209         6004.832    -0.333
   1   2p3/2  3/2  -2   2      -3.96122138         3543.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636313     -1761355.719    -0.992
   2   1s1/2  1/2  -1   1    -355.61636266      1761355.722     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.12671670      -154130.065    -0.999
   2   2s1/2  1/2  -1   2     -38.12669867       154130.162     0.999
                                                      0.096    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959271       -25846.525    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958790        -8615.757    -0.333
   2   2p1/2 -1/2   1   5     -31.68258519       -45067.980     0.332
   2   2p3/2  1/2  -2   3     -31.25958309         8615.265     0.333
   2   2p1/2  1/2   1   2     -31.68258991        45068.456    -0.332
   2   2p3/2  3/2  -2   2     -31.25957829        25846.541     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36468789       -21218.283    -1.000
   2   3s1/2  1/2  -1   3      -3.36463484        21218.271     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.63292103        -2965.632    -1.000
   2   3p3/2 -1/2  -2   3      -1.63290350         -989.455    -0.332
   2   3p1/2 -1/2   1   5      -1.68096608        -5184.960     0.332
   2   3p3/2  1/2  -2   3      -1.63288599          987.635     0.334
   2   3p1/2  1/2   1   3      -1.68098361         5186.782    -0.334
   2   3p3/2  3/2  -2   3      -1.63286849         2965.629     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000043

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702606     -2023733.270    -0.991
   3   1s1/2  1/2  -1   1    -392.02702543      2023733.281     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.98235494      -180157.839    -0.998
   3   2s1/2  1/2  -1   2     -42.98228084       180158.246     0.998
                                                      0.407    -0.000

   3   2p3/2 -3/2  -2   9     -35.58642111       -30276.095    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640163       -10092.993    -0.333
   3   2p1/2 -1/2   1   5     -36.10667521       -53012.619     0.332
   3   2p3/2  1/2  -2   3     -35.58638216        10091.094     0.333
   3   2p1/2  1/2   1   3     -36.10669428        53014.448    -0.332
   3   2p3/2  3/2  -2   2     -35.58636268        30276.164     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92957854       -25385.695    -1.000
   3   3s1/2  1/2  -1   3      -3.92938566        25385.570     1.000
                                                     -0.126     0.000

   3   3p3/2 -3/2  -2  14      -2.01212291        -3598.634    -1.000
   3   3p3/2 -1/2  -2   4      -2.01205984        -1202.663    -0.330
   3   3p1/2 -1/2   1   5      -2.07341301        -6317.949     0.330
   3   3p3/2  1/2  -2   3      -2.01199690         1196.444     0.336
   3   3p1/2  1/2   1   3      -2.07347614         6324.197    -0.336
   3   3p3/2  3/2  -2   3      -2.01193408         3598.604     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.290
                                      (S)             0.292
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000059

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255314     -2312159.032    -0.990
   4   1s1/2  1/2  -1   2    -430.20255173      2312159.054     0.990
                                                      0.022    -0.000

   4   2s1/2 -1/2  -1   7     -48.04816788      -209108.499    -0.998
   4   2s1/2  1/2  -1   3     -48.04804636       209109.172     0.998
                                                      0.672    -0.000

   4   2p3/2 -3/2  -2   9     -40.10276571       -35186.392    -0.998
   4   2p3/2 -1/2  -2   3     -40.10273387       -11730.299    -0.333
   4   2p1/2 -1/2   1   5     -40.73629336       -61881.523     0.331
   4   2p3/2  1/2  -2   3     -40.10270204        11727.334     0.333
   4   2p1/2  1/2   1   3     -40.73632449        61884.372    -0.332
   4   2p3/2  3/2  -2   2     -40.10267022        35186.505     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48791890       -29938.930    -1.000
   4   3s1/2  1/2  -1   3      -4.48763382        29938.636     1.000
                                                     -0.294     0.000

   4   3p3/2 -3/2  -2  13      -2.38098203        -4284.141    -1.000
   4   3p3/2 -1/2  -2   4      -2.38088944        -1432.414    -0.330
   4   3p1/2 -1/2   1   5      -2.45749772        -7557.404     0.330
   4   3p3/2  1/2  -2   3      -2.38079707         1423.704     0.336
   4   3p1/2  1/2   1   3      -2.45759051         7566.180    -0.336
   4   3p3/2  3/2  -2   3      -2.38070492         4284.075     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.399
                                      (S)             0.401
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000034

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525413      -345275.730    -0.997
   5   1s1/2  1/2  -1   2    -109.41525455       345275.731     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173929       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173953        23352.228     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269971        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269980        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505770        -6011.269     0.333
   5   2p3/2  1/2  -2   2      -3.98269989         1182.507     0.333
   5   2p1/2  1/2   1   2      -4.01505761         6011.253    -0.333
   5   2p3/2  3/2  -2   2      -3.98269997         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64998696     -1761353.540    -0.992
   6   1s1/2  1/2  -1   1    -355.64998632      1761353.543     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295263      -154128.584    -0.999
   6   2s1/2  1/2  -1   2     -38.16295157       154128.586     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555478       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555442        -8615.292    -0.333
   6   2p1/2 -1/2   1   5     -31.71854192       -45066.926     0.332
   6   2p3/2  1/2  -2   7     -31.29555405         8615.254     0.333
   6   2p1/2  1/2   1   2     -31.71854228        45066.963    -0.332
   6   2p3/2  3/2  -2   2     -31.29555368        25845.819     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335277       -21260.953    -1.000
   6   3s1/2  1/2  -1   2      -3.39334916        21260.958     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934389        -2975.536    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934255         -991.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70762382        -5202.682     0.333
   6   3p3/2  1/2  -2   2      -1.65934121          991.776     0.333
   6   3p1/2  1/2   1   2      -1.70762515         5202.819    -0.333
   6   3p3/2  3/2  -2   2      -1.65933987         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05754962     -2023733.648    -0.991
   7   1s1/2  1/2  -1   1    -392.05754926      2023733.648     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01355954      -180158.123    -0.998
   7   2s1/2  1/2  -1   2     -43.01357233       180158.051     0.998
                                                     -0.072     0.000

   7   2p3/2 -3/2  -2   9     -35.61754099       -30275.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754429       -10091.826    -0.333
   7   2p1/2 -1/2   1   5     -36.13783663       -53013.374     0.332
   7   2p3/2  1/2  -2   7     -35.61754758        10092.147     0.333
   7   2p1/2  1/2   1   2     -36.13783341        53013.065    -0.332
   7   2p3/2  3/2  -2   2     -35.61755088        30275.953     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582033       -25417.379    -1.000
   7   3s1/2  1/2  -1   3      -3.95585298        25417.404     1.000
                                                      0.025    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683132        -3606.385    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684187        -1201.609    -0.334
   7   3p1/2 -1/2   1   5      -2.09842850        -6334.818     0.333
   7   3p3/2  1/2  -2   3      -2.03685242         1202.651     0.333
   7   3p1/2  1/2   1   3      -2.09841791         6333.770    -0.333
   7   3p3/2  3/2  -2   3      -2.03686297         3606.392     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.047
                                      (S)            -0.047
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22158137     -2312162.707    -0.990
   8   1s1/2  1/2  -1   2    -430.22158302      2312162.649     0.990
                                                     -0.057     0.000

   8   2s1/2 -1/2  -1   7     -48.06566843      -209111.557    -0.998
   8   2s1/2  1/2  -1   3     -48.06602343       209109.581     0.998
                                                     -1.976     0.000

   8   2p3/2 -3/2  -2   9     -40.12041293       -35187.062    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050559       -11724.653    -0.333
   8   2p1/2 -1/2   1   5     -40.75419763       -61887.879     0.332
   8   2p3/2  1/2  -2   3     -40.12059828        11733.283     0.332
   8   2p1/2  1/2   1   3     -40.75410700        61879.588    -0.331
   8   2p3/2  3/2  -2   3     -40.12069099        35186.728     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.50324920       -29954.320    -1.000
   8   3s1/2  1/2  -1   3      -4.50408188        29955.174     1.000
                                                      0.855    -0.000

   8   3p3/2 -3/2  -2  14      -2.39549264        -4288.309    -1.000
   8   3p3/2 -1/2  -2   4      -2.39576052        -1416.948    -0.343
   8   3p1/2 -1/2   1   5      -2.47282999        -7581.688     0.342
   8   3p3/2  1/2  -2   3      -2.39603029         1442.382     0.324
   8   3p1/2  1/2   1   3      -2.47255899         7556.061    -0.324
   8   3p3/2  3/2  -2   3      -2.39630198         4288.503     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.174
                                      (S)            -1.179
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000078


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341294372
                  INT       -0.0341294372     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000101527
                  INT       -0.0000101527     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003779
                  INT        0.0000003779     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119183247
                  INT       -0.0119183247     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001037939
                  INT       -0.0001037939     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000044232
                  INT       -0.0000044232     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771414
                  INT        0.0100771414     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002349553
                  INT       -0.0002349553     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000040249
                  INT        0.0000040249     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371044
                  INT        0.0164371044     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001994433
                  INT       -0.0001994433     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006277
                  INT       -0.0000006277     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338884579
                  INT       -0.0338884579     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000177440
                  INT       -0.0000177440     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000811
                  INT        0.0000000811     RAT   0.9999999990
 IT   6  charge   DNS       -0.0561974356
                  INT       -0.0561974356     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000579154
                  INT       -0.0000579154     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002937
                  INT        0.0000002937     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559621060
                  INT       -0.0559621060     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000174547
                  INT       -0.0000174547     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000054491
                  INT       -0.0000054491     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452393633
                  INT       -0.0452393633     RAT   1.0000000000
 IT   8  spin     DNS        0.0003080572
                  INT        0.0003080572     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000321121
                  INT       -0.0000321121     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986689
 <SCF>:     TOTDOSEF    27.2891855537  TOTDOSEFX   27.2891855537

 <CHRDNS>:  TOTNOS       8.9999986689  DQ          -0.0000013311
 <CHRDNS>:  TOTDOS      27.2891855537  TOTDOSX     27.2891855537


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.70086941


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0001  -0.0000  -0.00000  0.00000    -0.08 s     -0.00
  p    1.3712   1.5323    0.0017  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0026   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0006   0.0000  -0.00001  0.00000   -0.00
 sum   3.1738   2.9603    0.0050   0.0000  -0.00004 -0.00000    -0.08 v+c   -0.08
 E_band         1.28607660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0001  -0.0000  -0.00000  0.00000    -0.16 s      0.09
  p    2.3165   0.6544   -0.0002  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   17.4548   2.6102   -0.0455  -0.0009   0.00252 -0.00001    -0.00 cor    0.09
  f    0.3589   0.0666    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  20.2588   3.8944   -0.0450  -0.0009   0.00251 -0.00002    -0.16 v+c   -0.08
 E_band         2.23388519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0001  -0.0001  -0.00000  0.00000    -0.30 s      0.29
  p    2.1337   0.7211    0.0004  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9347   3.5947   -0.0126  -0.0029   0.00060  0.00004     0.02 cor    0.29
  f    0.3474   0.0633    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  18.5401   4.9860   -0.0115  -0.0030   0.00060  0.00004    -0.28 v+c    0.01
 E_band         2.88149995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0001  -0.0001  -0.00000  0.00000    -0.35 s      0.40
  p    2.0648   0.7643    0.0007  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5870   4.5968    0.0139  -0.0041  -0.00049  0.00004     0.03 cor    0.40
  f    0.3357   0.0605    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  16.1111   6.0630    0.0152  -0.0043  -0.00049  0.00004    -0.32 v+c    0.07
 E_band         3.50840699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0006   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.3040   1.5378    0.0016  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0005  -0.0001   0.00006 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0017  -0.0001   0.00004 -0.00000     0.07 v+c    0.07
 E_band         1.25933475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0004  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    1.6822   0.7343    0.0011  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   10.6679   2.5892    0.0164  -0.0001  -0.00078  0.00000     0.00 cor    0.01
  f    0.3234   0.0693    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0180  -0.0002  -0.00081  0.00000    -0.03 v+c   -0.02
 E_band         2.15475349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0005  -0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    1.6105   0.7912    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0302   0.0006  -0.00112 -0.00003    -0.01 cor   -0.05
  f    0.3104   0.0663    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0319   0.0006  -0.00115 -0.00003     0.01 v+c   -0.04
 E_band         2.79585701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0005   0.0001  -0.00000 -0.00000     0.67 s     -1.18
  p    1.6030   0.8217    0.0011   0.0001  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.6485   4.6092    0.0602   0.0120   0.00334 -0.00019    -0.12 cor   -1.17
  f    0.2980   0.0633    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.7561   6.1126    0.0618   0.0122   0.00332 -0.00019     0.54 v+c   -0.63
 E_band         3.44867668 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2892   9.0000             0.0010           -0.00003
 E_band         4.87956313 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339032540489     
 <SCF>:   QEL    21.894357863191985     
 <SCF>:   QEL    22.985998162444368     
 <SCF>:   QEL    24.062958038331860     
 <SCF>:   QEL    13.017555440047603     
 <SCF>:   QEL    21.942435289378118     
 <SCF>:   QEL    23.032463659364410     
 <SCF>:   QEL    24.112571385867788     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455511

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.3620D-05     B =  9.8206D-06
     rms-error for type  2:  V =  1.0735D-05     B =  1.3370D-05
     rms-error for type  3:  V =  8.1488D-06     B =  2.3231D-05
     rms-error for type  4:  V =  1.8323D-05     B =  2.9235D-05
     rms-error for type  5:  V =  1.6016D-05     B =  1.2365D-05
     rms-error for type  6:  V =  8.4838D-06     B =  9.2878D-06
     rms-error for type  7:  V =  2.2325D-05     B =  2.6540D-05
     rms-error for type  8:  V =  5.6952D-06     B =  2.3162D-05
     iter. 197     average:  V =  2.3620D-05     B =  2.9235D-05

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 197 ERR 0.236E-04 0.292E-04 EF  0.70087  0.00000 D  27.289 M   0.0010  -0.0000
     ETOT      -3090.30455511    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386345     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616362     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027024     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106684
          V      3  23   2  p  3/2     -35.586391     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073444
          V      3  23   3  p  3/2      -2.012028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202551     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048107     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736308
          Cr     4  24   2  p  3/2     -40.102717     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487776     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380843     6    18    core     -

          Al     5  13   1  s  1/2    -109.415254     2     2    core     -
          Al     5  13   2  s  1/2      -6.771739     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982700     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649988     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162952     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057552     2     2    core     -
          V      7  23   2  s  1/2     -43.013567     2     4    core     -
          V      7  23   2  p  1/2     -36.137836
          V      7  23   2  p  3/2     -35.617547     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098423
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221574     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065842     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754148
          Cr     8  24   2  p  3/2     -40.120548     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634541      -345271.225    -0.997
   1   1s1/2  1/2  -1   2    -109.38634464       345271.225     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048219       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048139        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122232        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122201        -1181.244    -0.333
   1   2p1/2 -1/2   1   6      -3.99354171        -6004.772     0.333
   1   2p3/2  1/2  -2   2      -3.96122170         1181.187     0.333
   1   2p1/2  1/2   1   2      -3.99354202         6004.829    -0.333
   1   2p3/2  3/2  -2   2      -3.96122139         3543.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636186     -1761355.718    -0.992
   2   1s1/2  1/2  -1   1    -355.61636144      1761355.721     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.12671543      -154130.068    -0.999
   2   2s1/2  1/2  -1   2     -38.12669910       154130.156     0.999
                                                      0.087    -0.000

   2   2p3/2 -3/2  -2  10     -31.25959151       -25846.526    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958716        -8615.734    -0.333
   2   2p1/2 -1/2   1   5     -31.68258489       -45068.002     0.332
   2   2p3/2  1/2  -2   3     -31.25958281         8615.288     0.333
   2   2p1/2  1/2   1   2     -31.68258916        45068.433    -0.332
   2   2p3/2  3/2  -2   2     -31.25957846        25846.540     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36468539       -21218.282    -1.000
   2   3s1/2  1/2  -1   3      -3.36463736        21218.271     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.63291854        -2965.632    -1.000
   2   3p3/2 -1/2  -2   3      -1.63290268         -989.368    -0.332
   2   3p1/2 -1/2   1   5      -1.68096691        -5185.046     0.332
   2   3p3/2  1/2  -2   3      -1.63288682          987.721     0.334
   2   3p1/2  1/2   1   3      -1.68098278         5186.696    -0.334
   2   3p3/2  3/2  -2   3      -1.63287098         2965.629     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702451     -2023733.269    -0.991
   3   1s1/2  1/2  -1   1    -392.02702394      2023733.279     0.991
                                                      0.010    -0.000

   3   2s1/2 -1/2  -1   7     -42.98235130      -180157.854    -0.998
   3   2s1/2  1/2  -1   2     -42.98228329       180158.228     0.998
                                                      0.373    -0.000

   3   2p3/2 -3/2  -2   9     -35.58641801       -30276.097    -0.998
   3   2p3/2 -1/2  -2   3     -35.58640014       -10092.915    -0.333
   3   2p1/2 -1/2   1   5     -36.10667529       -53012.693     0.332
   3   2p3/2  1/2  -2   3     -35.58638226        10091.172     0.333
   3   2p1/2  1/2   1   3     -36.10669280        53014.372    -0.332
   3   2p3/2  3/2  -2   2     -35.58636439        30276.160     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92957060       -25385.690    -1.000
   3   3s1/2  1/2  -1   3      -3.92939358        25385.574     1.000
                                                     -0.115     0.000

   3   3p3/2 -3/2  -2  14      -2.01211514        -3598.632    -1.000
   3   3p3/2 -1/2  -2   4      -2.01205727        -1202.405    -0.331
   3   3p1/2 -1/2   1   5      -2.07341558        -6318.208     0.331
   3   3p3/2  1/2  -2   3      -2.01199950         1196.698     0.336
   3   3p1/2  1/2   1   3      -2.07347352         6323.942    -0.336
   3   3p3/2  3/2  -2   3      -2.01194184         3598.605     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000054

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255193     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20255063      2312159.052     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.04816202      -209108.528    -0.998
   4   2s1/2  1/2  -1   3     -48.04805126       209109.140     0.998
                                                      0.613    -0.000

   4   2p3/2 -3/2  -2   9     -40.10276092       -35186.396    -0.998
   4   2p3/2 -1/2  -2   3     -40.10273191       -11730.167    -0.333
   4   2p1/2 -1/2   1   5     -40.73629416       -61881.649     0.331
   4   2p3/2  1/2  -2   3     -40.10270289        11727.465     0.333
   4   2p1/2  1/2   1   3     -40.73632255        61884.246    -0.332
   4   2p3/2  3/2  -2   2     -40.10267388        35186.500     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48790628       -29938.917    -1.000
   4   3s1/2  1/2  -1   3      -4.48764649        29938.649     1.000
                                                     -0.268     0.000

   4   3p3/2 -3/2  -2  13      -2.38096974        -4284.138    -1.000
   4   3p3/2 -1/2  -2   4      -2.38088539        -1432.023    -0.330
   4   3p1/2 -1/2   1   5      -2.45750181        -7557.797     0.330
   4   3p3/2  1/2  -2   3      -2.38080122         1424.087     0.336
   4   3p1/2  1/2   1   3      -2.45758637         7565.795    -0.336
   4   3p3/2  3/2  -2   3      -2.38071724         4284.078     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.363
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000031

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525367      -345275.729    -0.997
   5   1s1/2  1/2  -1   2    -109.41525406       345275.730     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173914       -23352.226    -1.000
   5   2s1/2  1/2  -1   2      -6.77173938        23352.227     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269956        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269964        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505753        -6011.269     0.333
   5   2p3/2  1/2  -2   2      -3.98269973         1182.507     0.333
   5   2p1/2  1/2   1   2      -4.01505745         6011.253    -0.333
   5   2p3/2  3/2  -2   2      -3.98269981         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64998826     -1761353.542    -0.992
   6   1s1/2  1/2  -1   1    -355.64998769      1761353.544     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295294      -154128.586    -0.999
   6   2s1/2  1/2  -1   2     -38.16295202       154128.588     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555520       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555488        -8615.290    -0.333
   6   2p1/2 -1/2   1   5     -31.71854243       -45066.929     0.332
   6   2p3/2  1/2  -2   7     -31.29555455         8615.257     0.333
   6   2p1/2  1/2   1   2     -31.71854275        45066.961    -0.332
   6   2p3/2  3/2  -2   2     -31.29555423        25845.820     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335256       -21260.953    -1.000
   6   3s1/2  1/2  -1   2      -3.39334939        21260.958     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934367        -2975.536    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934249         -991.907    -0.333
   6   3p1/2 -1/2   1   5      -1.70762392        -5202.690     0.333
   6   3p3/2  1/2  -2   2      -1.65934131          991.784     0.333
   6   3p1/2  1/2   1   2      -1.70762509         5202.811    -0.333
   6   3p3/2  3/2  -2   2      -1.65934013         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755173     -2023733.650    -0.991
   7   1s1/2  1/2  -1   1    -392.05755139      2023733.650     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356120      -180158.121    -0.998
   7   2s1/2  1/2  -1   2     -43.01357257       180158.057     0.998
                                                     -0.064     0.000

   7   2p3/2 -3/2  -2   9     -35.61754262       -30275.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754555       -10091.844    -0.333
   7   2p1/2 -1/2   1   5     -36.13783755       -53013.358     0.332
   7   2p3/2  1/2  -2   7     -35.61754848        10092.129     0.333
   7   2p1/2  1/2   1   2     -36.13783468        53013.083    -0.332
   7   2p3/2  3/2  -2   2     -35.61755141        30275.954     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582228       -25417.382    -1.000
   7   3s1/2  1/2  -1   3      -3.95585129        25417.404     1.000
                                                      0.022    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683319        -3606.386    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684256        -1201.667    -0.334
   7   3p1/2 -1/2   1   5      -2.09842802        -6334.760     0.333
   7   3p3/2  1/2  -2   3      -2.03685194         1202.593     0.333
   7   3p1/2  1/2   1   3      -2.09841861         6333.829    -0.333
   7   3p3/2  3/2  -2   3      -2.03686131         3606.392     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.042
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22157321     -2312162.697    -0.990
   8   1s1/2  1/2  -1   2    -430.22157470      2312162.645     0.990
                                                     -0.052     0.000

   8   2s1/2 -1/2  -1   7     -48.06568083      -209111.458    -0.998
   8   2s1/2  1/2  -1   3     -48.06600388       209109.660     0.998
                                                     -1.798     0.000

   8   2p3/2 -3/2  -2   9     -40.12042132       -35187.045    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050564       -11725.040    -0.333
   8   2p1/2 -1/2   1   5     -40.75418937       -61887.503     0.332
   8   2p3/2  1/2  -2   3     -40.12058998        11732.893     0.332
   8   2p1/2  1/2   1   3     -40.75410690        61879.957    -0.331
   8   2p3/2  3/2  -2   3     -40.12067434        35186.741     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.50328650       -29954.355    -1.000
   8   3s1/2  1/2  -1   3      -4.50404428        29955.132     1.000
                                                      0.777    -0.000

   8   3p3/2 -3/2  -2  14      -2.39552891        -4288.317    -1.000
   8   3p3/2 -1/2  -2   4      -2.39577286        -1418.058    -0.342
   8   3p1/2 -1/2   1   5      -2.47281735        -7580.568     0.342
   8   3p3/2  1/2  -2   3      -2.39601837         1441.204     0.325
   8   3p1/2  1/2   1   3      -2.47257072         7557.246    -0.324
   8   3p3/2  3/2  -2   3      -2.39626547         4288.493     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.069
                                      (S)            -1.073
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000071


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341294796
                  INT       -0.0341294796     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000092145
                  INT       -0.0000092145     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003435
                  INT        0.0000003435     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119181438
                  INT       -0.0119181438     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000945090
                  INT       -0.0000945090     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040157
                  INT       -0.0000040157     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771320
                  INT        0.0100771320     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002140377
                  INT       -0.0002140377     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000036780
                  INT        0.0000036780     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370484
                  INT        0.0164370484     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001814988
                  INT       -0.0001814988     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005660
                  INT       -0.0000005660     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338884760
                  INT       -0.0338884760     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000161428
                  INT       -0.0000161428     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000738
                  INT        0.0000000738     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561975180
                  INT       -0.0561975180     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000526289
                  INT       -0.0000526289     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002703
                  INT        0.0000002703     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559622741
                  INT       -0.0559622741     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000157663
                  INT       -0.0000157663     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000049477
                  INT       -0.0000049477     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452397826
                  INT       -0.0452397826     RAT   1.0000000000
 IT   8  spin     DNS        0.0002807489
                  INT        0.0002807489     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000292223
                  INT       -0.0000292223     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998765
 <SCF>:     TOTDOSEF    27.2891590050  TOTDOSEFX   27.2891590050

 <CHRDNS>:  TOTNOS       8.9999998765  DQ          -0.0000001235
 <CHRDNS>:  TOTDOS      27.2891590050  TOTDOSX     27.2891590050


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000012 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086941


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0001  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.3712   1.5323    0.0015  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0024   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0005   0.0000  -0.00001  0.00000   -0.00
 sum   3.1738   2.9603    0.0045   0.0000  -0.00004 -0.00000    -0.07 v+c   -0.07
 E_band         1.28607662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0001  -0.0000  -0.00000  0.00000    -0.15 s      0.08
  p    2.3165   0.6544   -0.0001  -0.0001  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4548   2.6102   -0.0414  -0.0008   0.00230 -0.00001    -0.00 cor    0.08
  f    0.3589   0.0666    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  20.2588   3.8944   -0.0410  -0.0008   0.00229 -0.00001    -0.15 v+c   -0.07
 E_band         2.23388553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0001  -0.0000  -0.00000  0.00000    -0.27 s      0.27
  p    2.1337   0.7211    0.0004  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0114  -0.0026   0.00054  0.00004     0.02 cor    0.27
  f    0.3474   0.0633    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  18.5401   4.9860   -0.0104  -0.0028   0.00054  0.00004    -0.26 v+c    0.01
 E_band         2.88150004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0001  -0.0001  -0.00000  0.00000    -0.32 s      0.36
  p    2.0648   0.7643    0.0006  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5870   4.5968    0.0127  -0.0038  -0.00045  0.00003     0.03 cor    0.36
  f    0.3357   0.0605    0.0005   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0139  -0.0039  -0.00045  0.00003    -0.29 v+c    0.07
 E_band         3.50840696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0005   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.3040   1.5378    0.0015  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0004  -0.0001   0.00006 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0016  -0.0001   0.00004 -0.00000     0.06 v+c    0.06
 E_band         1.25933466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0004  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    1.6821   0.7343    0.0010  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0150  -0.0001  -0.00071  0.00000     0.00 cor    0.01
  f    0.3234   0.0693    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0164  -0.0002  -0.00073  0.00000    -0.03 v+c   -0.02
 E_band         2.15475333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0004  -0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    1.6105   0.7912    0.0011  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0275   0.0006  -0.00102 -0.00002    -0.01 cor   -0.04
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0291   0.0005  -0.00105 -0.00002     0.01 v+c   -0.03
 E_band         2.79585665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0004   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    1.6030   0.8217    0.0010   0.0001  -0.00003 -0.00000    -0.00 ns     0.00
  d   21.6485   4.6092    0.0548   0.0109   0.00305 -0.00017    -0.11 cor   -1.07
  f    0.2980   0.0633    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.7561   6.1126    0.0563   0.0111   0.00302 -0.00018     0.49 v+c   -0.58
 E_band         3.44867713 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2892   9.0000             0.0009           -0.00003
 E_band         4.87956308 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339295236103     
 <SCF>:   QEL    21.894358357363004     
 <SCF>:   QEL    22.985998310331894     
 <SCF>:   QEL    24.062957831162052     
 <SCF>:   QEL    13.017555151938808     
 <SCF>:   QEL    21.942435070231468     
 <SCF>:   QEL    23.032462921666017     
 <SCF>:   QEL    24.112572285367111     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455511

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.1548D-05     B =  9.7804D-06
     rms-error for type  2:  V =  8.5527D-06     B =  1.1547D-05
     rms-error for type  3:  V =  7.7561D-06     B =  2.3094D-05
     rms-error for type  4:  V =  1.3573D-05     B =  2.7611D-05
     rms-error for type  5:  V =  1.6869D-05     B =  1.2139D-05
     rms-error for type  6:  V =  9.5337D-06     B =  8.8958D-06
     rms-error for type  7:  V =  1.3086D-05     B =  2.4848D-05
     rms-error for type  8:  V =  1.6613D-05     B =  2.0965D-05
     iter. 198     average:  V =  2.1548D-05     B =  2.7611D-05

     execution time for last iteration        13.415 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 198 ERR 0.215E-04 0.276E-04 EF  0.70087  0.00000 D  27.289 M   0.0009  -0.0000
     ETOT      -3090.30455511    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386344     2     2    core     -
          Al     1  13   2  s  1/2      -6.750482     2     4    core     -
          Al     1  13   2  p  1/2      -3.993542
          Al     1  13   2  p  3/2      -3.961222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616361     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364661     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027023     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106684
          V      3  23   2  p  3/2     -35.586391     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202550     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048106     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736308
          Cr     4  24   2  p  3/2     -40.102717     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415253     2     2    core     -
          Al     5  13   2  s  1/2      -6.771739     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649989     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057554     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137837
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036847     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221566     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065839     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754145
          Cr     8  24   2  p  3/2     -40.120544     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634429      -345271.224    -0.997
   1   1s1/2  1/2  -1   2    -109.38634377       345271.224     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048183       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048129        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122192        -3543.646    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122171        -1181.234    -0.333
   1   2p1/2 -1/2   1   6      -3.99354152        -6004.781     0.333
   1   2p3/2  1/2  -2   2      -3.96122151         1181.197     0.333
   1   2p1/2  1/2   1   2      -3.99354173         6004.819    -0.333
   1   2p3/2  3/2  -2   2      -3.96122131         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61636077     -1761355.717    -0.992
   2   1s1/2  1/2  -1   1    -355.61636046      1761355.719     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.12671277      -154130.080    -0.999
   2   2s1/2  1/2  -1   2     -38.12670129       154130.141     0.999
                                                      0.061    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958926       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958619        -8615.668    -0.333
   2   2p1/2 -1/2   1   5     -31.68258520       -45068.065     0.332
   2   2p3/2  1/2  -2   2     -31.25958313         8615.354     0.333
   2   2p1/2  1/2   1   2     -31.68258820        45068.368    -0.332
   2   2p3/2  3/2  -2   2     -31.25958007        25846.538     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36467835       -21218.281    -1.000
   2   3s1/2  1/2  -1   3      -3.36464456        21218.273     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.63291156        -2965.632    -1.000
   2   3p3/2 -1/2  -2   3      -1.63290040         -989.124    -0.333
   2   3p1/2 -1/2   1   5      -1.68096932        -5185.292     0.332
   2   3p3/2  1/2  -2   3      -1.63288924          987.965     0.334
   2   3p1/2  1/2   1   3      -1.68098049         5186.452    -0.334
   2   3p3/2  3/2  -2   3      -1.63287809         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000027

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702311     -2023733.269    -0.991
   3   1s1/2  1/2  -1   1    -392.02702271      2023733.277     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.98234251      -180157.898    -0.998
   3   2s1/2  1/2  -1   2     -42.98229128       180158.180     0.998
                                                      0.281    -0.000

   3   2p3/2 -3/2  -2   9     -35.58641089       -30276.105    -0.998
   3   2p3/2 -1/2  -2   4     -35.58639742       -10092.699    -0.333
   3   2p1/2 -1/2   1   5     -36.10667694       -53012.900     0.332
   3   2p3/2  1/2  -2   3     -35.58638396        10091.387     0.333
   3   2p1/2  1/2   1   3     -36.10669012        53014.164    -0.332
   3   2p3/2  3/2  -2   2     -35.58637050        30276.152     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92954886       -25385.676    -1.000
   3   3s1/2  1/2  -1   3      -3.92941551        25385.589     1.000
                                                     -0.087     0.000

   3   3p3/2 -3/2  -2  14      -2.01209384        -3598.629    -1.000
   3   3p3/2 -1/2  -2   4      -2.01205026        -1201.696    -0.331
   3   3p1/2 -1/2   1   5      -2.07342275        -6318.921     0.331
   3   3p3/2  1/2  -2   3      -2.01200675         1197.397     0.335
   3   3p1/2  1/2   1   3      -2.07346640         6323.240    -0.335
   3   3p3/2  3/2  -2   3      -2.01196329         3598.609     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.201
                                      (S)             0.202
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000041

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255059     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20254960      2312159.048     0.990
                                                      0.015    -0.000

   4   2s1/2 -1/2  -1   7     -48.04814706      -209108.606    -0.998
   4   2s1/2  1/2  -1   2     -48.04806557       209109.057     0.998
                                                      0.451    -0.000

   4   2p3/2 -3/2  -2   9     -40.10274899       -35186.410    -0.998
   4   2p3/2 -1/2  -2   3     -40.10272764       -11729.810    -0.333
   4   2p1/2 -1/2   1   5     -40.73629746       -61881.991     0.332
   4   2p3/2  1/2  -2   3     -40.10270628        11727.822     0.333
   4   2p1/2  1/2   1   3     -40.73631835        61883.902    -0.332
   4   2p3/2  3/2  -2   2     -40.10268493        35186.486     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48787196       -29938.883    -1.000
   4   3s1/2  1/2  -1   3      -4.48768105        29938.684     1.000
                                                     -0.199     0.000

   4   3p3/2 -3/2  -2  13      -2.38093633        -4284.130    -1.000
   4   3p3/2 -1/2  -2   4      -2.38087440        -1430.962    -0.331
   4   3p1/2 -1/2   1   5      -2.45751304        -7558.867     0.331
   4   3p3/2  1/2  -2   3      -2.38081256         1425.131     0.335
   4   3p1/2  1/2   1   3      -2.45757516         7564.743    -0.335
   4   3p3/2  3/2  -2   3      -2.38075083         4284.086     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000023

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525288      -345275.728    -0.997
   5   1s1/2  1/2  -1   1    -109.41525320       345275.729     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173881       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173903        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269923        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269931        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505720        -6011.269     0.333
   5   2p3/2  1/2  -2   2      -3.98269940         1182.507     0.333
   5   2p1/2  1/2   1   2      -4.01505712         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269948         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64998929     -1761353.543    -0.992
   6   1s1/2  1/2  -1   1    -355.64998888      1761353.545     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295313      -154128.587    -0.999
   6   2s1/2  1/2  -1   2     -38.16295260       154128.588     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555547       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555527        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854295       -45066.935     0.332
   6   2p3/2  1/2  -2   7     -31.29555507         8615.263     0.333
   6   2p1/2  1/2   1   2     -31.71854315        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555488        25845.820     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335202       -21260.954    -1.000
   6   3s1/2  1/2  -1   2      -3.39335015        21260.958     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934307        -2975.536    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934235         -991.883    -0.333
   6   3p1/2 -1/2   1   5      -1.70762425        -5202.714     0.333
   6   3p3/2  1/2  -2   2      -1.65934164          991.808     0.333
   6   3p1/2  1/2   1   2      -1.70762496         5202.787    -0.333
   6   3p3/2  3/2  -2   2      -1.65934092         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755366     -2023733.651    -0.991
   7   1s1/2  1/2  -1   1    -392.05755342      2023733.651     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356393      -180158.113    -0.998
   7   2s1/2  1/2  -1   2     -43.01357168       180158.069     0.998
                                                     -0.044     0.000

   7   2p3/2 -3/2  -2   9     -35.61754505       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754705       -10091.889    -0.333
   7   2p1/2 -1/2   1   5     -36.13783813       -53013.315     0.332
   7   2p3/2  1/2  -2   2     -35.61754905        10092.084     0.333
   7   2p1/2  1/2   1   2     -36.13783618        53013.127    -0.332
   7   2p3/2  3/2  -2   2     -35.61755105        30275.956     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582710       -25417.387    -1.000
   7   3s1/2  1/2  -1   3      -3.95584690        25417.402     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683784        -3606.387    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684423        -1201.814    -0.333
   7   3p1/2 -1/2   1   5      -2.09842671        -6334.613     0.333
   7   3p3/2  1/2  -2   3      -2.03685063         1202.446     0.333
   7   3p1/2  1/2   1   3      -2.09842029         6333.977    -0.333
   7   3p3/2  3/2  -2   3      -2.03685702         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.028
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22156530     -2312162.682    -0.990
   8   1s1/2  1/2  -1   1    -430.22156635      2312162.645     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06572237      -209111.200    -0.998
   8   2s1/2  1/2  -1   3     -48.06595658       209109.896     0.998
                                                     -1.304     0.000

   8   2p3/2 -3/2  -2   9     -40.12045263       -35187.001    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051376       -11726.118    -0.333
   8   2p1/2 -1/2   1   5     -40.75417449       -61886.462     0.332
   8   2p3/2  1/2  -2   3     -40.12057491        11731.811     0.332
   8   2p1/2  1/2   1   3     -40.75411470        61880.992    -0.331
   8   2p3/2  3/2  -2   2     -40.12063606        35186.780     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50339063       -29954.460    -1.000
   8   3s1/2  1/2  -1   3      -4.50394019        29955.022     1.000
                                                      0.562    -0.000

   8   3p3/2 -3/2  -2  14      -2.39563010        -4288.341    -1.000
   8   3p3/2 -1/2  -2   4      -2.39580734        -1421.160    -0.339
   8   3p1/2 -1/2   1   5      -2.47278273        -7577.440     0.339
   8   3p3/2  1/2  -2   3      -2.39598541         1437.947     0.327
   8   3p1/2  1/2   1   3      -2.47260385         7560.526    -0.327
   8   3p3/2  3/2  -2   3      -2.39616431         4288.468     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.776
                                      (S)            -0.780
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295403
                  INT       -0.0341295403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000066040
                  INT       -0.0000066040     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002481
                  INT        0.0000002481     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119178380
                  INT       -0.0119178380     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000686891
                  INT       -0.0000686891     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000028866
                  INT       -0.0000028866     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771558
                  INT        0.0100771558     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001561638
                  INT       -0.0001561638     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000027228
                  INT        0.0000027228     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370430
                  INT        0.0164370430     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001317795
                  INT       -0.0001317795     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004030
                  INT       -0.0000004030     RAT   0.9999999998
 IT   5  charge   DNS       -0.0338884960
                  INT       -0.0338884960     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000117004
                  INT       -0.0000117004     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000547
                  INT        0.0000000547     RAT   1.0000000010
 IT   6  charge   DNS       -0.0561976281
                  INT       -0.0561976281     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000379197
                  INT       -0.0000379197     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002104
                  INT        0.0000002104     RAT   0.9999999998
 IT   7  charge   DNS       -0.0559625226
                  INT       -0.0559625226     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000108336
                  INT       -0.0000108336     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000035693
                  INT       -0.0000035693     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452406665
                  INT       -0.0452406665     RAT   1.0000000000
 IT   8  spin     DNS        0.0002051509
                  INT        0.0002051509     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000212018
                  INT       -0.0000212018     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003471
 <SCF>:     TOTDOSEF    27.2891274273  TOTDOSEFX   27.2891274273

 <CHRDNS>:  TOTNOS       9.0000003471  DQ           0.0000003471
 <CHRDNS>:  TOTDOS      27.2891274273  TOTDOSX     27.2891274273


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000035 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086940


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0001  -0.0000  -0.00000  0.00000    -0.05 s     -0.00
  p    1.3712   1.5323    0.0011  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0017   0.0000  -0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0004   0.0000  -0.00001  0.00000   -0.00
 sum   3.1738   2.9603    0.0033   0.0000  -0.00003 -0.00000    -0.05 v+c   -0.05
 E_band         1.28607653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0001  -0.0000  -0.00000  0.00000    -0.10 s      0.06
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0301  -0.0006   0.00167 -0.00001    -0.00 cor    0.05
  f    0.3589   0.0666    0.0004   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0298  -0.0006   0.00167 -0.00001    -0.11 v+c   -0.05
 E_band         2.23388609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0001  -0.0000  -0.00000  0.00000    -0.20 s      0.20
  p    2.1337   0.7211    0.0003  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0080  -0.0020   0.00037  0.00003     0.01 cor    0.20
  f    0.3474   0.0633    0.0003   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0072  -0.0020   0.00037  0.00003    -0.19 v+c    0.01
 E_band         2.88150017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0001  -0.0000  -0.00000  0.00000    -0.23 s      0.27
  p    2.0648   0.7643    0.0005  -0.0001   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0094  -0.0028  -0.00034  0.00002     0.02 cor    0.27
  f    0.3357   0.0605    0.0003   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0103  -0.0028  -0.00034  0.00002    -0.21 v+c    0.05
 E_band         3.50840693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0004   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.3040   1.5378    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0003  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0012  -0.0001   0.00003 -0.00000     0.05 v+c    0.05
 E_band         1.25933452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0003  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.6821   0.7343    0.0007  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0110  -0.0001  -0.00051  0.00000     0.00 cor    0.01
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0121  -0.0001  -0.00053  0.00000    -0.02 v+c   -0.01
 E_band         2.15475325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0003  -0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0201   0.0004  -0.00074 -0.00002    -0.01 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0212   0.0004  -0.00076 -0.00002     0.01 v+c   -0.02
 E_band         2.79585625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0003   0.0001  -0.00000 -0.00000     0.44 s     -0.78
  p    1.6030   0.8217    0.0007   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.6485   4.6092    0.0399   0.0079   0.00222 -0.00013    -0.08 cor   -0.78
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7561   6.1126    0.0410   0.0081   0.00220 -0.00013     0.36 v+c   -0.42
 E_band         3.44867731 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0007           -0.00002
 E_band         4.87956297 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339475096754     
 <SCF>:   QEL    21.894359202143232     
 <SCF>:   QEL    22.985998626263253     
 <SCF>:   QEL    24.062957646381754     
 <SCF>:   QEL    13.017555009011250     
 <SCF>:   QEL    21.942435120208653     
 <SCF>:   QEL    23.032462271653706     
 <SCF>:   QEL    24.112572437600054     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455511

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.8931D-05     B =  1.0115D-05
     rms-error for type  2:  V =  8.3901D-06     B =  5.6533D-06
     rms-error for type  3:  V =  7.3897D-06     B =  2.2997D-05
     rms-error for type  4:  V =  8.2122D-06     B =  2.3282D-05
     rms-error for type  5:  V =  1.5294D-05     B =  1.1971D-05
     rms-error for type  6:  V =  7.6112D-06     B =  7.9949D-06
     rms-error for type  7:  V =  5.6905D-06     B =  1.9437D-05
     rms-error for type  8:  V =  2.1345D-05     B =  1.5583D-05
     iter. 199     average:  V =  2.1345D-05     B =  2.3282D-05

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 199 ERR 0.213E-04 0.233E-04 EF  0.70087 -0.00000 D  27.289 M   0.0007  -0.0000
     ETOT      -3090.30455511    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386343     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616360     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682587
          Ti     2  22   2  p  3/2     -31.259585     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027022     2     2    core     -
          V      3  23   2  s  1/2     -42.982317     2     4    core     -
          V      3  23   2  p  1/2     -36.106683
          V      3  23   2  p  3/2     -35.586390     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202549     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048106     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736307
          Cr     4  24   2  p  3/2     -40.102716     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415252     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015057
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649990     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718543
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057555     2     2    core     -
          V      7  23   2  s  1/2     -43.013568     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617548     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221559     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065838     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754142
          Cr     8  24   2  p  3/2     -40.120542     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634265      -345271.222    -0.997
   1   1s1/2  1/2  -1   1    -109.38634238       345271.222     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048117       -23336.123    -1.000
   1   2s1/2  1/2  -1   2      -6.75048091        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122125        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122116        -1181.224    -0.333
   1   2p1/2 -1/2   1   6      -3.99354107        -6004.791     0.333
   1   2p3/2  1/2  -2   2      -3.96122106         1181.206     0.333
   1   2p1/2  1/2   1   2      -3.99354117         6004.809    -0.333
   1   2p3/2  3/2  -2   2      -3.96122096         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635992     -1761355.716    -0.992
   2   1s1/2  1/2  -1   1    -355.61635973      1761355.717     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12671022      -154130.092    -0.999
   2   2s1/2  1/2  -1   2     -38.12670380       154130.126     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958713       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958541        -8615.599    -0.333
   2   2p1/2 -1/2   1   5     -31.68258575       -45068.132     0.332
   2   2p3/2  1/2  -2   7     -31.25958370         8615.423     0.333
   2   2p1/2  1/2   1   2     -31.68258743        45068.301    -0.332
   2   2p3/2  3/2  -2   2     -31.25958198        25846.535     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36467112       -21218.280    -1.000
   2   3s1/2  1/2  -1   3      -3.36465224        21218.276     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290437        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289813         -988.868    -0.333
   2   3p1/2 -1/2   1   5      -1.68097197        -5185.548     0.333
   2   3p3/2  1/2  -2   3      -1.63289190          988.220     0.334
   2   3p1/2  1/2   1   3      -1.68097822         5186.197    -0.333
   2   3p3/2  3/2  -2   3      -1.63288566         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000015

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702197     -2023733.269    -0.991
   3   1s1/2  1/2  -1   1    -392.02702175      2023733.274     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98233350      -180157.945    -0.998
   3   2s1/2  1/2  -1   2     -42.98229986       180158.130     0.998
                                                      0.185    -0.000

   3   2p3/2 -3/2  -2   9     -35.58640364       -30276.112    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639480       -10092.474    -0.333
   3   2p1/2 -1/2   1   5     -36.10667889       -53013.116     0.332
   3   2p3/2  1/2  -2   3     -35.58638597        10091.612     0.333
   3   2p1/2  1/2   1   2     -36.10668754        53013.946    -0.332
   3   2p3/2  3/2  -2   2     -35.58637713        30276.144     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92952618       -25385.662    -1.000
   3   3s1/2  1/2  -1   3      -3.92943859        25385.604     1.000
                                                     -0.057     0.000

   3   3p3/2 -3/2  -2  14      -2.01207160        -3598.626    -1.000
   3   3p3/2 -1/2  -2   3      -2.01204300        -1200.954    -0.332
   3   3p1/2 -1/2   1   5      -2.07343038        -6319.666     0.332
   3   3p3/2  1/2  -2   3      -2.01201442         1198.131     0.334
   3   3p1/2  1/2   1   3      -2.07345905         6322.503    -0.334
   3   3p3/2  3/2  -2   3      -2.01198587         3598.612     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000027

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254904     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20254839      2312159.045     0.990
                                                      0.010    -0.000

   4   2s1/2 -1/2  -1   7     -48.04813162      -209108.687    -0.998
   4   2s1/2  1/2  -1   2     -48.04808027       209108.971     0.998
                                                      0.284    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273663       -35186.423    -0.998
   4   2p3/2 -1/2  -2   4     -40.10272317       -11729.442    -0.333
   4   2p1/2 -1/2   1   5     -40.73630079       -61882.343     0.332
   4   2p3/2  1/2  -2   3     -40.10270971        11728.189     0.333
   4   2p1/2  1/2   1   2     -40.73631395        61883.548    -0.332
   4   2p3/2  3/2  -2   2     -40.10269625        35186.471     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48783672       -29938.849    -1.000
   4   3s1/2  1/2  -1   3      -4.48771666        29938.721     1.000
                                                     -0.127     0.000

   4   3p3/2 -3/2  -2  13      -2.38090202        -4284.123    -1.000
   4   3p3/2 -1/2  -2   3      -2.38086312        -1429.872    -0.332
   4   3p1/2 -1/2   1   5      -2.45752467        -7559.965     0.332
   4   3p3/2  1/2  -2   3      -2.38082426         1426.208     0.335
   4   3p1/2  1/2   1   3      -2.45756371         7563.658    -0.334
   4   3p3/2  3/2  -2   3      -2.38078544         4284.094     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.165
                                      (S)             0.166
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525167      -345275.726    -0.997
   5   1s1/2  1/2  -1   1    -109.41525191       345275.727     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173831       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173851        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269878        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269885        -1182.492    -0.333
   5   2p1/2 -1/2   1   6      -4.01505674        -6011.268     0.333
   5   2p3/2  1/2  -2   2      -3.98269893         1182.506     0.333
   5   2p1/2  1/2   1   2      -4.01505666         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269901         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999003     -1761353.544    -0.992
   6   1s1/2  1/2  -1   1    -355.64998978      1761353.545     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295322      -154128.588    -0.999
   6   2s1/2  1/2  -1   1     -38.16295308       154128.588     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555561       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555554        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854335       -45066.942     0.332
   6   2p3/2  1/2  -2   2     -31.29555547         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71854343        45066.949    -0.332
   6   2p3/2  3/2  -2   1     -31.29555540        25845.820     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335158       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335096        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934257        -2975.536    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934230         -991.859    -0.333
   6   3p1/2 -1/2   1   5      -1.70762465        -5202.738     0.333
   6   3p3/2  1/2  -2   2      -1.65934204          991.832     0.333
   6   3p1/2  1/2   1   2      -1.70762491         5202.764    -0.333
   6   3p3/2  3/2  -2   2      -1.65934178         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755482     -2023733.652    -0.991
   7   1s1/2  1/2  -1   1    -392.05755469      2023733.652     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356599      -180158.104    -0.998
   7   2s1/2  1/2  -1   2     -43.01357032       180158.080     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.61754681       -30275.962    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754793       -10091.932    -0.333
   7   2p1/2 -1/2   1   5     -36.13783814       -53013.274     0.332
   7   2p3/2  1/2  -2   6     -35.61754904        10092.041     0.333
   7   2p1/2  1/2   1   2     -36.13783705        53013.169    -0.332
   7   2p3/2  3/2  -2   2     -35.61755016        30275.958     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583167       -25417.391    -1.000
   7   3s1/2  1/2  -1   3      -3.95584271        25417.400     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684225        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684582        -1201.953    -0.333
   7   3p1/2 -1/2   1   5      -2.09842547        -6334.473     0.333
   7   3p3/2  1/2  -2   3      -2.03684939         1202.306     0.333
   7   3p1/2  1/2   1   3      -2.09842189         6334.118    -0.333
   7   3p3/2  3/2  -2   3      -2.03685296         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22155821     -2312162.666    -0.990
   8   1s1/2  1/2  -1   1    -430.22155882      2312162.644     0.990
                                                     -0.023     0.000

   8   2s1/2 -1/2  -1   7     -48.06576647      -209110.934    -0.998
   8   2s1/2  1/2  -1   3     -48.06590913       209110.140     0.998
                                                     -0.794     0.000

   8   2p3/2 -3/2  -2   9     -40.12048618       -35186.955    -0.998
   8   2p3/2 -1/2  -2   3     -40.12052341       -11727.229    -0.333
   8   2p1/2 -1/2   1   5     -40.75416043       -61885.389     0.332
   8   2p3/2  1/2  -2   3     -40.12056065        11730.697     0.332
   8   2p1/2  1/2   1   3     -40.75412402        61882.057    -0.331
   8   2p3/2  3/2  -2   2     -40.12059789        35186.821     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50349808       -29954.573    -1.000
   8   3s1/2  1/2  -1   3      -4.50383301        29954.913     1.000
                                                      0.340    -0.000

   8   3p3/2 -3/2  -2  14      -2.39573444        -4288.367    -1.000
   8   3p3/2 -1/2  -2   3      -2.39584268        -1424.384    -0.337
   8   3p1/2 -1/2   1   5      -2.47274735        -7574.192     0.337
   8   3p3/2  1/2  -2   3      -2.39595122         1434.616     0.329
   8   3p1/2  1/2   1   3      -2.47263831         7563.883    -0.329
   8   3p3/2  3/2  -2   3      -2.39606008         4288.444     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.474
                                      (S)            -0.477
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295821
                  INT       -0.0341295821     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000039272
                  INT       -0.0000039272     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001501
                  INT        0.0000001501     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119175630
                  INT       -0.0119175630     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000419500
                  INT       -0.0000419500     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017358
                  INT       -0.0000017358     RAT   1.0000000000
 IT   3  charge   DNS        0.0100772160
                  INT        0.0100772160     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000964545
                  INT       -0.0000964545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000017312
                  INT        0.0000017312     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370617
                  INT        0.0164370617     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000805776
                  INT       -0.0000805776     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002412
                  INT       -0.0000002412     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885075
                  INT       -0.0338885075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000071259
                  INT       -0.0000071259     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000355
                  INT        0.0000000355     RAT   0.9999999978
 IT   6  charge   DNS       -0.0561977060
                  INT       -0.0561977060     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000227984
                  INT       -0.0000227984     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001483
                  INT        0.0000001483     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559626977
                  INT       -0.0559626977     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000057432
                  INT       -0.0000057432     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021606
                  INT       -0.0000021606     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413793
                  INT       -0.0452413793     RAT   1.0000000000
 IT   8  spin     DNS        0.0001270571
                  INT        0.0001270571     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000129383
                  INT       -0.0000129383     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008864
 <SCF>:     TOTDOSEF    27.2891047980  TOTDOSEFX   27.2891047980

 <CHRDNS>:  TOTNOS       9.0000008864  DQ           0.0000008864
 <CHRDNS>:  TOTDOS      27.2891047980  TOTDOSX     27.2891047980


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000089 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70086937


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0001  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    1.3712   1.5323    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0011   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0021   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.03
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0185  -0.0003   0.00103 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0183  -0.0004   0.00103 -0.00001    -0.06 v+c   -0.03
 E_band         2.23388696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0001  -0.0000  -0.00000  0.00000    -0.13 s      0.13
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0045  -0.0013   0.00020  0.00002     0.01 cor    0.13
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0040  -0.0013   0.00019  0.00002    -0.12 v+c    0.01
 E_band         2.88150060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0001  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0059  -0.0017  -0.00022  0.00002     0.01 cor    0.17
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0065  -0.0018  -0.00022  0.00001    -0.13 v+c    0.03
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.3040   1.5378    0.0007  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0008  -0.0000   0.00002 -0.00000     0.03 v+c    0.03
 E_band         1.25933447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0069  -0.0000  -0.00032  0.00000     0.00 cor    0.00
  f    0.3233   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0076  -0.0001  -0.00033  0.00000    -0.01 v+c   -0.01
 E_band         2.15475352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0002   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0124   0.0002  -0.00045 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0132   0.0002  -0.00047 -0.00001     0.00 v+c   -0.01
 E_band         2.79585626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.27 s     -0.48
  p    1.6030   0.8217    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0245   0.0049   0.00136 -0.00008    -0.05 cor   -0.47
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0252   0.0049   0.00135 -0.00008     0.22 v+c   -0.25
 E_band         3.44867586 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956287 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339383093009     
 <SCF>:   QEL    21.894360617469211     
 <SCF>:   QEL    22.985999404137676     
 <SCF>:   QEL    24.062957949434495     
 <SCF>:   QEL    13.017555311715396     
 <SCF>:   QEL    21.942435807683733     
 <SCF>:   QEL    23.032462504165096     
 <SCF>:   QEL    24.112569552265683     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.6625D-05     B =  9.8590D-06
     rms-error for type  2:  V =  1.6992D-05     B =  1.5216D-06
     rms-error for type  3:  V =  9.5029D-06     B =  2.1697D-05
     rms-error for type  4:  V =  6.2362D-06     B =  1.8058D-05
     rms-error for type  5:  V =  9.9940D-06     B =  1.1178D-05
     rms-error for type  6:  V =  6.6889D-06     B =  6.7989D-06
     rms-error for type  7:  V =  8.3219D-06     B =  1.3219D-05
     rms-error for type  8:  V =  1.4647D-05     B =  1.1560D-05
     iter. 200     average:  V =  1.6992D-05     B =  2.1697D-05

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 200 ERR 0.170E-04 0.217E-04 EF  0.70087 -0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616359     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126707     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027020     2     2    core     -
          V      3  23   2  s  1/2     -42.982316     2     4    core     -
          V      3  23   2  p  1/2     -36.106683
          V      3  23   2  p  3/2     -35.586390     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202547     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048105     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736307
          Cr     4  24   2  p  3/2     -40.102716     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649991     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162953     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057556     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221551     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065835     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754139
          Cr     8  24   2  p  3/2     -40.120539     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634153      -345271.220    -0.997
   1   1s1/2  1/2  -1   1    -109.38634135       345271.220     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048084       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048068        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122092        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122086        -1181.221    -0.333
   1   2p1/2 -1/2   1   6      -3.99354081        -6004.794     0.333
   1   2p3/2  1/2  -2   5      -3.96122080         1181.210     0.333
   1   2p1/2  1/2   1   2      -3.99354087         6004.805    -0.333
   1   2p3/2  3/2  -2   2      -3.96122074         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635874     -1761355.715    -0.992
   2   1s1/2  1/2  -1   1    -355.61635859      1761355.716     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670895      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670446       154130.119     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958596       -25846.530    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958476        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68258560       -45068.156     0.332
   2   2p3/2  1/2  -2   2     -31.25958356         8615.449     0.333
   2   2p1/2  1/2   1   2     -31.68258678        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.25958236        25846.534     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466838       -21218.280    -1.000
   2   3s1/2  1/2  -1   3      -3.36465519        21218.277     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290164        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289728         -988.770    -0.333
   2   3p1/2 -1/2   1   5      -1.68097300        -5185.646     0.333
   2   3p3/2  1/2  -2   3      -1.63289293          988.317     0.333
   2   3p1/2  1/2   1   3      -1.68097737         5186.100    -0.333
   2   3p3/2  3/2  -2   3      -1.63288857         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02702057     -2023733.268    -0.991
   3   1s1/2  1/2  -1   1    -392.02702041      2023733.272     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232962      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.98230283       180158.109     0.998
                                                      0.148    -0.000

   3   2p3/2 -3/2  -2   9     -35.58640038       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639335       -10092.385    -0.333
   3   2p1/2 -1/2   1   5     -36.10667921       -53013.200     0.332
   3   2p3/2  1/2  -2   3     -35.58638632        10091.700     0.333
   3   2p1/2  1/2   1   2     -36.10668609        53013.861    -0.332
   3   2p3/2  3/2  -2   2     -35.58637928        30276.140     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951735       -25385.656    -1.000
   3   3s1/2  1/2  -1   3      -3.92944760        25385.610     1.000
                                                     -0.046     0.000

   3   3p3/2 -3/2  -2  14      -2.01206295        -3598.624    -1.000
   3   3p3/2 -1/2  -2   3      -2.01204018        -1200.666    -0.332
   3   3p1/2 -1/2   1   5      -2.07343337        -6319.956     0.332
   3   3p3/2  1/2  -2   3      -2.01201742         1198.417     0.334
   3   3p1/2  1/2   1   3      -2.07345619         6322.215    -0.334
   3   3p3/2  3/2  -2   3      -2.01199469         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254754     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20254703      2312159.043     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812532      -209108.716    -0.998
   4   2s1/2  1/2  -1   2     -48.04808541       209108.936     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273144       -35186.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10272097       -11729.303    -0.333
   4   2p1/2 -1/2   1   5     -40.73630154       -61882.477     0.332
   4   2p3/2  1/2  -2   2     -40.10271051        11728.328     0.333
   4   2p1/2  1/2   1   2     -40.73631178        61883.413    -0.332
   4   2p3/2  3/2  -2   2     -40.10270005        35186.465     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782339       -29938.835    -1.000
   4   3s1/2  1/2  -1   3      -4.48773017        29938.735     1.000
                                                     -0.100     0.000

   4   3p3/2 -3/2  -2  13      -2.38088904        -4284.120    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085886        -1429.461    -0.332
   4   3p1/2 -1/2   1   5      -2.45752909        -7560.380     0.332
   4   3p3/2  1/2  -2   3      -2.38082869         1426.616     0.334
   4   3p1/2  1/2   1   3      -2.45755940         7563.247    -0.334
   4   3p3/2  3/2  -2   3      -2.38079855         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.128
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525081      -345275.725    -0.997
   5   1s1/2  1/2  -1   1    -109.41525102       345275.725     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173804       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173822        23352.227     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.98269852        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269860        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505648        -6011.268     0.333
   5   2p3/2  1/2  -2   2      -3.98269867         1182.506     0.333
   5   2p1/2  1/2   1   2      -4.01505640         6011.254    -0.333
   5   2p3/2  3/2  -2   2      -3.98269874         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999118     -1761353.545    -0.992
   6   1s1/2  1/2  -1   1    -355.64999100      1761353.546     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295349      -154128.590    -0.999
   6   2s1/2  1/2  -1   1     -38.16295347       154128.589     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555597       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555594        -8615.275    -0.333
   6   2p1/2 -1/2   1   6     -31.71854379       -45066.944     0.332
   6   2p3/2  1/2  -2   2     -31.29555591         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854383        45066.948    -0.332
   6   2p3/2  3/2  -2   1     -31.29555587        25845.820     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335149       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335126        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934245        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934233         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762482        -5202.745     0.333
   6   3p3/2  1/2  -2   6      -1.65934221          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762494         5202.757    -0.333
   6   3p3/2  3/2  -2   2      -1.65934209         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755626     -2023733.654    -0.991
   7   1s1/2  1/2  -1   1    -392.05755617      2023733.654     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356699      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01357015       180158.084     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.61754779       -30275.962    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754860       -10091.947    -0.333
   7   2p1/2 -1/2   1   5     -36.13783852       -53013.260     0.332
   7   2p3/2  1/2  -2   6     -35.61754941        10092.027     0.333
   7   2p1/2  1/2   1   2     -36.13783773        53013.184    -0.332
   7   2p3/2  3/2  -2   2     -35.61755023        30275.959     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583327       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584134        25417.399     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684380        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684641        -1202.001    -0.333
   7   3p1/2 -1/2   1   5      -2.09842510        -6334.425     0.333
   7   3p3/2  1/2  -2   3      -2.03684902         1202.259     0.333
   7   3p1/2  1/2   1   3      -2.09842248         6334.166    -0.333
   7   3p3/2  3/2  -2   3      -2.03685162         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22155058     -2312162.656    -0.990
   8   1s1/2  1/2  -1   1    -430.22155104      2312162.639     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06578112      -209110.829    -0.998
   8   2s1/2  1/2  -1   3     -48.06588961       209110.225     0.998
                                                     -0.604     0.000

   8   2p3/2 -3/2  -2   9     -40.12049652       -35186.936    -0.998
   8   2p3/2 -1/2  -2   3     -40.12052484       -11727.644    -0.333
   8   2p1/2 -1/2   1   5     -40.75415298       -61884.986     0.332
   8   2p3/2  1/2  -2   3     -40.12055315        11730.281     0.333
   8   2p1/2  1/2   1   3     -40.75412529        61882.452    -0.331
   8   2p3/2  3/2  -2   2     -40.12058148        35186.834     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353820       -29954.614    -1.000
   8   3s1/2  1/2  -1   3      -4.50379301        29954.872     1.000
                                                      0.258    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577339        -4288.376    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585580        -1425.594    -0.336
   8   3p1/2 -1/2   1   5      -2.47273419        -7572.973     0.336
   8   3p3/2  1/2  -2   3      -2.39593839         1433.380     0.330
   8   3p1/2  1/2   1   3      -2.47265123         7565.129    -0.330
   8   3p3/2  3/2  -2   3      -2.39602115         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.362
                                      (S)            -0.363
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295878
                  INT       -0.0341295878     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029408
                  INT       -0.0000029408     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001137
                  INT        0.0000001137     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119175199
                  INT       -0.0119175199     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000318622
                  INT       -0.0000318622     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013162
                  INT       -0.0000013162     RAT   1.0000000000
 IT   3  charge   DNS        0.0100772242
                  INT        0.0100772242     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000740280
                  INT       -0.0000740280     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013522
                  INT        0.0000013522     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370752
                  INT        0.0164370752     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000614483
                  INT       -0.0000614483     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001826
                  INT       -0.0000001826     RAT   1.0000000002
 IT   5  charge   DNS       -0.0338885078
                  INT       -0.0338885078     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000054193
                  INT       -0.0000054193     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000283
                  INT        0.0000000283     RAT   0.9999999970
 IT   6  charge   DNS       -0.0561977210
                  INT       -0.0561977210     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000171921
                  INT       -0.0000171921     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001233
                  INT        0.0000001233     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559627296
                  INT       -0.0559627296     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000039254
                  INT       -0.0000039254     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016389
                  INT       -0.0000016389     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415230
                  INT       -0.0452415230     RAT   1.0000000000
 IT   8  spin     DNS        0.0000976607
                  INT        0.0000976607     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098523
                  INT       -0.0000098523     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007878
 <SCF>:     TOTDOSEF    27.2891094351  TOTDOSEFX   27.2891094351

 <CHRDNS>:  TOTNOS       9.0000007878  DQ           0.0000007878
 <CHRDNS>:  TOTDOS      27.2891094351  TOTDOSX     27.2891094351


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000079 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.3165   0.6544    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0142  -0.0002   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2586   3.8944   -0.0140  -0.0003   0.00079 -0.00000    -0.04 v+c   -0.02
 E_band         2.23388702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.11
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0033  -0.0010   0.00013  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0029  -0.0010   0.00013  0.00001    -0.09 v+c    0.01
 E_band         2.88150057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00018  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0014  -0.00018  0.00001    -0.10 v+c    0.03
 E_band         3.50840702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00002 -0.00000     0.02 v+c    0.02
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00024  0.00000     0.00 cor    0.00
  f    0.3233   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.15475356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0101   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.79585620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0187   0.0037   0.00104 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0192   0.0038   0.00103 -0.00006     0.17 v+c   -0.19
 E_band         3.44867575 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956277 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339340939175     
 <SCF>:   QEL    21.894360752552519     
 <SCF>:   QEL    22.985999430858499     
 <SCF>:   QEL    24.062957801194145     
 <SCF>:   QEL    13.017555396687973     
 <SCF>:   QEL    21.942436020840873     
 <SCF>:   QEL    23.032462529105846     
 <SCF>:   QEL    24.112569299861626     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.3659D-05     B =  9.2200D-06
     rms-error for type  2:  V =  1.7608D-05     B =  4.4848D-06
     rms-error for type  3:  V =  8.7861D-06     B =  2.0179D-05
     rms-error for type  4:  V =  3.7925D-06     B =  1.5512D-05
     rms-error for type  5:  V =  9.0164D-06     B =  1.0347D-05
     rms-error for type  6:  V =  7.9726D-06     B =  6.0873D-06
     rms-error for type  7:  V =  7.1612D-06     B =  1.0592D-05
     rms-error for type  8:  V =  1.8450D-05     B =  1.0239D-05
     iter. 201     average:  V =  1.8450D-05     B =  2.0179D-05

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 201 ERR 0.185E-04 0.202E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027020     2     2    core     -
          V      3  23   2  s  1/2     -42.982316     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202547     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048105     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736306
          Cr     4  24   2  p  3/2     -40.102715     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221548     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065834     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754138
          Cr     8  24   2  p  3/2     -40.120538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634128      -345271.220    -0.997
   1   1s1/2  1/2  -1   1    -109.38634110       345271.220     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048082       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048065        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122089        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122083        -1181.221    -0.333
   1   2p1/2 -1/2   1   6      -3.99354078        -6004.794     0.333
   1   2p3/2  1/2  -2   5      -3.96122077         1181.209     0.333
   1   2p1/2  1/2   1   2      -3.99354084         6004.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96122071         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635802     -1761355.715    -0.992
   2   1s1/2  1/2  -1   1    -355.61635787      1761355.715     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670860      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670409       154130.118     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958557       -25846.530    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958437        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68258519       -45068.156     0.332
   2   2p3/2  1/2  -2   2     -31.25958316         8615.449     0.333
   2   2p1/2  1/2   1   2     -31.68258638        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.25958195        25846.534     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466831       -21218.280    -1.000
   2   3s1/2  1/2  -1   3      -3.36465506        21218.277     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290158        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289720         -988.771    -0.333
   2   3p1/2 -1/2   1   5      -1.68097290        -5185.645     0.333
   2   3p3/2  1/2  -2   3      -1.63289282          988.316     0.333
   2   3p1/2  1/2   1   3      -1.68097728         5186.101    -0.333
   2   3p3/2  3/2  -2   3      -1.63288844         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701982     -2023733.268    -0.991
   3   1s1/2  1/2  -1   1    -392.02701966      2023733.271     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232920      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.98230254       180158.108     0.998
                                                      0.147    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639993       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639293       -10092.384    -0.333
   3   2p1/2 -1/2   1   5     -36.10667882       -53013.201     0.332
   3   2p3/2  1/2  -2   3     -35.58638593        10091.701     0.333
   3   2p1/2  1/2   1   2     -36.10668567        53013.859    -0.332
   3   2p3/2  3/2  -2   2     -35.58637893        30276.140     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951713       -25385.656    -1.000
   3   3s1/2  1/2  -1   3      -3.92944770        25385.610     1.000
                                                     -0.046     0.000

   3   3p3/2 -3/2  -2  14      -2.01206273        -3598.624    -1.000
   3   3p3/2 -1/2  -2   3      -2.01204007        -1200.660    -0.332
   3   3p1/2 -1/2   1   5      -2.07343337        -6319.961     0.332
   3   3p3/2  1/2  -2   3      -2.01201742         1198.423     0.334
   3   3p1/2  1/2   1   3      -2.07345608         6322.210    -0.334
   3   3p3/2  3/2  -2   3      -2.01199478         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254689     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20254638      2312159.042     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812494      -209108.715    -0.998
   4   2s1/2  1/2  -1   2     -48.04808504       209108.936     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273102       -35186.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10272056       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73630113       -61882.476     0.332
   4   2p3/2  1/2  -2   2     -40.10271010        11728.328     0.333
   4   2p1/2  1/2   1   2     -40.73631136        61883.413    -0.332
   4   2p3/2  3/2  -2   2     -40.10269964        35186.465     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782335       -29938.835    -1.000
   4   3s1/2  1/2  -1   3      -4.48773014        29938.735     1.000
                                                     -0.100     0.000

   4   3p3/2 -3/2  -2  13      -2.38088901        -4284.120    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085882        -1429.461    -0.332
   4   3p1/2 -1/2   1   5      -2.45752905        -7560.380     0.332
   4   3p3/2  1/2  -2   3      -2.38082866         1426.616     0.334
   4   3p1/2  1/2   1   3      -2.45755936         7563.247    -0.334
   4   3p3/2  3/2  -2   3      -2.38079851         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.128
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525057      -345275.725    -0.997
   5   1s1/2  1/2  -1   1    -109.41525078       345275.725     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173799       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173817        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269847        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269854        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505642        -6011.268     0.333
   5   2p3/2  1/2  -2   2      -3.98269861         1182.506     0.333
   5   2p1/2  1/2   1   2      -4.01505635         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269868         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999172     -1761353.546    -0.992
   6   1s1/2  1/2  -1   1    -355.64999154      1761353.547     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295358      -154128.590    -0.999
   6   2s1/2  1/2  -1   1     -38.16295355       154128.589     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555611       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555607        -8615.275    -0.333
   6   2p1/2 -1/2   1   6     -31.71854393       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555604         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854396        45066.948    -0.332
   6   2p3/2  3/2  -2   1     -31.29555600        25845.820     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335147       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335121        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934243        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934230         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762479        -5202.745     0.333
   6   3p3/2  1/2  -2   2      -1.65934217          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762491         5202.758    -0.333
   6   3p3/2  3/2  -2   2      -1.65934204         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755688     -2023733.654    -0.991
   7   1s1/2  1/2  -1   1    -392.05755678      2023733.654     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356709      -180158.103    -0.998
   7   2s1/2  1/2  -1   2     -43.01357034       180158.085     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.61754795       -30275.962    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754878       -10091.946    -0.333
   7   2p1/2 -1/2   1   5     -36.13783873       -53013.262     0.332
   7   2p3/2  1/2  -2   6     -35.61754962        10092.028     0.333
   7   2p1/2  1/2   1   2     -36.13783791        53013.183    -0.332
   7   2p3/2  3/2  -2   2     -35.61755046        30275.959     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583314       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584144        25417.399     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684368        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684636        -1201.997    -0.333
   7   3p1/2 -1/2   1   5      -2.09842512        -6334.429     0.333
   7   3p3/2  1/2  -2   3      -2.03684904         1202.262     0.333
   7   3p1/2  1/2   1   3      -2.09842243         6334.163    -0.333
   7   3p3/2  3/2  -2   3      -2.03685172         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22154765     -2312162.653    -0.990
   8   1s1/2  1/2  -1   1    -430.22154812      2312162.636     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06578002      -209110.825    -0.998
   8   2s1/2  1/2  -1   3     -48.06588867       209110.220     0.998
                                                     -0.605     0.000

   8   2p3/2 -3/2  -2   9     -40.12049521       -35186.936    -0.998
   8   2p3/2 -1/2  -2   3     -40.12052356       -11727.641    -0.333
   8   2p1/2 -1/2   1   5     -40.75415173       -61884.986     0.332
   8   2p3/2  1/2  -2   3     -40.12055192        11730.282     0.333
   8   2p1/2  1/2   1   3     -40.75412400        61882.449    -0.331
   8   2p3/2  3/2  -2   2     -40.12058029        35186.833     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353819       -29954.613    -1.000
   8   3s1/2  1/2  -1   3      -4.50379335        29954.871     1.000
                                                      0.259    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577338        -4288.376    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585590        -1425.589    -0.336
   8   3p1/2 -1/2   1   5      -2.47273440        -7572.978     0.336
   8   3p3/2  1/2  -2   3      -2.39593860         1433.385     0.330
   8   3p1/2  1/2   1   3      -2.47265133         7565.123    -0.330
   8   3p3/2  3/2  -2   3      -2.39602148         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.362
                                      (S)            -0.364
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295799
                  INT       -0.0341295799     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029514
                  INT       -0.0000029514     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001140
                  INT        0.0000001140     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119176558
                  INT       -0.0119176558     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000318803
                  INT       -0.0000318803     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013215
                  INT       -0.0000013215     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771339
                  INT        0.0100771339     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000740658
                  INT       -0.0000740658     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013496
                  INT        0.0000013496     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370365
                  INT        0.0164370365     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000615312
                  INT       -0.0000615312     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001846
                  INT       -0.0000001846     RAT   0.9999999998
 IT   5  charge   DNS       -0.0338885085
                  INT       -0.0338885085     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000054277
                  INT       -0.0000054277     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000283
                  INT        0.0000000283     RAT   1.0000000006
 IT   6  charge   DNS       -0.0561977215
                  INT       -0.0561977215     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000172370
                  INT       -0.0000172370     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001226
                  INT        0.0000001226     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559627039
                  INT       -0.0559627039     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000039624
                  INT       -0.0000039624     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016445
                  INT       -0.0000016445     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413296
                  INT       -0.0452413296     RAT   1.0000000000
 IT   8  spin     DNS        0.0000976742
                  INT        0.0000976742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098660
                  INT       -0.0000098660     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002559
 <SCF>:     TOTDOSEF    27.2891341766  TOTDOSEFX   27.2891341766

 <CHRDNS>:  TOTNOS       9.0000002559  DQ           0.0000002559
 <CHRDNS>:  TOTDOS      27.2891341766  TOTDOSX     27.2891341766


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000026 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086933


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.3165   0.6544    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0142  -0.0002   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0140  -0.0003   0.00079 -0.00000    -0.04 v+c   -0.02
 E_band         2.23388590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0033  -0.0010   0.00014  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0029  -0.0010   0.00014  0.00001    -0.09 v+c    0.01
 E_band         2.88149961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00018  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0014  -0.00018  0.00001    -0.10 v+c    0.03
 E_band         3.50840632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00002 -0.00000     0.02 v+c    0.02
 E_band         1.25933434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00024  0.00000     0.00 cor    0.00
  f    0.3233   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.15475316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0101   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.79585585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0187   0.0037   0.00104 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0193   0.0038   0.00103 -0.00006     0.17 v+c   -0.19
 E_band         3.44867890 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956274 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339319745401     
 <SCF>:   QEL    21.894358946655135     
 <SCF>:   QEL    22.985997870450632     
 <SCF>:   QEL    24.062956662018429     
 <SCF>:   QEL    13.017555215941131     
 <SCF>:   QEL    21.942435309499171     
 <SCF>:   QEL    23.032461885378154     
 <SCF>:   QEL    24.112574794028138     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.0362D-05     B =  8.8575D-06
     rms-error for type  2:  V =  5.6108D-06     B =  4.4275D-06
     rms-error for type  3:  V =  4.9626D-06     B =  1.9629D-05
     rms-error for type  4:  V =  4.9600D-06     B =  1.4996D-05
     rms-error for type  5:  V =  1.0291D-05     B =  9.9525D-06
     rms-error for type  6:  V =  9.8173D-06     B =  5.9342D-06
     rms-error for type  7:  V =  9.6824D-06     B =  1.0407D-05
     rms-error for type  8:  V =  4.3813D-05     B =  9.9069D-06
     iter. 202     average:  V =  4.3813D-05     B =  1.9629D-05

     execution time for last iteration        13.551 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 202 ERR 0.438E-04 0.196E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682586
          Ti     2  22   2  p  3/2     -31.259584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027020     2     2    core     -
          V      3  23   2  s  1/2     -42.982316     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202546     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048105     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736306
          Cr     4  24   2  p  3/2     -40.102715     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415251     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057557     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137838
          V      7  23   2  p  3/2     -35.617549     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221547     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065834     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754137
          Cr     8  24   2  p  3/2     -40.120537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634117      -345271.220    -0.997
   1   1s1/2  1/2  -1   1    -109.38634099       345271.220     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048080       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048063        23336.122     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96122087        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122081        -1181.221    -0.333
   1   2p1/2 -1/2   1   6      -3.99354076        -6004.794     0.333
   1   2p3/2  1/2  -2   5      -3.96122075         1181.209     0.333
   1   2p1/2  1/2   1   2      -3.99354082         6004.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96122068         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635779     -1761355.715    -0.992
   2   1s1/2  1/2  -1   1    -355.61635764      1761355.715     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670852      -154130.094    -0.999
   2   2s1/2  1/2  -1   2     -38.12670400       154130.118     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958547       -25846.530    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958426        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68258509       -45068.155     0.332
   2   2p3/2  1/2  -2   2     -31.25958306         8615.449     0.333
   2   2p1/2  1/2   1   2     -31.68258628        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.25958185        25846.534     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466832       -21218.280    -1.000
   2   3s1/2  1/2  -1   3      -3.36465505        21218.277     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290159        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289720         -988.771    -0.333
   2   3p1/2 -1/2   1   5      -1.68097289        -5185.645     0.333
   2   3p3/2  1/2  -2   3      -1.63289282          988.316     0.333
   2   3p1/2  1/2   1   3      -1.68097728         5186.101    -0.333
   2   3p3/2  3/2  -2   3      -1.63288843         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701958     -2023733.267    -0.991
   3   1s1/2  1/2  -1   1    -392.02701942      2023733.271     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232909      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.98230247       180158.107     0.998
                                                      0.147    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639980       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639282       -10092.383    -0.333
   3   2p1/2 -1/2   1   5     -36.10667871       -53013.202     0.332
   3   2p3/2  1/2  -2   3     -35.58638583        10091.702     0.333
   3   2p1/2  1/2   1   2     -36.10668556        53013.858    -0.332
   3   2p3/2  3/2  -2   2     -35.58637884        30276.140     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951707       -25385.656    -1.000
   3   3s1/2  1/2  -1   3      -3.92944778        25385.610     1.000
                                                     -0.046     0.000

   3   3p3/2 -3/2  -2  14      -2.01206268        -3598.624    -1.000
   3   3p3/2 -1/2  -2   3      -2.01204006        -1200.658    -0.332
   3   3p1/2 -1/2   1   5      -2.07343340        -6319.964     0.332
   3   3p3/2  1/2  -2   3      -2.01201745         1198.425     0.334
   3   3p1/2  1/2   1   3      -2.07345607         6322.208    -0.334
   3   3p3/2  3/2  -2   3      -2.01199486         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254667     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20254617      2312159.042     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812483      -209108.715    -0.998
   4   2s1/2  1/2  -1   2     -48.04808493       209108.935     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273089       -35186.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10272043       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73630101       -61882.476     0.332
   4   2p3/2  1/2  -2   2     -40.10270997        11728.329     0.333
   4   2p1/2  1/2   1   2     -40.73631123        61883.413    -0.332
   4   2p3/2  3/2  -2   2     -40.10269952        35186.465     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782337       -29938.835    -1.000
   4   3s1/2  1/2  -1   3      -4.48773015        29938.735     1.000
                                                     -0.100     0.000

   4   3p3/2 -3/2  -2  13      -2.38088903        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085884        -1429.461    -0.332
   4   3p1/2 -1/2   1   5      -2.45752907        -7560.380     0.332
   4   3p3/2  1/2  -2   3      -2.38082867         1426.616     0.334
   4   3p1/2  1/2   1   3      -2.45755938         7563.247    -0.334
   4   3p3/2  3/2  -2   3      -2.38079853         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525050      -345275.724    -0.997
   5   1s1/2  1/2  -1   1    -109.41525070       345275.725     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173798       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173816        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269846        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269853        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505641        -6011.267     0.333
   5   2p3/2  1/2  -2   2      -3.98269860         1182.506     0.333
   5   2p1/2  1/2   1   2      -4.01505634         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269867         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999197     -1761353.546    -0.992
   6   1s1/2  1/2  -1   1    -355.64999178      1761353.547     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295365      -154128.590    -0.999
   6   2s1/2  1/2  -1   1     -38.16295361       154128.590     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555619       -25845.820    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555616        -8615.275    -0.333
   6   2p1/2 -1/2   1   6     -31.71854401       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555612         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854405        45066.949    -0.332
   6   2p3/2  3/2  -2   1     -31.29555609        25845.820     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335149       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335122        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934246        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934232         -991.853    -0.333
   6   3p1/2 -1/2   1   5      -1.70762480        -5202.744     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762493         5202.758    -0.333
   6   3p3/2  3/2  -2   2      -1.65934205         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755716     -2023733.655    -0.991
   7   1s1/2  1/2  -1   1    -392.05755706      2023733.655     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356716      -180158.104    -0.998
   7   2s1/2  1/2  -1   2     -43.01357045       180158.085     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.61754805       -30275.963    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754889       -10091.946    -0.333
   7   2p1/2 -1/2   1   5     -36.13783885       -53013.262     0.332
   7   2p3/2  1/2  -2   6     -35.61754974        10092.028     0.333
   7   2p1/2  1/2   1   2     -36.13783802        53013.183    -0.332
   7   2p3/2  3/2  -2   2     -35.61755058        30275.959     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583312       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584151        25417.399     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684365        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684637        -1201.996    -0.333
   7   3p1/2 -1/2   1   5      -2.09842516        -6334.431     0.333
   7   3p3/2  1/2  -2   3      -2.03684908         1202.264     0.333
   7   3p1/2  1/2   1   3      -2.09842244         6334.161    -0.333
   7   3p3/2  3/2  -2   3      -2.03685179         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22154627     -2312162.652    -0.990
   8   1s1/2  1/2  -1   1    -430.22154674      2312162.635     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06577935      -209110.824    -0.998
   8   2s1/2  1/2  -1   3     -48.06588807       209110.218     0.998
                                                     -0.605     0.000

   8   2p3/2 -3/2  -2   9     -40.12049446       -35186.935    -0.998
   8   2p3/2 -1/2  -2   3     -40.12052283       -11727.640    -0.333
   8   2p1/2 -1/2   1   5     -40.75415101       -61884.986     0.332
   8   2p3/2  1/2  -2   3     -40.12055121        11730.283     0.333
   8   2p1/2  1/2   1   3     -40.75412326        61882.447    -0.331
   8   2p3/2  3/2  -2   2     -40.12057959        35186.833     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353801       -29954.612    -1.000
   8   3s1/2  1/2  -1   3      -4.50379331        29954.871     1.000
                                                      0.259    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577320        -4288.376    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585576        -1425.587    -0.336
   8   3p1/2 -1/2   1   5      -2.47273431        -7572.980     0.336
   8   3p3/2  1/2  -2   3      -2.39593851         1433.387     0.330
   8   3p1/2  1/2   1   3      -2.47265119         7565.121    -0.330
   8   3p3/2  3/2  -2   3      -2.39602143         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.362
                                      (S)            -0.364
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295748
                  INT       -0.0341295748     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029558
                  INT       -0.0000029558     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001141
                  INT        0.0000001141     RAT   0.9999999997
 IT   2  charge   DNS       -0.0119176423
                  INT       -0.0119176423     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000318878
                  INT       -0.0000318878     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013236
                  INT       -0.0000013236     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771843
                  INT        0.0100771843     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000740819
                  INT       -0.0000740819     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013486
                  INT        0.0000013486     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370873
                  INT        0.0164370873     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000615658
                  INT       -0.0000615658     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001854
                  INT       -0.0000001854     RAT   0.9999999998
 IT   5  charge   DNS       -0.0338885029
                  INT       -0.0338885029     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000054312
                  INT       -0.0000054312     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000283
                  INT        0.0000000283     RAT   1.0000000001
 IT   6  charge   DNS       -0.0561977018
                  INT       -0.0561977018     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000172557
                  INT       -0.0000172557     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001223
                  INT        0.0000001223     RAT   0.9999999998
 IT   7  charge   DNS       -0.0559626833
                  INT       -0.0559626833     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000039777
                  INT       -0.0000039777     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016469
                  INT       -0.0000016469     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413882
                  INT       -0.0452413882     RAT   1.0000000000
 IT   8  spin     DNS        0.0000976800
                  INT        0.0000976800     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098717
                  INT       -0.0000098717     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998288
 <SCF>:     TOTDOSEF    27.2891307986  TOTDOSEFX   27.2891307986

 <CHRDNS>:  TOTNOS       8.9999998288  DQ          -0.0000001712
 <CHRDNS>:  TOTDOS      27.2891307986  TOTDOSX     27.2891307986


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000017 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.3165   0.6544    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0142  -0.0002   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0140  -0.0003   0.00079 -0.00000    -0.05 v+c   -0.02
 E_band         2.23388613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0033  -0.0010   0.00014  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0029  -0.0010   0.00014  0.00001    -0.09 v+c    0.01
 E_band         2.88150005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00018  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0014  -0.00018  0.00001    -0.10 v+c    0.03
 E_band         3.50840676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00002 -0.00000     0.02 v+c    0.02
 E_band         1.25933437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00024  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.15475335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0101   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.79585613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0187   0.0037   0.00104 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0193   0.0038   0.00103 -0.00006     0.17 v+c   -0.19
 E_band         3.44867730 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956277 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339313416640     
 <SCF>:   QEL    21.894359262208631     
 <SCF>:   QEL    22.985998562207111     
 <SCF>:   QEL    24.062957377667590     
 <SCF>:   QEL    13.017555267272131     
 <SCF>:   QEL    21.942435635269888     
 <SCF>:   QEL    23.032462391311832     
 <SCF>:   QEL    24.112571933660778     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1017D-05     B =  8.7112D-06
     rms-error for type  2:  V =  5.2320D-06     B =  4.4034D-06
     rms-error for type  3:  V =  3.8103D-06     B =  1.9404D-05
     rms-error for type  4:  V =  3.2591D-06     B =  1.4789D-05
     rms-error for type  5:  V =  7.9948D-06     B =  9.7935D-06
     rms-error for type  6:  V =  3.2571D-06     B =  5.8720D-06
     rms-error for type  7:  V =  2.5535D-06     B =  1.0330D-05
     rms-error for type  8:  V =  1.2226D-05     B =  9.7789D-06
     iter. 203     average:  V =  1.2226D-05     B =  1.9404D-05

     execution time for last iteration        13.411 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 203 ERR 0.122E-04 0.194E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386341     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616357     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126706     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027019     2     2    core     -
          V      3  23   2  s  1/2     -42.982315     2     4    core     -
          V      3  23   2  p  1/2     -36.106682
          V      3  23   2  p  3/2     -35.586389     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202546     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048105     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736306
          Cr     4  24   2  p  3/2     -40.102715     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982699     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649992     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718544
          Ti     6  22   2  p  3/2     -31.295556     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057558     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137839
          V      7  23   2  p  3/2     -35.617550     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221543     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065832     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754136
          Cr     8  24   2  p  3/2     -40.120536     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472693
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634091      -345271.219    -0.997
   1   1s1/2  1/2  -1   1    -109.38634072       345271.219     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048077       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048059        23336.122     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122084        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122077        -1181.221    -0.333
   1   2p1/2 -1/2   1   6      -3.99354071        -6004.794     0.333
   1   2p3/2  1/2  -2   5      -3.96122070         1181.209     0.333
   1   2p1/2  1/2   1   2      -3.99354078         6004.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96122064         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635719     -1761355.714    -0.992
   2   1s1/2  1/2  -1   1    -355.61635704      1761355.715     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670829      -154130.093    -0.999
   2   2s1/2  1/2  -1   2     -38.12670374       154130.117     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958520       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958399        -8615.573    -0.333
   2   2p1/2 -1/2   1   5     -31.68258480       -45068.155     0.332
   2   2p3/2  1/2  -2   2     -31.25958277         8615.448     0.333
   2   2p1/2  1/2   1   2     -31.68258600        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.25958156        25846.534     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466835       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465501        21218.277     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290161        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289721         -988.773    -0.333
   2   3p1/2 -1/2   1   5      -1.68097288        -5185.644     0.333
   2   3p3/2  1/2  -2   3      -1.63289280          988.315     0.333
   2   3p1/2  1/2   1   3      -1.68097729         5186.102    -0.333
   2   3p3/2  3/2  -2   3      -1.63288840         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701891     -2023733.267    -0.991
   3   1s1/2  1/2  -1   1    -392.02701874      2023733.270     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232873      -180157.960    -0.998
   3   2s1/2  1/2  -1   2     -42.98230225       180158.106     0.998
                                                      0.146    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639942       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639247       -10092.381    -0.333
   3   2p1/2 -1/2   1   5     -36.10667839       -53013.203     0.332
   3   2p3/2  1/2  -2   3     -35.58638551        10091.703     0.333
   3   2p1/2  1/2   1   2     -36.10668520        53013.856    -0.332
   3   2p3/2  3/2  -2   2     -35.58637856        30276.139     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951689       -25385.655    -1.000
   3   3s1/2  1/2  -1   3      -3.92944795        25385.610     1.000
                                                     -0.045     0.000

   3   3p3/2 -3/2  -2  14      -2.01206250        -3598.624    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203999        -1200.653    -0.332
   3   3p1/2 -1/2   1   5      -2.07343345        -6319.969     0.332
   3   3p3/2  1/2  -2   3      -2.01201750         1198.430     0.334
   3   3p1/2  1/2   1   3      -2.07345601         6322.202    -0.334
   3   3p3/2  3/2  -2   3      -2.01199502         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254605     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20254555      2312159.042     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812448      -209108.714    -0.998
   4   2s1/2  1/2  -1   2     -48.04808459       209108.934     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273050       -35186.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10272005       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73630062       -61882.476     0.332
   4   2p3/2  1/2  -2   2     -40.10270959        11728.329     0.333
   4   2p1/2  1/2   1   2     -40.73631085        61883.412    -0.332
   4   2p3/2  3/2  -2   2     -40.10269914        35186.465     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782336       -29938.834    -1.000
   4   3s1/2  1/2  -1   3      -4.48773013        29938.735     1.000
                                                     -0.099     0.000

   4   3p3/2 -3/2  -2  13      -2.38088902        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085883        -1429.461    -0.332
   4   3p1/2 -1/2   1   5      -2.45752905        -7560.380     0.332
   4   3p3/2  1/2  -2   3      -2.38082865         1426.616     0.334
   4   3p1/2  1/2   1   3      -2.45755937         7563.247    -0.334
   4   3p3/2  3/2  -2   3      -2.38079851         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41525028      -345275.724    -0.997
   5   1s1/2  1/2  -1   1    -109.41525049       345275.724     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173795       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173812        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269843        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269850        -1182.493    -0.333
   5   2p1/2 -1/2   1   6      -4.01505637        -6011.267     0.333
   5   2p3/2  1/2  -2   5      -3.98269857         1182.506     0.333
   5   2p1/2  1/2   1   2      -4.01505631         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269863         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999255     -1761353.547    -0.992
   6   1s1/2  1/2  -1   1    -355.64999236      1761353.548     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295378      -154128.591    -0.999
   6   2s1/2  1/2  -1   1     -38.16295373       154128.590     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555637       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555633        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854419       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555630         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854423        45066.949    -0.332
   6   2p3/2  3/2  -2   1     -31.29555626        25845.820     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335151       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335120        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934248        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934233         -991.853    -0.333
   6   3p1/2 -1/2   1   5      -1.70762480        -5202.744     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.838     0.333
   6   3p1/2  1/2   1   2      -1.70762494         5202.758    -0.333
   6   3p3/2  3/2  -2   2      -1.65934204         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755779     -2023733.655    -0.991
   7   1s1/2  1/2  -1   1    -392.05755770      2023733.655     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356728      -180158.105    -0.998
   7   2s1/2  1/2  -1   2     -43.01357066       180158.086     0.998
                                                     -0.019     0.000

   7   2p3/2 -3/2  -2   9     -35.61754822       -30275.963    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754909       -10091.945    -0.333
   7   2p1/2 -1/2   1   5     -36.13783908       -53013.264     0.332
   7   2p3/2  1/2  -2   6     -35.61754996        10092.030     0.333
   7   2p1/2  1/2   1   2     -36.13783823        53013.182    -0.332
   7   2p3/2  3/2  -2   2     -35.61755083        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583300       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584163        25417.399     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684354        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684633        -1201.992    -0.333
   7   3p1/2 -1/2   1   5      -2.09842520        -6334.435     0.333
   7   3p3/2  1/2  -2   3      -2.03684912         1202.268     0.333
   7   3p1/2  1/2   1   3      -2.09842240         6334.157    -0.333
   7   3p3/2  3/2  -2   3      -2.03685191         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22154310     -2312162.649    -0.990
   8   1s1/2  1/2  -1   1    -430.22154358      2312162.632     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06577801      -209110.820    -0.998
   8   2s1/2  1/2  -1   3     -48.06588689       209110.214     0.998
                                                     -0.606     0.000

   8   2p3/2 -3/2  -2   9     -40.12049290       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.12052132       -11727.638    -0.333
   8   2p1/2 -1/2   1   5     -40.75414952       -61884.987     0.332
   8   2p3/2  1/2  -2   3     -40.12054975        11730.285     0.333
   8   2p1/2  1/2   1   3     -40.75412173        61882.444    -0.331
   8   2p3/2  3/2  -2   2     -40.12057817        35186.832     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353780       -29954.611    -1.000
   8   3s1/2  1/2  -1   3      -4.50379348        29954.870     1.000
                                                      0.260    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577299        -4288.375    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585568        -1425.581    -0.336
   8   3p1/2 -1/2   1   5      -2.47273435        -7572.985     0.336
   8   3p3/2  1/2  -2   3      -2.39593855         1433.393     0.330
   8   3p1/2  1/2   1   3      -2.47265111         7565.114    -0.330
   8   3p3/2  3/2  -2   3      -2.39602159         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.362
                                      (S)            -0.364
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295762
                  INT       -0.0341295762     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029673
                  INT       -0.0000029673     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001144
                  INT        0.0000001144     RAT   0.9999999994
 IT   2  charge   DNS       -0.0119176376
                  INT       -0.0119176376     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000319082
                  INT       -0.0000319082     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013292
                  INT       -0.0000013292     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771808
                  INT        0.0100771808     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000741247
                  INT       -0.0000741247     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013458
                  INT        0.0000013458     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370798
                  INT        0.0164370798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000616564
                  INT       -0.0000616564     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001875
                  INT       -0.0000001875     RAT   1.0000000001
 IT   5  charge   DNS       -0.0338885039
                  INT       -0.0338885039     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000054403
                  INT       -0.0000054403     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000284
                  INT        0.0000000284     RAT   0.9999999989
 IT   6  charge   DNS       -0.0561977053
                  INT       -0.0561977053     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000173042
                  INT       -0.0000173042     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001216
                  INT        0.0000001216     RAT   0.9999999998
 IT   7  charge   DNS       -0.0559626899
                  INT       -0.0559626899     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000040174
                  INT       -0.0000040174     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016530
                  INT       -0.0000016530     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413844
                  INT       -0.0452413844     RAT   1.0000000000
 IT   8  spin     DNS        0.0000976971
                  INT        0.0000976971     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098866
                  INT       -0.0000098866     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999585
 <SCF>:     TOTDOSEF    27.2891303555  TOTDOSEFX   27.2891303555

 <CHRDNS>:  TOTNOS       8.9999999585  DQ          -0.0000000415
 <CHRDNS>:  TOTDOS      27.2891303555  TOTDOSX     27.2891303555


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.3165   0.6544    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0142  -0.0002   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0140  -0.0003   0.00079 -0.00000    -0.05 v+c   -0.02
 E_band         2.23388615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0033  -0.0010   0.00014  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0029  -0.0010   0.00014  0.00001    -0.09 v+c    0.01
 E_band         2.88150009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00018  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0014  -0.00018  0.00001    -0.10 v+c    0.03
 E_band         3.50840670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00002 -0.00000     0.02 v+c    0.02
 E_band         1.25933437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00024  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.15475336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0102   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.79585607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0187   0.0037   0.00104 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0193   0.0038   0.00103 -0.00006     0.17 v+c   -0.19
 E_band         3.44867748 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956280 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339293561500     
 <SCF>:   QEL    21.894359283960103     
 <SCF>:   QEL    22.985998604243136     
 <SCF>:   QEL    24.062957259677336     
 <SCF>:   QEL    13.017555235720710     
 <SCF>:   QEL    21.942435662066721     
 <SCF>:   QEL    23.032462266726565     
 <SCF>:   QEL    24.112572189855531     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.0363D-05     B =  8.3348D-06
     rms-error for type  2:  V =  5.3532D-06     B =  4.3409D-06
     rms-error for type  3:  V =  4.0395D-06     B =  1.8820D-05
     rms-error for type  4:  V =  2.8712D-06     B =  1.4256D-05
     rms-error for type  5:  V =  7.7803D-06     B =  9.3850D-06
     rms-error for type  6:  V =  3.1182D-06     B =  5.7116D-06
     rms-error for type  7:  V =  2.6353D-06     B =  1.0132D-05
     rms-error for type  8:  V =  1.4414D-05     B =  9.4677D-06
     iter. 204     average:  V =  1.4414D-05     B =  1.8820D-05

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 204 ERR 0.144E-04 0.188E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386340     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126705     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682585
          Ti     2  22   2  p  3/2     -31.259583     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027017     2     2    core     -
          V      3  23   2  s  1/2     -42.982315     2     4    core     -
          V      3  23   2  p  1/2     -36.106681
          V      3  23   2  p  3/2     -35.586388     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202544     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048104     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736305
          Cr     4  24   2  p  3/2     -40.102714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415250     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162954     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718545
          Ti     6  22   2  p  3/2     -31.295557     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057559     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137839
          V      7  23   2  p  3/2     -35.617550     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221536     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065830     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754132
          Cr     8  24   2  p  3/2     -40.120532     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38634032      -345271.219    -0.997
   1   1s1/2  1/2  -1   1    -109.38634012       345271.219     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048071       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048051        23336.122     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122076        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122069        -1181.222    -0.333
   1   2p1/2 -1/2   1   6      -3.99354062        -6004.793     0.333
   1   2p3/2  1/2  -2   2      -3.96122061         1181.208     0.333
   1   2p1/2  1/2   1   2      -3.99354070         6004.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96122054         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635581     -1761355.713    -0.992
   2   1s1/2  1/2  -1   1    -355.61635566      1761355.714     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670776      -154130.092    -0.999
   2   2s1/2  1/2  -1   2     -38.12670316       154130.116     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958458       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958335        -8615.573    -0.333
   2   2p1/2 -1/2   1   5     -31.68258414       -45068.154     0.332
   2   2p3/2  1/2  -2   2     -31.25958212         8615.447     0.333
   2   2p1/2  1/2   1   2     -31.68258535        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.25958089        25846.533     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466841       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465491        21218.276     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290167        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289721         -988.775    -0.333
   2   3p1/2 -1/2   1   5      -1.68097283        -5185.641     0.333
   2   3p3/2  1/2  -2   3      -1.63289276          988.312     0.333
   2   3p1/2  1/2   1   3      -1.68097729         5186.105    -0.333
   2   3p3/2  3/2  -2   3      -1.63288830         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701735     -2023733.266    -0.991
   3   1s1/2  1/2  -1   1    -392.02701718      2023733.269     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232790      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.98230173       180158.103     0.998
                                                      0.144    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639852       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58639165       -10092.377    -0.333
   3   2p1/2 -1/2   1   5     -36.10667765       -53013.206     0.332
   3   2p3/2  1/2  -2   3     -35.58638478        10091.707     0.333
   3   2p1/2  1/2   1   2     -36.10668438        53013.852    -0.332
   3   2p3/2  3/2  -2   2     -35.58637791        30276.139     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951645       -25385.655    -1.000
   3   3s1/2  1/2  -1   3      -3.92944832        25385.610     1.000
                                                     -0.045     0.000

   3   3p3/2 -3/2  -2  14      -2.01206207        -3598.624    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203983        -1200.639    -0.332
   3   3p1/2 -1/2   1   5      -2.07343355        -6319.982     0.332
   3   3p3/2  1/2  -2   3      -2.01201760         1198.443     0.334
   3   3p1/2  1/2   1   3      -2.07345584         6322.189    -0.334
   3   3p3/2  3/2  -2   3      -2.01199539         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254466     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20254418      2312159.041     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812371      -209108.712    -0.998
   4   2s1/2  1/2  -1   2     -48.04808384       209108.933     0.998
                                                      0.220    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272964       -35186.427    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271919       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73629977       -61882.476     0.332
   4   2p3/2  1/2  -2   2     -40.10270875        11728.329     0.333
   4   2p1/2  1/2   1   2     -40.73630999        61883.411    -0.332
   4   2p3/2  3/2  -2   2     -40.10269830        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782335       -29938.833    -1.000
   4   3s1/2  1/2  -1   3      -4.48773011        29938.735     1.000
                                                     -0.099     0.000

   4   3p3/2 -3/2  -2  13      -2.38088903        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085882        -1429.462    -0.332
   4   3p1/2 -1/2   1   5      -2.45752903        -7560.379     0.332
   4   3p3/2  1/2  -2   3      -2.38082864         1426.615     0.334
   4   3p1/2  1/2   1   3      -2.45755936         7563.247    -0.334
   4   3p3/2  3/2  -2   3      -2.38079848         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524979      -345275.724    -0.997
   5   1s1/2  1/2  -1   1    -109.41524999       345275.724     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173788       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173805        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269836        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269842        -1182.494    -0.333
   5   2p1/2 -1/2   1   6      -4.01505629        -6011.267     0.333
   5   2p3/2  1/2  -2   5      -3.98269849         1182.505     0.333
   5   2p1/2  1/2   1   2      -4.01505623         6011.255    -0.333
   5   2p3/2  3/2  -2   2      -3.98269855         3547.498     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999388     -1761353.548    -0.992
   6   1s1/2  1/2  -1   1    -355.64999370      1761353.549     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295408      -154128.593    -0.999
   6   2s1/2  1/2  -1   1     -38.16295401       154128.592     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.29555678       -25845.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555673        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854459       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555669         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854464        45066.950    -0.332
   6   2p3/2  3/2  -2   1     -31.29555664        25845.821     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39335154       -21260.956    -1.000
   6   3s1/2  1/2  -1   2      -3.39335116        21260.958     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934252        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934235         -991.854    -0.333
   6   3p1/2 -1/2   1   5      -1.70762479        -5202.743     0.333
   6   3p3/2  1/2  -2   2      -1.65934218          991.837     0.333
   6   3p1/2  1/2   1   2      -1.70762496         5202.760    -0.333
   6   3p3/2  3/2  -2   2      -1.65934201         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05755928     -2023733.657    -0.991
   7   1s1/2  1/2  -1   1    -392.05755918      2023733.657     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356755      -180158.107    -0.998
   7   2s1/2  1/2  -1   2     -43.01357116       180158.087     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61754864       -30275.963    -0.998
   7   2p3/2 -1/2  -2   3     -35.61754957       -10091.942    -0.333
   7   2p1/2 -1/2   1   5     -36.13783962       -53013.267     0.332
   7   2p3/2  1/2  -2   6     -35.61755050        10092.033     0.333
   7   2p1/2  1/2   1   2     -36.13783871        53013.180    -0.332
   7   2p3/2  3/2  -2   2     -35.61755143        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583272       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584195        25417.400     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684327        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684626        -1201.982    -0.333
   7   3p1/2 -1/2   1   5      -2.09842533        -6334.444     0.333
   7   3p3/2  1/2  -2   3      -2.03684924         1202.277     0.333
   7   3p1/2  1/2   1   3      -2.09842233         6334.148    -0.333
   7   3p3/2  3/2  -2   3      -2.03685223         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22153581     -2312162.643    -0.990
   8   1s1/2  1/2  -1   1    -430.22153629      2312162.626     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06577488      -209110.812    -0.998
   8   2s1/2  1/2  -1   3     -48.06588418       209110.203     0.998
                                                     -0.608     0.000

   8   2p3/2 -3/2  -2   9     -40.12048931       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051784       -11727.632    -0.333
   8   2p1/2 -1/2   1   5     -40.75414610       -61884.988     0.332
   8   2p3/2  1/2  -2   3     -40.12054637        11730.289     0.333
   8   2p1/2  1/2   1   3     -40.75411820        61882.435    -0.331
   8   2p3/2  3/2  -2   2     -40.12057490        35186.830     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353729       -29954.608    -1.000
   8   3s1/2  1/2  -1   3      -4.50379389        29954.869     1.000
                                                      0.261    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577249        -4288.375    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585547        -1425.567    -0.336
   8   3p1/2 -1/2   1   5      -2.47273442        -7572.998     0.336
   8   3p3/2  1/2  -2   3      -2.39593863         1433.407     0.330
   8   3p1/2  1/2   1   3      -2.47265089         7565.100    -0.330
   8   3p3/2  3/2  -2   3      -2.39602197         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.363
                                      (S)            -0.365
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295754
                  INT       -0.0341295754     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029951
                  INT       -0.0000029951     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001151
                  INT        0.0000001151     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119176433
                  INT       -0.0119176433     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000319588
                  INT       -0.0000319588     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013428
                  INT       -0.0000013428     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771780
                  INT        0.0100771780     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000742317
                  INT       -0.0000742317     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013394
                  INT        0.0000013394     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370790
                  INT        0.0164370790     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000618776
                  INT       -0.0000618776     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001924
                  INT       -0.0000001924     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885036
                  INT       -0.0338885036     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000054627
                  INT       -0.0000054627     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000285
                  INT        0.0000000285     RAT   1.0000000006
 IT   6  charge   DNS       -0.0561977052
                  INT       -0.0561977052     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000174218
                  INT       -0.0000174218     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001198
                  INT        0.0000001198     RAT   0.9999999997
 IT   7  charge   DNS       -0.0559626884
                  INT       -0.0559626884     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000041128
                  INT       -0.0000041128     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016678
                  INT       -0.0000016678     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413734
                  INT       -0.0452413734     RAT   1.0000000000
 IT   8  spin     DNS        0.0000977435
                  INT        0.0000977435     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000099230
                  INT       -0.0000099230     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999276
 <SCF>:     TOTDOSEF    27.2891325418  TOTDOSEFX   27.2891325418

 <CHRDNS>:  TOTNOS       8.9999999276  DQ          -0.0000000724
 <CHRDNS>:  TOTDOS      27.2891325418  TOTDOSX     27.2891325418


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000007 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0143  -0.0002   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0141  -0.0003   0.00079 -0.00001    -0.05 v+c   -0.02
 E_band         2.23388615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0034  -0.0010   0.00014  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0030  -0.0010   0.00014  0.00001    -0.09 v+c    0.01
 E_band         2.88150005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00018  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0014  -0.00018  0.00001    -0.10 v+c    0.03
 E_band         3.50840681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00002 -0.00000     0.02 v+c    0.02
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00024  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.15475335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0102   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.79585612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0188   0.0037   0.00104 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0193   0.0038   0.00103 -0.00006     0.17 v+c   -0.19
 E_band         3.44867760 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956285 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339243933754     
 <SCF>:   QEL    21.894359230967098     
 <SCF>:   QEL    22.985998475559526     
 <SCF>:   QEL    24.062957407491599     
 <SCF>:   QEL    13.017555172333967     
 <SCF>:   QEL    21.942435629810998     
 <SCF>:   QEL    23.032462320346561     
 <SCF>:   QEL    24.112572242447996     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  9.1092D-06     B =  7.4464D-06
     rms-error for type  2:  V =  4.3949D-06     B =  4.1893D-06
     rms-error for type  3:  V =  2.9831D-06     B =  1.7422D-05
     rms-error for type  4:  V =  3.1647D-06     B =  1.3005D-05
     rms-error for type  5:  V =  7.1208D-06     B =  8.4219D-06
     rms-error for type  6:  V =  3.1515D-06     B =  5.3316D-06
     rms-error for type  7:  V =  2.1563D-06     B =  9.6557D-06
     rms-error for type  8:  V =  1.3805D-05     B =  8.8438D-06
     iter. 205     average:  V =  1.3805D-05     B =  1.7422D-05

     execution time for last iteration        13.624 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 205 ERR 0.138E-04 0.174E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736300
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650001     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221498     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065814     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754114
          Cr     8  24   2  p  3/2     -40.120514     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633725      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633699       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048040       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048013        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122039        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122028        -1181.225    -0.333
   1   2p1/2 -1/2   1   6      -3.99354018        -6004.789     0.333
   1   2p3/2  1/2  -2   2      -3.96122018         1181.205     0.333
   1   2p1/2  1/2   1   2      -3.99354028         6004.809    -0.333
   1   2p3/2  3/2  -2   2      -3.96122007         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634864     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634849      1761355.708     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670505      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670015       154130.108     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958137       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958006        -8615.577    -0.333
   2   2p1/2 -1/2   1   5     -31.68258074       -45068.146     0.332
   2   2p3/2  1/2  -2   2     -31.25957875         8615.443     0.333
   2   2p1/2  1/2   1   2     -31.68258202        45068.276    -0.332
   2   2p3/2  3/2  -2   2     -31.25957744        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466875       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465442        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290200        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289728         -988.789    -0.333
   2   3p1/2 -1/2   1   5      -1.68097262        -5185.626     0.333
   2   3p3/2  1/2  -2   3      -1.63289255          988.298     0.333
   2   3p1/2  1/2   1   3      -1.68097735         5186.118    -0.333
   2   3p3/2  3/2  -2   3      -1.63288783         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700933     -2023733.259    -0.991
   3   1s1/2  1/2  -1   1    -392.02700915      2023733.262     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232362      -180157.954    -0.998
   3   2s1/2  1/2  -1   2     -42.98229916       180158.089     0.998
                                                      0.135    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639391       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638748       -10092.355    -0.333
   3   2p1/2 -1/2   1   5     -36.10667388       -53013.223     0.332
   3   2p3/2  1/2  -2   2     -35.58638105        10091.728     0.333
   3   2p1/2  1/2   1   2     -36.10668017        53013.827    -0.332
   3   2p3/2  3/2  -2   2     -35.58637463        30276.136     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951412       -25385.651    -1.000
   3   3s1/2  1/2  -1   3      -3.92945045        25385.609     1.000
                                                     -0.042     0.000

   3   3p3/2 -3/2  -2  14      -2.01205980        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203902        -1200.567    -0.332
   3   3p1/2 -1/2   1   5      -2.07343418        -6320.054     0.332
   3   3p3/2  1/2  -2   3      -2.01201825         1198.515     0.334
   3   3p1/2  1/2   1   3      -2.07345501         6322.116    -0.334
   3   3p3/2  3/2  -2   3      -2.01199749         3598.613     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.096
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253739     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253699      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811964      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04807986       209108.923     0.998
                                                      0.220    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272511       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271470       -11729.299    -0.333
   4   2p1/2 -1/2   1   5     -40.73629527       -61882.474     0.332
   4   2p3/2  1/2  -2   2     -40.10270429        11728.330     0.333
   4   2p1/2  1/2   1   2     -40.73630546        61883.406    -0.332
   4   2p3/2  3/2  -2   2     -40.10269388        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782332       -29938.829    -1.000
   4   3s1/2  1/2  -1   3      -4.48772991        29938.733     1.000
                                                     -0.096     0.000

   4   3p3/2 -3/2  -2  13      -2.38088906        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085876        -1429.465    -0.332
   4   3p1/2 -1/2   1   5      -2.45752888        -7560.374     0.332
   4   3p3/2  1/2  -2   3      -2.38082849         1426.611     0.334
   4   3p1/2  1/2   1   3      -2.45755929         7563.250    -0.334
   4   3p3/2  3/2  -2   3      -2.38079825         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.131
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524725      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524740       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173756       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173767        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269802        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269806        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505590        -6011.264     0.333
   5   2p3/2  1/2  -2   6      -3.98269810         1182.503     0.333
   5   2p1/2  1/2   1   2      -4.01505586         6011.257    -0.333
   5   2p3/2  3/2  -2   1      -3.98269813         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000087     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000067      1761353.557     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295566      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295545       154128.601     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555891       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555882        -8615.279    -0.333
   6   2p1/2 -1/2   1   5     -31.71854668       -45066.947     0.332
   6   2p3/2  1/2  -2   7     -31.29555874         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71854677        45066.956    -0.332
   6   2p3/2  3/2  -2   1     -31.29555866        25845.823     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335175       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335097        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934276        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934246         -991.861    -0.333
   6   3p1/2 -1/2   1   5      -1.70762477        -5202.736     0.333
   6   3p3/2  1/2  -2   2      -1.65934216          991.830     0.333
   6   3p1/2  1/2   1   2      -1.70762507         5202.767    -0.333
   6   3p3/2  3/2  -2   2      -1.65934185         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756698     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756688      2023733.665     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356890      -180158.120    -0.998
   7   2s1/2  1/2  -1   2     -43.01357378       180158.092     0.998
                                                     -0.027     0.000

   7   2p3/2 -3/2  -2   9     -35.61755074       -30275.966    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755201       -10091.926    -0.333
   7   2p1/2 -1/2   1   5     -36.13784243       -53013.287     0.332
   7   2p3/2  1/2  -2   6     -35.61755327        10092.050     0.333
   7   2p1/2  1/2   1   2     -36.13784120        53013.169    -0.332
   7   2p3/2  3/2  -2   2     -35.61755453        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583118       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584364        25417.402     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684180        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684583        -1201.931    -0.333
   7   3p1/2 -1/2   1   5      -2.09842595        -6334.497     0.333
   7   3p3/2  1/2  -2   3      -2.03684986         1202.329     0.333
   7   3p1/2  1/2   1   3      -2.09842191         6334.096    -0.333
   7   3p3/2  3/2  -2   3      -2.03685390         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149790     -2312162.611    -0.990
   8   1s1/2  1/2  -1   1    -430.22149844      2312162.593     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06575861      -209110.769    -0.998
   8   2s1/2  1/2  -1   3     -48.06587020       209110.148     0.998
                                                     -0.621     0.000

   8   2p3/2 -3/2  -2   9     -40.12047057       -35186.923    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049971       -11727.600    -0.333
   8   2p1/2 -1/2   1   5     -40.75412835       -61884.996     0.332
   8   2p3/2  1/2  -2   3     -40.12052885        11730.314     0.333
   8   2p1/2  1/2   1   3     -40.75409986        61882.389    -0.331
   8   2p3/2  3/2  -2   2     -40.12055799        35186.818     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353449       -29954.593    -1.000
   8   3s1/2  1/2  -1   3      -4.50379620        29954.862     1.000
                                                      0.269    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576973        -4288.372    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585433        -1425.490    -0.336
   8   3p1/2 -1/2   1   5      -2.47273490        -7573.072     0.336
   8   3p3/2  1/2  -2   3      -2.39593912         1433.483     0.330
   8   3p1/2  1/2   1   3      -2.47264972         7565.018    -0.330
   8   3p3/2  3/2  -2   3      -2.39602410         4288.433     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.369
                                      (S)            -0.370
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295688
                  INT       -0.0341295688     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000031486
                  INT       -0.0000031486     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001192
                  INT        0.0000001192     RAT   1.0000000003
 IT   2  charge   DNS       -0.0119176718
                  INT       -0.0119176718     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000322457
                  INT       -0.0000322457     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014172
                  INT       -0.0000014172     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771778
                  INT        0.0100771778     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000748420
                  INT       -0.0000748420     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013045
                  INT        0.0000013045     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370921
                  INT        0.0164370921     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000631091
                  INT       -0.0000631091     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002196
                  INT       -0.0000002196     RAT   1.0000000001
 IT   5  charge   DNS       -0.0338885001
                  INT       -0.0338885001     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000055871
                  INT       -0.0000055871     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000291
                  INT        0.0000000291     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561976925
                  INT       -0.0561976925     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000180707
                  INT       -0.0000180707     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001102
                  INT        0.0000001102     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559626735
                  INT       -0.0559626735     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000046353
                  INT       -0.0000046353     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000017490
                  INT       -0.0000017490     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452412932
                  INT       -0.0452412932     RAT   1.0000000000
 IT   8  spin     DNS        0.0000980301
                  INT        0.0000980301     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000101249
                  INT       -0.0000101249     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997057
 <SCF>:     TOTDOSEF    27.2891448400  TOTDOSEFX   27.2891448400

 <CHRDNS>:  TOTNOS       8.9999997057  DQ          -0.0000002943
 <CHRDNS>:  TOTDOS      27.2891448400  TOTDOSX     27.2891448400


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000029 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086935


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0145  -0.0003   0.00080 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0144  -0.0003   0.00080 -0.00001    -0.05 v+c   -0.02
 E_band         2.23388626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0039  -0.0009   0.00017  0.00001     0.01 cor    0.10
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0035  -0.0010   0.00017  0.00001    -0.09 v+c    0.01
 E_band         2.88150045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.10 v+c    0.03
 E_band         3.50840675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0097   0.0002  -0.00036 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0103   0.0002  -0.00037 -0.00001     0.01 v+c   -0.01
 E_band         2.79585600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.37
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0191   0.0038   0.00105 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0196   0.0038   0.00104 -0.00006     0.17 v+c   -0.20
 E_band         3.44867848 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956312 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339028022061     
 <SCF>:   QEL    21.894359194612381     
 <SCF>:   QEL    22.985998939527850     
 <SCF>:   QEL    24.062957044903996     
 <SCF>:   QEL    13.017554911705282     
 <SCF>:   QEL    21.942435724255368     
 <SCF>:   QEL    23.032462012534108     
 <SCF>:   QEL    24.112572973202752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.4696D-06     B =  2.7139D-06
     rms-error for type  2:  V =  1.5809D-06     B =  3.3818D-06
     rms-error for type  3:  V =  5.7832D-06     B =  9.8094D-06
     rms-error for type  4:  V =  2.5747D-06     B =  6.4477D-06
     rms-error for type  5:  V =  6.1896D-06     B =  3.2752D-06
     rms-error for type  6:  V =  2.1167D-06     B =  3.3388D-06
     rms-error for type  7:  V =  6.3702D-06     B =  7.1321D-06
     rms-error for type  8:  V =  1.6014D-05     B =  9.0010D-06
     iter. 206     average:  V =  1.6014D-05     B =  9.8094D-06

     execution time for last iteration        13.406 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 206 ERR 0.160E-04 0.981E-05 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616348     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736300
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650002     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057568     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221493     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065812     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754112
          Cr     8  24   2  p  3/2     -40.120512     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633688      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633661       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048039       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048011        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122037        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122026        -1181.225    -0.333
   1   2p1/2 -1/2   1   6      -3.99354016        -6004.789     0.333
   1   2p3/2  1/2  -2   2      -3.96122015         1181.205     0.333
   1   2p1/2  1/2   1   2      -3.99354027         6004.809    -0.333
   1   2p3/2  3/2  -2   2      -3.96122004         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634772     -1761355.706    -0.992
   2   1s1/2  1/2  -1   1    -355.61634756      1761355.707     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670472      -154130.081    -0.999
   2   2s1/2  1/2  -1   2     -38.12669977       154130.107     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958097       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957965        -8615.577    -0.333
   2   2p1/2 -1/2   1   5     -31.68258031       -45068.145     0.332
   2   2p3/2  1/2  -2   2     -31.25957832         8615.442     0.333
   2   2p1/2  1/2   1   2     -31.68258161        45068.276    -0.332
   2   2p3/2  3/2  -2   2     -31.25957700        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466883       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465434        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290208        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289731         -988.792    -0.333
   2   3p1/2 -1/2   1   5      -1.68097260        -5185.624     0.333
   2   3p3/2  1/2  -2   3      -1.63289253          988.295     0.333
   2   3p1/2  1/2   1   3      -1.68097738         5186.121    -0.333
   2   3p3/2  3/2  -2   3      -1.63288775         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700827     -2023733.258    -0.991
   3   1s1/2  1/2  -1   1    -392.02700809      2023733.261     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232301      -180157.954    -0.998
   3   2s1/2  1/2  -1   2     -42.98229886       180158.086     0.998
                                                      0.133    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639326       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638692       -10092.351    -0.333
   3   2p1/2 -1/2   1   5     -36.10667340       -53013.227     0.332
   3   2p3/2  1/2  -2   2     -35.58638058        10091.732     0.333
   3   2p1/2  1/2   1   2     -36.10667961        53013.823    -0.332
   3   2p3/2  3/2  -2   2     -35.58637423        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951369       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945086        25385.609     1.000
                                                     -0.041     0.000

   3   3p3/2 -3/2  -2  14      -2.01205938        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203886        -1200.554    -0.332
   3   3p1/2 -1/2   1   5      -2.07343430        -6320.067     0.332
   3   3p3/2  1/2  -2   3      -2.01201837         1198.528     0.334
   3   3p1/2  1/2   1   3      -2.07345486         6322.102    -0.334
   3   3p3/2  3/2  -2   3      -2.01199788         3598.613     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253651     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253612      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811916      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04807937       209108.922     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272458       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271416       -11729.299    -0.333
   4   2p1/2 -1/2   1   5     -40.73629473       -61882.474     0.332
   4   2p3/2  1/2  -2   3     -40.10270375        11728.330     0.333
   4   2p1/2  1/2   1   2     -40.73630491        61883.406    -0.332
   4   2p3/2  3/2  -2   2     -40.10269333        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782339       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48772988        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088913        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085880        -1429.467    -0.332
   4   3p1/2 -1/2   1   5      -2.45752888        -7560.372     0.332
   4   3p3/2  1/2  -2   3      -2.38082849         1426.609     0.334
   4   3p1/2  1/2   1   3      -2.45755932         7563.252    -0.334
   4   3p3/2  3/2  -2   3      -2.38079821         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524692      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524707       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173755       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173764        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269801        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269804        -1182.496    -0.333
   5   2p1/2 -1/2   1   6      -4.01505588        -6011.264     0.333
   5   2p3/2  1/2  -2   2      -3.98269807         1182.502     0.333
   5   2p1/2  1/2   1   2      -4.01505585         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269811         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000182     -1761353.557    -0.992
   6   1s1/2  1/2  -1   1    -355.65000162      1761353.558     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295587      -154128.601    -0.999
   6   2s1/2  1/2  -1   1     -38.16295563       154128.602     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555919       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555910        -8615.279    -0.333
   6   2p1/2 -1/2   1   5     -31.71854696       -45066.947     0.332
   6   2p3/2  1/2  -2   7     -31.29555901         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71854705        45066.956    -0.332
   6   2p3/2  3/2  -2   1     -31.29555892        25845.823     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335180       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335093        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934282        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934248         -991.863    -0.333
   6   3p1/2 -1/2   1   5      -1.70762477        -5202.734     0.333
   6   3p3/2  1/2  -2   2      -1.65934215          991.828     0.333
   6   3p1/2  1/2   1   2      -1.70762510         5202.768    -0.333
   6   3p3/2  3/2  -2   2      -1.65934182         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756802     -2023733.666    -0.991
   7   1s1/2  1/2  -1   1    -392.05756791      2023733.666     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356904      -180158.122    -0.998
   7   2s1/2  1/2  -1   2     -43.01357416       180158.093     0.998
                                                     -0.029     0.000

   7   2p3/2 -3/2  -2   9     -35.61755099       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.923    -0.333
   7   2p1/2 -1/2   1   5     -36.13784281       -53013.291     0.332
   7   2p3/2  1/2  -2   6     -35.61755364        10092.053     0.333
   7   2p1/2  1/2   1   2     -36.13784152        53013.166    -0.332
   7   2p3/2  3/2  -2   2     -35.61755497        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583088       -25417.393    -1.000
   7   3s1/2  1/2  -1   3      -3.95584398        25417.403     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684151        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684575        -1201.921    -0.333
   7   3p1/2 -1/2   1   5      -2.09842608        -6334.507     0.333
   7   3p3/2  1/2  -2   3      -2.03684999         1202.339     0.333
   7   3p1/2  1/2   1   3      -2.09842182         6334.086    -0.333
   7   3p3/2  3/2  -2   3      -2.03685422         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149289     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22149345      2312162.589     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06575639      -209110.764    -0.998
   8   2s1/2  1/2  -1   3     -48.06586847       209110.140     0.998
                                                     -0.624     0.000

   8   2p3/2 -3/2  -2   9     -40.12046805       -35186.921    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049731       -11727.594    -0.333
   8   2p1/2 -1/2   1   5     -40.75412605       -61884.999     0.332
   8   2p3/2  1/2  -2   3     -40.12052658        11730.319     0.333
   8   2p1/2  1/2   1   3     -40.75409743        61882.380    -0.331
   8   2p3/2  3/2  -2   2     -40.12055584        35186.816     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353393       -29954.591    -1.000
   8   3s1/2  1/2  -1   3      -4.50379673        29954.862     1.000
                                                      0.271    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576918        -4288.372    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585413        -1425.474    -0.336
   8   3p1/2 -1/2   1   5      -2.47273504        -7573.088     0.336
   8   3p3/2  1/2  -2   3      -2.39593926         1433.500     0.330
   8   3p1/2  1/2   1   3      -2.47264952         7565.001    -0.330
   8   3p3/2  3/2  -2   3      -2.39602459         4288.433     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.370
                                      (S)            -0.371
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295735
                  INT       -0.0341295735     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000031803
                  INT       -0.0000031803     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001200
                  INT        0.0000001200     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119176526
                  INT       -0.0119176526     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000323152
                  INT       -0.0000323152     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014323
                  INT       -0.0000014323     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771733
                  INT        0.0100771733     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000749938
                  INT       -0.0000749938     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012983
                  INT        0.0000012983     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370744
                  INT        0.0164370744     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000633773
                  INT       -0.0000633773     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002248
                  INT       -0.0000002248     RAT   1.0000000003
 IT   5  charge   DNS       -0.0338885030
                  INT       -0.0338885030     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000056140
                  INT       -0.0000056140     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000293
                  INT        0.0000000293     RAT   0.9999999988
 IT   6  charge   DNS       -0.0561977052
                  INT       -0.0561977052     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000182046
                  INT       -0.0000182046     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001085
                  INT        0.0000001085     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559626924
                  INT       -0.0559626924     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000047380
                  INT       -0.0000047380     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000017656
                  INT       -0.0000017656     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413132
                  INT       -0.0452413132     RAT   1.0000000000
 IT   8  spin     DNS        0.0000981287
                  INT        0.0000981287     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000101683
                  INT       -0.0000101683     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000498
 <SCF>:     TOTDOSEF    27.2891424599  TOTDOSEFX   27.2891424599

 <CHRDNS>:  TOTNOS       9.0000000498  DQ           0.0000000498
 <CHRDNS>:  TOTDOS      27.2891424599  TOTDOSX     27.2891424599


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086935


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0146  -0.0003   0.00081 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0144  -0.0003   0.00080 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0040  -0.0009   0.00018  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0036  -0.0010   0.00018  0.00001    -0.09 v+c    0.00
 E_band         2.88150034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0013  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0098   0.0002  -0.00036 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0103   0.0002  -0.00037 -0.00001     0.01 v+c   -0.01
 E_band         2.79585599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.37
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0191   0.0038   0.00105 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0197   0.0039   0.00104 -0.00006     0.17 v+c   -0.20
 E_band         3.44867843 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956313 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339021762609     
 <SCF>:   QEL    21.894359251460504     
 <SCF>:   QEL    22.985998712038064     
 <SCF>:   QEL    24.062957398919298     
 <SCF>:   QEL    13.017554932656408     
 <SCF>:   QEL    21.942435707673901     
 <SCF>:   QEL    23.032462018620357     
 <SCF>:   QEL    24.112572771772211     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.1108D-06     B =  1.9314D-06
     rms-error for type  2:  V =  1.2103D-06     B =  3.2118D-06
     rms-error for type  3:  V =  2.2125D-06     B =  8.3622D-06
     rms-error for type  4:  V =  1.1468D-06     B =  5.4261D-06
     rms-error for type  5:  V =  4.8530D-06     B =  2.4168D-06
     rms-error for type  6:  V =  1.6941D-06     B =  2.9932D-06
     rms-error for type  7:  V =  5.7186D-06     B =  6.6388D-06
     rms-error for type  8:  V =  1.3044D-05     B =  9.5709D-06
     iter. 207     average:  V =  1.3044D-05     B =  9.5709D-06

     execution time for last iteration        13.584 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 207 ERR 0.130E-04 0.957E-05 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616348     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736300
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650002     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057568     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221495     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065813     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754113
          Cr     8  24   2  p  3/2     -40.120513     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633709      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633681       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048050       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048021        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122049        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122037        -1181.225    -0.333
   1   2p1/2 -1/2   1   6      -3.99354027        -6004.788     0.333
   1   2p3/2  1/2  -2   2      -3.96122026         1181.204     0.333
   1   2p1/2  1/2   1   2      -3.99354038         6004.809    -0.333
   1   2p3/2  3/2  -2   2      -3.96122015         3543.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1: -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634806     -1761355.706    -0.992
   2   1s1/2  1/2  -1   1    -355.61634791      1761355.707     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670489      -154130.081    -0.999
   2   2s1/2  1/2  -1   2     -38.12669990       154130.108     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958116       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957982        -8615.578    -0.333
   2   2p1/2 -1/2   1   5     -31.68258048       -45068.145     0.332
   2   2p3/2  1/2  -2   2     -31.25957849         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.277    -0.332
   2   2p3/2  3/2  -2   2     -31.25957715        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466892       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465432        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290216        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289735         -988.794    -0.333
   2   3p1/2 -1/2   1   5      -1.68097261        -5185.622     0.333
   2   3p3/2  1/2  -2   3      -1.63289254          988.294     0.334
   2   3p1/2  1/2   1   3      -1.68097743         5186.123    -0.333
   2   3p3/2  3/2  -2   3      -1.63288772         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700868     -2023733.258    -0.991
   3   1s1/2  1/2  -1   1    -392.02700850      2023733.262     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232311      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98229915       180158.086     0.998
                                                      0.132    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639341       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638711       -10092.349    -0.333
   3   2p1/2 -1/2   1   5     -36.10667364       -53013.229     0.332
   3   2p3/2  1/2  -2   2     -35.58638082        10091.734     0.333
   3   2p1/2  1/2   1   2     -36.10667981        53013.821    -0.332
   3   2p3/2  3/2  -2   2     -35.58637452        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951349       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945113        25385.609     1.000
                                                     -0.041     0.000

   3   3p3/2 -3/2  -2  14      -2.01205918        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203882        -1200.546    -0.332
   3   3p1/2 -1/2   1   5      -2.07343441        -6320.075     0.332
   3   3p3/2  1/2  -2   3      -2.01201848         1198.536     0.334
   3   3p1/2  1/2   1   3      -2.07345482         6322.095    -0.334
   3   3p3/2  3/2  -2   3      -2.01199814         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253692     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253652      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811940      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04807952       209108.922     0.998
                                                      0.221    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272483       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271440       -11729.300    -0.333
   4   2p1/2 -1/2   1   5     -40.73629494       -61882.473     0.332
   4   2p3/2  1/2  -2   3     -40.10270396        11728.329     0.333
   4   2p1/2  1/2   1   2     -40.73630515        61883.407    -0.332
   4   2p3/2  3/2  -2   2     -40.10269353        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782351       -29938.829    -1.000
   4   3s1/2  1/2  -1   3      -4.48772980        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088925        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085885        -1429.470    -0.332
   4   3p1/2 -1/2   1   5      -2.45752886        -7560.369     0.332
   4   3p3/2  1/2  -2   3      -2.38082848         1426.606     0.334
   4   3p1/2  1/2   1   3      -2.45755938         7563.255    -0.334
   4   3p3/2  3/2  -2   3      -2.38079813         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.133
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524703      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524717       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173763       -23352.227    -1.000
   5   2s1/2  1/2  -1   2      -6.77173771        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269809        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269812        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505595        -6011.263     0.333
   5   2p3/2  1/2  -2   2      -3.98269815         1182.502     0.333
   5   2p1/2  1/2   1   2      -4.01505592         6011.258    -0.333
   5   2p3/2  3/2  -2   1      -3.98269818         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000160     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000140      1761353.557     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295581      -154128.601    -0.999
   6   2s1/2  1/2  -1   1     -38.16295555       154128.601     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555912       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555902        -8615.279    -0.333
   6   2p1/2 -1/2   1   5     -31.71854687       -45066.947     0.332
   6   2p3/2  1/2  -2   7     -31.29555892         8615.269     0.333
   6   2p1/2  1/2   1   2     -31.71854697        45066.957    -0.332
   6   2p3/2  3/2  -2   1     -31.29555883        25845.823     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335184       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335090        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934286        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934250         -991.864    -0.333
   6   3p1/2 -1/2   1   5      -1.70762476        -5202.733     0.333
   6   3p3/2  1/2  -2   2      -1.65934215          991.827     0.333
   6   3p1/2  1/2   1   2      -1.70762511         5202.769    -0.333
   6   3p3/2  3/2  -2   2      -1.65934179         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756776     -2023733.666    -0.991
   7   1s1/2  1/2  -1   1    -392.05756765      2023733.666     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356887      -180158.122    -0.998
   7   2s1/2  1/2  -1   2     -43.01357415       180158.092     0.998
                                                     -0.030     0.000

   7   2p3/2 -3/2  -2   9     -35.61755082       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755218       -10091.921    -0.333
   7   2p1/2 -1/2   1   5     -36.13784272       -53013.292     0.332
   7   2p3/2  1/2  -2   6     -35.61755355        10092.055     0.333
   7   2p1/2  1/2   1   2     -36.13784138        53013.164    -0.332
   7   2p3/2  3/2  -2   2     -35.61755492        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583069       -25417.392    -1.000
   7   3s1/2  1/2  -1   3      -3.95584419        25417.403     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684132        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684569        -1201.914    -0.333
   7   3p1/2 -1/2   1   5      -2.09842615        -6334.513     0.333
   7   3p3/2  1/2  -2   3      -2.03685006         1202.346     0.333
   7   3p1/2  1/2   1   3      -2.09842177         6334.079    -0.333
   7   3p3/2  3/2  -2   3      -2.03685443         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149449     -2312162.608    -0.990
   8   1s1/2  1/2  -1   1    -430.22149505      2312162.590     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06575688      -209110.767    -0.998
   8   2s1/2  1/2  -1   3     -48.06586934       209110.141     0.998
                                                     -0.626     0.000

   8   2p3/2 -3/2  -2   9     -40.12046868       -35186.922    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049804       -11727.589    -0.333
   8   2p1/2 -1/2   1   5     -40.75412689       -61885.004     0.332
   8   2p3/2  1/2  -2   3     -40.12052741        11730.324     0.333
   8   2p1/2  1/2   1   3     -40.75409818        61882.377    -0.331
   8   2p3/2  3/2  -2   2     -40.12055678        35186.816     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353354       -29954.591    -1.000
   8   3s1/2  1/2  -1   3      -4.50379724        29954.863     1.000
                                                      0.272    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576880        -4288.372    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585403        -1425.461    -0.336
   8   3p1/2 -1/2   1   5      -2.47273524        -7573.102     0.336
   8   3p3/2  1/2  -2   3      -2.39593946         1433.514     0.330
   8   3p1/2  1/2   1   3      -2.47264943         7564.987    -0.330
   8   3p3/2  3/2  -2   3      -2.39602507         4288.433     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.371
                                      (S)            -0.373
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295759
                  INT       -0.0341295759     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032041
                  INT       -0.0000032041     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001207
                  INT        0.0000001207     RAT   0.9999999999
 IT   2  charge   DNS       -0.0119176436
                  INT       -0.0119176436     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000323882
                  INT       -0.0000323882     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014429
                  INT       -0.0000014429     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771735
                  INT        0.0100771735     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000751611
                  INT       -0.0000751611     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012960
                  INT        0.0000012960     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370694
                  INT        0.0164370694     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000636076
                  INT       -0.0000636076     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002281
                  INT       -0.0000002281     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885045
                  INT       -0.0338885045     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000056366
                  INT       -0.0000056366     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000294
                  INT        0.0000000294     RAT   1.0000000020
 IT   6  charge   DNS       -0.0561977101
                  INT       -0.0561977101     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000183053
                  INT       -0.0000183053     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001077
                  INT        0.0000001077     RAT   0.9999999997
 IT   7  charge   DNS       -0.0559626947
                  INT       -0.0559626947     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000048047
                  INT       -0.0000048047     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000017775
                  INT       -0.0000017775     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413290
                  INT       -0.0452413290     RAT   1.0000000000
 IT   8  spin     DNS        0.0000982839
                  INT        0.0000982839     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000102045
                  INT       -0.0000102045     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002052
 <SCF>:     TOTDOSEF    27.2891425890  TOTDOSEFX   27.2891425890

 <CHRDNS>:  TOTNOS       9.0000002052  DQ           0.0000002052
 <CHRDNS>:  TOTDOS      27.2891425890  TOTDOSX     27.2891425890


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000021 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0146  -0.0003   0.00081 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0145  -0.0003   0.00080 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.1337   0.7211    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0040  -0.0009   0.00018  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0037  -0.0010   0.00018  0.00001    -0.09 v+c    0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0098   0.0002  -0.00036 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0103   0.0002  -0.00037 -0.00001     0.01 v+c   -0.01
 E_band         2.79585612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.37
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0192   0.0038   0.00105 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0197   0.0039   0.00105 -0.00006     0.17 v+c   -0.20
 E_band         3.44867821 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956307 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339116324949     
 <SCF>:   QEL    21.894359271770110     
 <SCF>:   QEL    22.985998811903965     
 <SCF>:   QEL    24.062957128422614     
 <SCF>:   QEL    13.017555064752552     
 <SCF>:   QEL    21.942435720787305     
 <SCF>:   QEL    23.032462332053004     
 <SCF>:   QEL    24.112572353641784     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.1220D-07     B =  1.6803D-06
     rms-error for type  2:  V =  1.4391D-06     B =  3.0610D-06
     rms-error for type  3:  V =  3.3118D-06     B =  7.5214D-06
     rms-error for type  4:  V =  2.4162D-06     B =  5.1920D-06
     rms-error for type  5:  V =  2.8497D-06     B =  2.1620D-06
     rms-error for type  6:  V =  1.5326D-06     B =  2.8185D-06
     rms-error for type  7:  V =  1.6774D-06     B =  6.2699D-06
     rms-error for type  8:  V =  7.2264D-06     B =  9.7085D-06
     iter. 208     average:  V =  7.2264D-06     B =  9.7085D-06

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 208 ERR 0.723E-05 0.971E-05 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027007     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736299
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650003     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057569     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221489     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065811     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754110
          Cr     8  24   2  p  3/2     -40.120510     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633670      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633640       345271.214     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048059       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048026        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122057        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122045        -1181.226    -0.333
   1   2p1/2 -1/2   1   6      -3.99354032        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122032         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354045         6004.810    -0.333
   1   2p3/2  3/2  -2   2      -3.96122019         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634695     -1761355.705    -0.992
   2   1s1/2  1/2  -1   1    -355.61634679      1761355.706     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670452      -154130.079    -0.999
   2   2s1/2  1/2  -1   2     -38.12669940       154130.107     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958070       -25846.526    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957933        -8615.580    -0.333
   2   2p1/2 -1/2   1   5     -31.68257995       -45068.143     0.332
   2   2p3/2  1/2  -2   2     -31.25957796         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.68258129        45068.278    -0.332
   2   2p3/2  3/2  -2   2     -31.25957659        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466913       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465414        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290237        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289743         -988.800    -0.333
   2   3p1/2 -1/2   1   5      -1.68097256        -5185.615     0.333
   2   3p3/2  1/2  -2   3      -1.63289249          988.287     0.334
   2   3p1/2  1/2   1   3      -1.68097751         5186.129    -0.333
   2   3p3/2  3/2  -2   3      -1.63288756         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700744     -2023733.257    -0.991
   3   1s1/2  1/2  -1   1    -392.02700725      2023733.260     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232224      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98229898       180158.083     0.998
                                                      0.128    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639254       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638642       -10092.340    -0.333
   3   2p1/2 -1/2   1   5     -36.10667312       -53013.237     0.332
   3   2p3/2  1/2  -2   2     -35.58638031        10091.743     0.333
   3   2p1/2  1/2   1   2     -36.10667911        53013.812    -0.332
   3   2p3/2  3/2  -2   2     -35.58637419        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951259       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945205        25385.610     1.000
                                                     -0.040     0.000

   3   3p3/2 -3/2  -2  14      -2.01205830        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203854        -1200.517    -0.332
   3   3p1/2 -1/2   1   5      -2.07343472        -6320.105     0.332
   3   3p3/2  1/2  -2   3      -2.01201878         1198.565     0.334
   3   3p1/2  1/2   1   3      -2.07345453         6322.065    -0.334
   3   3p3/2  3/2  -2   3      -2.01199905         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253594     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253556      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811889      -209108.699    -0.998
   4   2s1/2  1/2  -1   2     -48.04807890       209108.921     0.998
                                                      0.222    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272424       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271378       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73629429       -61882.471     0.332
   4   2p3/2  1/2  -2   3     -40.10270332        11728.327     0.333
   4   2p1/2  1/2   1   2     -40.73630452        61883.408    -0.332
   4   2p3/2  3/2  -2   2     -40.10269285        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782377       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48772966        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088951        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085897        -1429.477    -0.332
   4   3p1/2 -1/2   1   5      -2.45752884        -7560.363     0.332
   4   3p3/2  1/2  -2   3      -2.38082846         1426.600     0.334
   4   3p1/2  1/2   1   3      -2.45755950         7563.261    -0.334
   4   3p3/2  3/2  -2   3      -2.38079797         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524660      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524672       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173767       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173773        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269813        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269815        -1182.497    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.263     0.333
   5   2p3/2  1/2  -2   2      -3.98269817         1182.501     0.333
   5   2p1/2  1/2   1   2      -4.01505596         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269819         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000287     -1761353.558    -0.992
   6   1s1/2  1/2  -1   1    -355.65000267      1761353.559     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295609      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16295576       154128.603     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555950       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555938        -8615.281    -0.333
   6   2p1/2 -1/2   1   5     -31.71854722       -45066.946     0.332
   6   2p3/2  1/2  -2   7     -31.29555926         8615.269     0.333
   6   2p1/2  1/2   1   2     -31.71854733        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555915        25845.824     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335196       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335081        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934298        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.868    -0.333
   6   3p1/2 -1/2   1   5      -1.70762475        -5202.729     0.333
   6   3p3/2  1/2  -2   2      -1.65934213          991.824     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.773    -0.333
   6   3p3/2  3/2  -2   2      -1.65934171         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756909     -2023733.667    -0.991
   7   1s1/2  1/2  -1   1    -392.05756898      2023733.667     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356886      -180158.125    -0.998
   7   2s1/2  1/2  -1   2     -43.01357471       180158.092     0.998
                                                     -0.033     0.000

   7   2p3/2 -3/2  -2   9     -35.61755099       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755250       -10091.914    -0.333
   7   2p1/2 -1/2   1   5     -36.13784319       -53013.300     0.332
   7   2p3/2  1/2  -2   6     -35.61755402        10092.062     0.333
   7   2p1/2  1/2   1   2     -36.13784171        53013.158    -0.332
   7   2p3/2  3/2  -2   2     -35.61755553        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582997       -25417.392    -1.000
   7   3s1/2  1/2  -1   3      -3.95584493        25417.403     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684063        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684547        -1201.891    -0.333
   7   3p1/2 -1/2   1   5      -2.09842641        -6334.537     0.333
   7   3p3/2  1/2  -2   3      -2.03685032         1202.369     0.333
   7   3p1/2  1/2   1   3      -2.09842155         6334.056    -0.333
   7   3p3/2  3/2  -2   3      -2.03685516         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.021
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148825     -2312162.603    -0.990
   8   1s1/2  1/2  -1   1    -430.22148883      2312162.584     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575383      -209110.762    -0.998
   8   2s1/2  1/2  -1   3     -48.06586751       209110.129     0.998
                                                     -0.633     0.000

   8   2p3/2 -3/2  -2   9     -40.12046531       -35186.921    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049499       -11727.574    -0.333
   8   2p1/2 -1/2   1   5     -40.75412412       -61885.015     0.332
   8   2p3/2  1/2  -2   3     -40.12052468        11730.338     0.333
   8   2p1/2  1/2   1   3     -40.75409509        61882.359    -0.331
   8   2p3/2  3/2  -2   2     -40.12055437        35186.814     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353220       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50379865        29954.864     1.000
                                                      0.275    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576747        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585359        -1425.419    -0.336
   8   3p1/2 -1/2   1   5      -2.47273569        -7573.143     0.336
   8   3p3/2  1/2  -2   3      -2.39593990         1433.556     0.330
   8   3p1/2  1/2   1   3      -2.47264898         7564.944    -0.330
   8   3p3/2  3/2  -2   3      -2.39602640         4288.433     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.374
                                      (S)            -0.376
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295763
                  INT       -0.0341295763     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032808
                  INT       -0.0000032808     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001227
                  INT        0.0000001227     RAT   1.0000000003
 IT   2  charge   DNS       -0.0119176426
                  INT       -0.0119176426     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000325838
                  INT       -0.0000325838     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014786
                  INT       -0.0000014786     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771811
                  INT        0.0100771811     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000755983
                  INT       -0.0000755983     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012840
                  INT        0.0000012840     RAT   1.0000000001
 IT   4  charge   DNS        0.0164370759
                  INT        0.0164370759     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000642956
                  INT       -0.0000642956     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002400
                  INT       -0.0000002400     RAT   1.0000000002
 IT   5  charge   DNS       -0.0338885045
                  INT       -0.0338885045     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000057050
                  INT       -0.0000057050     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000298
                  INT        0.0000000298     RAT   1.0000000018
 IT   6  charge   DNS       -0.0561977112
                  INT       -0.0561977112     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000186304
                  INT       -0.0000186304     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001041
                  INT        0.0000001041     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626988
                  INT       -0.0559626988     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000050403
                  INT       -0.0000050403     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018170
                  INT       -0.0000018170     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413401
                  INT       -0.0452413401     RAT   1.0000000000
 IT   8  spin     DNS        0.0000986282
                  INT        0.0000986282     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000103145
                  INT       -0.0000103145     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002177
 <SCF>:     TOTDOSEF    27.2891453316  TOTDOSEFX   27.2891453316

 <CHRDNS>:  TOTNOS       9.0000002177  DQ           0.0000002177
 <CHRDNS>:  TOTDOS      27.2891453316  TOTDOSX     27.2891453316


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000022 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086933


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0148  -0.0003   0.00081 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0147  -0.0003   0.00081 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0042  -0.0009   0.00020  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0039  -0.0010   0.00020  0.00001    -0.09 v+c    0.00
 E_band         2.88150034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0099   0.0003  -0.00037 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0104   0.0002  -0.00037 -0.00001     0.01 v+c   -0.01
 E_band         2.79585600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.38
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0193   0.0038   0.00106 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0199   0.0039   0.00105 -0.00006     0.17 v+c   -0.20
 E_band         3.44867793 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956305 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339186586198     
 <SCF>:   QEL    21.894359233456406     
 <SCF>:   QEL    22.985998711511638     
 <SCF>:   QEL    24.062957647296571     
 <SCF>:   QEL    13.017555201905207     
 <SCF>:   QEL    21.942435803706971     
 <SCF>:   QEL    23.032462214302164     
 <SCF>:   QEL    24.112571650816538     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.4733D-06     B =  5.4299D-07
     rms-error for type  2:  V =  1.4091D-06     B =  2.6371D-06
     rms-error for type  3:  V =  7.1833D-07     B =  4.3187D-06
     rms-error for type  4:  V =  1.7454D-06     B =  3.5419D-06
     rms-error for type  5:  V =  1.8986D-06     B =  5.7090D-07
     rms-error for type  6:  V =  1.3429D-06     B =  2.1100D-06
     rms-error for type  7:  V =  1.3628D-06     B =  5.1068D-06
     rms-error for type  8:  V =  2.6100D-06     B =  1.1043D-05
     iter. 209     average:  V =  2.6100D-06     B =  1.1043D-05

     execution time for last iteration        13.574 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 209 ERR 0.261E-05 0.110E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586383     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736299
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650003     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057569     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221489     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065811     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754110
          Cr     8  24   2  p  3/2     -40.120510     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633677      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633647       345271.214     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048061       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048029        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122060        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122047        -1181.227    -0.333
   1   2p1/2 -1/2   1   6      -3.99354035        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122035         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354048         6004.811    -0.333
   1   2p3/2  3/2  -2   2      -3.96122022         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634710     -1761355.705    -0.992
   2   1s1/2  1/2  -1   1    -355.61634694      1761355.706     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670459      -154130.080    -0.999
   2   2s1/2  1/2  -1   2     -38.12669945       154130.107     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958078       -25846.526    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957941        -8615.580    -0.333
   2   2p1/2 -1/2   1   5     -31.68258002       -45068.142     0.332
   2   2p3/2  1/2  -2   2     -31.25957803         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.68258136        45068.278    -0.332
   2   2p3/2  3/2  -2   2     -31.25957666        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466916       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465413        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290240        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289745         -988.801    -0.333
   2   3p1/2 -1/2   1   5      -1.68097256        -5185.614     0.333
   2   3p3/2  1/2  -2   3      -1.63289249          988.286     0.334
   2   3p1/2  1/2   1   3      -1.68097752         5186.130    -0.333
   2   3p3/2  3/2  -2   3      -1.63288754         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700761     -2023733.257    -0.991
   3   1s1/2  1/2  -1   1    -392.02700742      2023733.261     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232228      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98229908       180158.083     0.998
                                                      0.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639260       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638650       -10092.339    -0.333
   3   2p1/2 -1/2   1   5     -36.10667321       -53013.238     0.332
   3   2p3/2  1/2  -2   2     -35.58638040        10091.744     0.333
   3   2p1/2  1/2   1   2     -36.10667918        53013.811    -0.332
   3   2p3/2  3/2  -2   2     -35.58637430        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951252       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945214        25385.610     1.000
                                                     -0.040     0.000

   3   3p3/2 -3/2  -2  14      -2.01205822        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203851        -1200.514    -0.332
   3   3p1/2 -1/2   1   5      -2.07343475        -6320.107     0.332
   3   3p3/2  1/2  -2   3      -2.01201881         1198.568     0.334
   3   3p1/2  1/2   1   3      -2.07345450         6322.063    -0.334
   3   3p3/2  3/2  -2   3      -2.01199913         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253610     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253572      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811898      -209108.699    -0.998
   4   2s1/2  1/2  -1   2     -48.04807895       209108.922     0.998
                                                      0.222    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272434       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271387       -11729.302    -0.333
   4   2p1/2 -1/2   1   5     -40.73629437       -61882.471     0.332
   4   2p3/2  1/2  -2   3     -40.10270339        11728.327     0.333
   4   2p1/2  1/2   1   2     -40.73630461        61883.408    -0.332
   4   2p3/2  3/2  -2   2     -40.10269292        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782382       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48772960        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088956        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085899        -1429.479    -0.332
   4   3p1/2 -1/2   1   5      -2.45752883        -7560.361     0.332
   4   3p3/2  1/2  -2   3      -2.38082844         1426.598     0.334
   4   3p1/2  1/2   1   3      -2.45755951         7563.263    -0.334
   4   3p3/2  3/2  -2   3      -2.38079791         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524663      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524675       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173768       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173774        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269814        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269816        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269818         1182.501     0.333
   5   2p1/2  1/2   1   2      -4.01505596         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269820         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000274     -1761353.558    -0.992
   6   1s1/2  1/2  -1   1    -355.65000254      1761353.559     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295606      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16295571       154128.603     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555945       -25845.824    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555933        -8615.281    -0.333
   6   2p1/2 -1/2   1   5     -31.71854717       -45066.946     0.332
   6   2p3/2  1/2  -2   7     -31.29555921         8615.268     0.333
   6   2p1/2  1/2   1   2     -31.71854729        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555909        25845.824     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335197       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335079        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934299        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.868    -0.333
   6   3p1/2 -1/2   1   5      -1.70762474        -5202.729     0.333
   6   3p3/2  1/2  -2   2      -1.65934213          991.823     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.773    -0.333
   6   3p3/2  3/2  -2   2      -1.65934169         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756895     -2023733.667    -0.991
   7   1s1/2  1/2  -1   1    -392.05756884      2023733.667     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356879      -180158.125    -0.998
   7   2s1/2  1/2  -1   2     -43.01357470       180158.092     0.998
                                                     -0.033     0.000

   7   2p3/2 -3/2  -2   9     -35.61755091       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755244       -10091.914    -0.333
   7   2p1/2 -1/2   1   5     -36.13784315       -53013.301     0.332
   7   2p3/2  1/2  -2   2     -35.61755397        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.13784165        53013.157    -0.332
   7   2p3/2  3/2  -2   2     -35.61755550        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582990       -25417.392    -1.000
   7   3s1/2  1/2  -1   3      -3.95584501        25417.403     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684056        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684545        -1201.888    -0.333
   7   3p1/2 -1/2   1   5      -2.09842644        -6334.539     0.333
   7   3p3/2  1/2  -2   3      -2.03685035         1202.372     0.333
   7   3p1/2  1/2   1   3      -2.09842153         6334.053    -0.333
   7   3p3/2  3/2  -2   3      -2.03685524         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148902     -2312162.604    -0.990
   8   1s1/2  1/2  -1   1    -430.22148959      2312162.585     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575405      -209110.763    -0.998
   8   2s1/2  1/2  -1   3     -48.06586790       209110.130     0.998
                                                     -0.634     0.000

   8   2p3/2 -3/2  -2   9     -40.12046560       -35186.921    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049533       -11727.572    -0.333
   8   2p1/2 -1/2   1   5     -40.75412450       -61885.017     0.332
   8   2p3/2  1/2  -2   3     -40.12052506        11730.340     0.333
   8   2p1/2  1/2   1   3     -40.75409543        61882.358    -0.331
   8   2p3/2  3/2  -2   2     -40.12055479        35186.814     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353201       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50379886        29954.864     1.000
                                                      0.276    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576729        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585354        -1425.413    -0.336
   8   3p1/2 -1/2   1   5      -2.47273577        -7573.149     0.336
   8   3p3/2  1/2  -2   3      -2.39593997         1433.562     0.330
   8   3p1/2  1/2   1   3      -2.47264893         7564.938    -0.330
   8   3p3/2  3/2  -2   3      -2.39602661         4288.433     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.375
                                      (S)            -0.376
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295735
                  INT       -0.0341295735     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032906
                  INT       -0.0000032906     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001230
                  INT        0.0000001230     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176532
                  INT       -0.0119176532     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000326194
                  INT       -0.0000326194     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014829
                  INT       -0.0000014829     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771805
                  INT        0.0100771805     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000756805
                  INT       -0.0000756805     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012834
                  INT        0.0000012834     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370853
                  INT        0.0164370853     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000643986
                  INT       -0.0000643986     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002412
                  INT       -0.0000002412     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885029
                  INT       -0.0338885029     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000057150
                  INT       -0.0000057150     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000298
                  INT        0.0000000298     RAT   1.0000000003
 IT   6  charge   DNS       -0.0561977046
                  INT       -0.0561977046     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000186727
                  INT       -0.0000186727     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001038
                  INT        0.0000001038     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626850
                  INT       -0.0559626850     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000050658
                  INT       -0.0000050658     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018220
                  INT       -0.0000018220     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413259
                  INT       -0.0452413259     RAT   1.0000000000
 IT   8  spin     DNS        0.0000987120
                  INT        0.0000987120     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000103306
                  INT       -0.0000103306     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000048
 <SCF>:     TOTDOSEF    27.2891486960  TOTDOSEFX   27.2891486960

 <CHRDNS>:  TOTNOS       9.0000000048  DQ           0.0000000048
 <CHRDNS>:  TOTDOS      27.2891486960  TOTDOSX     27.2891486960


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000000 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086933


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0148  -0.0003   0.00081 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0147  -0.0003   0.00081 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0043  -0.0009   0.00020  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0039  -0.0010   0.00020  0.00001    -0.09 v+c    0.00
 E_band         2.88150031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0099   0.0003  -0.00037 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0104   0.0002  -0.00038 -0.00001     0.01 v+c   -0.02
 E_band         2.79585609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.38
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0194   0.0038   0.00106 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0199   0.0039   0.00105 -0.00006     0.17 v+c   -0.20
 E_band         3.44867794 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956305 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339211611638     
 <SCF>:   QEL    21.894359272959285     
 <SCF>:   QEL    22.985998653221511     
 <SCF>:   QEL    24.062957514012091     
 <SCF>:   QEL    13.017555205250071     
 <SCF>:   QEL    21.942435774360856     
 <SCF>:   QEL    23.032462380279068     
 <SCF>:   QEL    24.112571642815702     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.5604D-06     B =  5.3436D-07
     rms-error for type  2:  V =  8.0622D-07     B =  2.5784D-06
     rms-error for type  3:  V =  8.0841D-07     B =  4.0098D-06
     rms-error for type  4:  V =  7.1523D-07     B =  3.5151D-06
     rms-error for type  5:  V =  1.6319D-06     B =  5.1079D-07
     rms-error for type  6:  V =  6.5558D-07     B =  2.0499D-06
     rms-error for type  7:  V =  5.3323D-07     B =  4.9599D-06
     rms-error for type  8:  V =  3.0159D-06     B =  1.1074D-05
     iter. 210     average:  V =  3.0159D-06     B =  1.1074D-05

     execution time for last iteration        13.407 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 210 ERR 0.302E-05 0.111E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106676
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736300
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650002     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057569     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221491     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065812     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754111
          Cr     8  24   2  p  3/2     -40.120511     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633687      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633657       345271.214     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048062       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048030        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122062        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122049        -1181.227    -0.333
   1   2p1/2 -1/2   1   6      -3.99354037        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122036         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354049         6004.811    -0.333
   1   2p3/2  3/2  -2   2      -3.96122023         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634736     -1761355.705    -0.992
   2   1s1/2  1/2  -1   1    -355.61634721      1761355.706     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670469      -154130.080    -0.999
   2   2s1/2  1/2  -1   2     -38.12669955       154130.107     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958090       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957952        -8615.580    -0.333
   2   2p1/2 -1/2   1   5     -31.68258013       -45068.142     0.332
   2   2p3/2  1/2  -2   2     -31.25957815         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.68258148        45068.279    -0.332
   2   2p3/2  3/2  -2   2     -31.25957677        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466917       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465412        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290241        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289745         -988.801    -0.333
   2   3p1/2 -1/2   1   5      -1.68097256        -5185.614     0.333
   2   3p3/2  1/2  -2   3      -1.63289249          988.286     0.334
   2   3p1/2  1/2   1   3      -1.68097753         5186.130    -0.333
   2   3p3/2  3/2  -2   3      -1.63288753         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700791     -2023733.257    -0.991
   3   1s1/2  1/2  -1   1    -392.02700771      2023733.261     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232240      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.98229920       180158.083     0.998
                                                      0.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639273       -30276.113    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638664       -10092.339    -0.333
   3   2p1/2 -1/2   1   5     -36.10667335       -53013.238     0.332
   3   2p3/2  1/2  -2   2     -35.58638054        10091.744     0.333
   3   2p1/2  1/2   1   2     -36.10667933        53013.811    -0.332
   3   2p3/2  3/2  -2   2     -35.58637444        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951251       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945215        25385.610     1.000
                                                     -0.040     0.000

   3   3p3/2 -3/2  -2  14      -2.01205822        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203851        -1200.514    -0.332
   3   3p1/2 -1/2   1   5      -2.07343475        -6320.108     0.332
   3   3p3/2  1/2  -2   3      -2.01201882         1198.568     0.334
   3   3p1/2  1/2   1   3      -2.07345450         6322.062    -0.334
   3   3p3/2  3/2  -2   3      -2.01199914         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253637     -2312159.030    -0.990
   4   1s1/2  1/2  -1   1    -430.20253599      2312159.037     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811915      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807906       209108.922     0.998
                                                      0.222    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272452       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271403       -11729.303    -0.333
   4   2p1/2 -1/2   1   5     -40.73629452       -61882.470     0.332
   4   2p3/2  1/2  -2   3     -40.10270354        11728.326     0.333
   4   2p1/2  1/2   1   2     -40.73630478        61883.409    -0.332
   4   2p3/2  3/2  -2   2     -40.10269305        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782388       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48772955        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088962        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085901        -1429.480    -0.332
   4   3p1/2 -1/2   1   5      -2.45752881        -7560.359     0.332
   4   3p3/2  1/2  -2   3      -2.38082842         1426.596     0.334
   4   3p1/2  1/2   1   3      -2.45755953         7563.265    -0.334
   4   3p3/2  3/2  -2   3      -2.38079786         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524670      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524682       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173768       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173774        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269814        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269816        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.263     0.333
   5   2p3/2  1/2  -2   2      -3.98269818         1182.501     0.333
   5   2p1/2  1/2   1   2      -4.01505597         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269820         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000248     -1761353.557    -0.992
   6   1s1/2  1/2  -1   1    -355.65000228      1761353.558     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295600      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16295565       154128.603     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555937       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555925        -8615.281    -0.333
   6   2p1/2 -1/2   1   5     -31.71854708       -45066.946     0.332
   6   2p3/2  1/2  -2   7     -31.29555913         8615.268     0.333
   6   2p1/2  1/2   1   2     -31.71854720        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555901        25845.824     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335197       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335078        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934300        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.868    -0.333
   6   3p1/2 -1/2   1   5      -1.70762473        -5202.729     0.333
   6   3p3/2  1/2  -2   2      -1.65934212          991.823     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.774    -0.333
   6   3p3/2  3/2  -2   2      -1.65934168         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756866     -2023733.667    -0.991
   7   1s1/2  1/2  -1   1    -392.05756855      2023733.667     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356869      -180158.125    -0.998
   7   2s1/2  1/2  -1   2     -43.01357462       180158.092     0.998
                                                     -0.033     0.000

   7   2p3/2 -3/2  -2   9     -35.61755080       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755233       -10091.913    -0.333
   7   2p1/2 -1/2   1   5     -36.13784304       -53013.301     0.332
   7   2p3/2  1/2  -2   2     -35.61755387        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.13784154        53013.157    -0.332
   7   2p3/2  3/2  -2   2     -35.61755540        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582986       -25417.392    -1.000
   7   3s1/2  1/2  -1   3      -3.95584503        25417.403     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684052        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684543        -1201.887    -0.333
   7   3p1/2 -1/2   1   5      -2.09842644        -6334.540     0.333
   7   3p3/2  1/2  -2   3      -2.03685034         1202.373     0.333
   7   3p1/2  1/2   1   3      -2.09842151         6334.052    -0.333
   7   3p3/2  3/2  -2   3      -2.03685526         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149041     -2312162.605    -0.990
   8   1s1/2  1/2  -1   1    -430.22149099      2312162.586     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575454      -209110.765    -0.998
   8   2s1/2  1/2  -1   3     -48.06586850       209110.131     0.998
                                                     -0.634     0.000

   8   2p3/2 -3/2  -2   9     -40.12046620       -35186.921    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049596       -11727.571    -0.333
   8   2p1/2 -1/2   1   5     -40.75412517       -61885.019     0.332
   8   2p3/2  1/2  -2   3     -40.12052572        11730.342     0.333
   8   2p1/2  1/2   1   3     -40.75409607        61882.357    -0.331
   8   2p3/2  3/2  -2   2     -40.12055548        35186.814     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353189       -29954.589    -1.000
   8   3s1/2  1/2  -1   3      -4.50379900        29954.865     1.000
                                                      0.276    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576718        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585351        -1425.409    -0.336
   8   3p1/2 -1/2   1   5      -2.47273582        -7573.153     0.336
   8   3p3/2  1/2  -2   3      -2.39594003         1433.566     0.330
   8   3p1/2  1/2   1   3      -2.47264890         7564.934    -0.330
   8   3p3/2  3/2  -2   3      -2.39602674         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.375
                                      (S)            -0.377
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295728
                  INT       -0.0341295728     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032958
                  INT       -0.0000032958     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001231
                  INT        0.0000001231     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176555
                  INT       -0.0119176555     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000326478
                  INT       -0.0000326478     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014850
                  INT       -0.0000014850     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771834
                  INT        0.0100771834     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000757477
                  INT       -0.0000757477     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012840
                  INT        0.0000012840     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370896
                  INT        0.0164370896     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000644669
                  INT       -0.0000644669     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002417
                  INT       -0.0000002417     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885024
                  INT       -0.0338885024     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000057215
                  INT       -0.0000057215     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000299
                  INT        0.0000000299     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561977024
                  INT       -0.0561977024     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000186960
                  INT       -0.0000186960     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001039
                  INT        0.0000001039     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559626833
                  INT       -0.0559626833     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000050755
                  INT       -0.0000050755     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018245
                  INT       -0.0000018245     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413258
                  INT       -0.0452413258     RAT   1.0000000000
 IT   8  spin     DNS        0.0000987919
                  INT        0.0000987919     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000103411
                  INT       -0.0000103411     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999476
 <SCF>:     TOTDOSEF    27.2891485391  TOTDOSEFX   27.2891485391

 <CHRDNS>:  TOTNOS       8.9999999476  DQ          -0.0000000524
 <CHRDNS>:  TOTDOS      27.2891485391  TOTDOSX     27.2891485391


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000005 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0148  -0.0003   0.00081 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0147  -0.0003   0.00081 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0043  -0.0009   0.00020  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0039  -0.0010   0.00020  0.00001    -0.09 v+c    0.00
 E_band         2.88150034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0099   0.0003  -0.00037 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0104   0.0002  -0.00038 -0.00001     0.01 v+c   -0.02
 E_band         2.79585605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.38
  p    1.6030   0.8217    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0194   0.0038   0.00106 -0.00006    -0.04 cor   -0.38
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0199   0.0039   0.00105 -0.00006     0.17 v+c   -0.20
 E_band         3.44867791 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339217800273     
 <SCF>:   QEL    21.894359270781013     
 <SCF>:   QEL    22.985998699972882     
 <SCF>:   QEL    24.062957564060248     
 <SCF>:   QEL    13.017555191817344     
 <SCF>:   QEL    21.942435789097207     
 <SCF>:   QEL    23.032462302727968     
 <SCF>:   QEL    24.112571602104342     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.2958D-06     B =  5.2684D-07
     rms-error for type  2:  V =  9.0205D-07     B =  2.5455D-06
     rms-error for type  3:  V =  6.3743D-07     B =  3.9266D-06
     rms-error for type  4:  V =  9.1511D-07     B =  3.6190D-06
     rms-error for type  5:  V =  1.5471D-06     B =  5.8179D-07
     rms-error for type  6:  V =  1.0187D-06     B =  2.0405D-06
     rms-error for type  7:  V =  4.1263D-07     B =  4.8840D-06
     rms-error for type  8:  V =  2.9207D-06     B =  1.0971D-05
     iter. 211     average:  V =  2.9207D-06     B =  1.0971D-05

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 211 ERR 0.292E-05 0.110E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616348     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682581
          Ti     2  22   2  p  3/2     -31.259579     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027008     2     2    core     -
          V      3  23   2  s  1/2     -42.982311     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048099     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736300
          Cr     4  24   2  p  3/2     -40.102709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650002     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162956     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057568     2     2    core     -
          V      7  23   2  s  1/2     -43.013572     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617553     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221493     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065812     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754112
          Cr     8  24   2  p  3/2     -40.120512     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503665     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633704      -345271.214    -0.997
   1   1s1/2  1/2  -1   1    -109.38633674       345271.214     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048065       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048032        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122065        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122052        -1181.227    -0.333
   1   2p1/2 -1/2   1   6      -3.99354040        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122039         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354053         6004.811    -0.333
   1   2p3/2  3/2  -2   2      -3.96122026         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634782     -1761355.706    -0.992
   2   1s1/2  1/2  -1   1    -355.61634766      1761355.707     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670488      -154130.080    -0.999
   2   2s1/2  1/2  -1   2     -38.12669969       154130.108     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958111       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957973        -8615.581    -0.333
   2   2p1/2 -1/2   1   5     -31.68258033       -45068.142     0.332
   2   2p3/2  1/2  -2   2     -31.25957834         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.68258169        45068.279    -0.332
   2   2p3/2  3/2  -2   2     -31.25957695        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466923       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465406        21218.274     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290246        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289747         -988.803    -0.333
   2   3p1/2 -1/2   1   5      -1.68097254        -5185.612     0.333
   2   3p3/2  1/2  -2   3      -1.63289247          988.284     0.334
   2   3p1/2  1/2   1   3      -1.68097754         5186.132    -0.333
   2   3p3/2  3/2  -2   3      -1.63288747         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700842     -2023733.258    -0.991
   3   1s1/2  1/2  -1   1    -392.02700822      2023733.261     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232253      -180157.957    -0.998
   3   2s1/2  1/2  -1   2     -42.98229946       180158.083     0.998
                                                      0.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639292       -30276.114    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638685       -10092.337    -0.333
   3   2p1/2 -1/2   1   5     -36.10667360       -53013.240     0.332
   3   2p3/2  1/2  -2   2     -35.58638079        10091.746     0.333
   3   2p1/2  1/2   1   2     -36.10667954        53013.810    -0.332
   3   2p3/2  3/2  -2   2     -35.58637472        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951235       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945231        25385.610     1.000
                                                     -0.039     0.000

   3   3p3/2 -3/2  -2  14      -2.01205806        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203846        -1200.509    -0.332
   3   3p1/2 -1/2   1   5      -2.07343480        -6320.113     0.332
   3   3p3/2  1/2  -2   3      -2.01201887         1198.573     0.334
   3   3p1/2  1/2   1   3      -2.07345445         6322.057    -0.334
   3   3p3/2  3/2  -2   3      -2.01199929         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253683     -2312159.031    -0.990
   4   1s1/2  1/2  -1   1    -430.20253645      2312159.038     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811944      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807920       209108.923     0.998
                                                      0.223    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272482       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271430       -11729.305    -0.333
   4   2p1/2 -1/2   1   5     -40.73629475       -61882.469     0.332
   4   2p3/2  1/2  -2   3     -40.10270377        11728.324     0.333
   4   2p1/2  1/2   1   2     -40.73630505        61883.411    -0.332
   4   2p3/2  3/2  -2   2     -40.10269324        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782405       -29938.829    -1.000
   4   3s1/2  1/2  -1   3      -4.48772937        29938.733     1.000
                                                     -0.095     0.000

   4   3p3/2 -3/2  -2  13      -2.38088979        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085906        -1429.486    -0.332
   4   3p1/2 -1/2   1   5      -2.45752875        -7560.354     0.332
   4   3p3/2  1/2  -2   3      -2.38082836         1426.591     0.334
   4   3p1/2  1/2   1   3      -2.45755959         7563.270    -0.334
   4   3p3/2  3/2  -2   3      -2.38079769         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524678      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524690       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173767       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173773        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269814        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269815        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269817         1182.501     0.333
   5   2p1/2  1/2   1   2      -4.01505596         6011.259    -0.333
   5   2p3/2  3/2  -2   1      -3.98269819         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000205     -1761353.557    -0.992
   6   1s1/2  1/2  -1   1    -355.65000184      1761353.558     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295589      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16295552       154128.602     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555923       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555910        -8615.281    -0.333
   6   2p1/2 -1/2   1   5     -31.71854693       -45066.946     0.332
   6   2p3/2  1/2  -2   7     -31.29555898         8615.268     0.333
   6   2p1/2  1/2   1   2     -31.71854705        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555885        25845.823     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335200       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335074        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934302        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.870    -0.333
   6   3p1/2 -1/2   1   5      -1.70762471        -5202.727     0.333
   6   3p3/2  1/2  -2   2      -1.65934209          991.822     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.775    -0.333
   6   3p3/2  3/2  -2   2      -1.65934163         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756818     -2023733.666    -0.991
   7   1s1/2  1/2  -1   1    -392.05756807      2023733.666     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356847      -180158.125    -0.998
   7   2s1/2  1/2  -1   2     -43.01357455       180158.091     0.998
                                                     -0.034     0.000

   7   2p3/2 -3/2  -2   9     -35.61755056       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755213       -10091.911    -0.333
   7   2p1/2 -1/2   1   5     -36.13784287       -53013.302     0.332
   7   2p3/2  1/2  -2   2     -35.61755370        10092.065     0.333
   7   2p1/2  1/2   1   2     -36.13784133        53013.155    -0.332
   7   2p3/2  3/2  -2   2     -35.61755528        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582965       -25417.392    -1.000
   7   3s1/2  1/2  -1   3      -3.95584520        25417.403     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684032        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684536        -1201.881    -0.333
   7   3p1/2 -1/2   1   5      -2.09842648        -6334.546     0.333
   7   3p3/2  1/2  -2   3      -2.03685039         1202.379     0.333
   7   3p1/2  1/2   1   3      -2.09842143         6334.046    -0.333
   7   3p3/2  3/2  -2   3      -2.03685543         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149279     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22149337      2312162.588     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575522      -209110.770    -0.998
   8   2s1/2  1/2  -1   3     -48.06586965       209110.133     0.998
                                                     -0.637     0.000

   8   2p3/2 -3/2  -2   9     -40.12046710       -35186.922    -0.998
   8   2p3/2 -1/2  -2   3     -40.12049698       -11727.565    -0.333
   8   2p1/2 -1/2   1   5     -40.75412633       -61885.026     0.332
   8   2p3/2  1/2  -2   3     -40.12052686        11730.348     0.333
   8   2p1/2  1/2   1   3     -40.75409711        61882.353    -0.331
   8   2p3/2  3/2  -2   2     -40.12055675        35186.815     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353135       -29954.589    -1.000
   8   3s1/2  1/2  -1   3      -4.50379958        29954.866     1.000
                                                      0.277    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576666        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585334        -1425.392    -0.336
   8   3p1/2 -1/2   1   5      -2.47273603        -7573.170     0.336
   8   3p3/2  1/2  -2   3      -2.39594023         1433.583     0.330
   8   3p1/2  1/2   1   3      -2.47264874         7564.917    -0.330
   8   3p3/2  3/2  -2   3      -2.39602731         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.377
                                      (S)            -0.378
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295720
                  INT       -0.0341295720     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000033213
                  INT       -0.0000033213     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001238
                  INT        0.0000001238     RAT   0.9999999999
 IT   2  charge   DNS       -0.0119176599
                  INT       -0.0119176599     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000327557
                  INT       -0.0000327557     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014962
                  INT       -0.0000014962     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771838
                  INT        0.0100771838     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000759986
                  INT       -0.0000759986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012839
                  INT        0.0000012839     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370936
                  INT        0.0164370936     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000647568
                  INT       -0.0000647568     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002448
                  INT       -0.0000002448     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885019
                  INT       -0.0338885019     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000057493
                  INT       -0.0000057493     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   1.0000000024
 IT   6  charge   DNS       -0.0561976996
                  INT       -0.0561976996     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000188079
                  INT       -0.0000188079     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001035
                  INT        0.0000001035     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626778
                  INT       -0.0559626778     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000051363
                  INT       -0.0000051363     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018374
                  INT       -0.0000018374     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413222
                  INT       -0.0452413222     RAT   1.0000000000
 IT   8  spin     DNS        0.0000990652
                  INT        0.0000990652     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000103862
                  INT       -0.0000103862     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998600
 <SCF>:     TOTDOSEF    27.2891491179  TOTDOSEFX   27.2891491179

 <CHRDNS>:  TOTNOS       8.9999998600  DQ          -0.0000001400
 <CHRDNS>:  TOTDOS      27.2891491179  TOTDOSX     27.2891491179


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000014 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0149  -0.0003   0.00082 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0148  -0.0003   0.00081 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0043  -0.0009   0.00020  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0040  -0.0010   0.00020  0.00001    -0.09 v+c    0.00
 E_band         2.88150035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0099   0.0003  -0.00037 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0105   0.0002  -0.00038 -0.00001     0.01 v+c   -0.02
 E_band         2.79585610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.38
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0195   0.0039   0.00107 -0.00006    -0.04 cor   -0.38
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0200   0.0039   0.00106 -0.00006     0.17 v+c   -0.20
 E_band         3.44867789 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956309 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339238658191     
 <SCF>:   QEL    21.894359290833268     
 <SCF>:   QEL    22.985998689343948     
 <SCF>:   QEL    24.062957528184821     
 <SCF>:   QEL    13.017555148539623     
 <SCF>:   QEL    21.942435772753651     
 <SCF>:   QEL    23.032462354331834     
 <SCF>:   QEL    24.112571576335572     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1535D-06     B =  5.0292D-07
     rms-error for type  2:  V =  6.4781D-07     B =  2.4001D-06
     rms-error for type  3:  V =  5.5873D-07     B =  3.2273D-06
     rms-error for type  4:  V =  5.7659D-07     B =  3.6695D-06
     rms-error for type  5:  V =  9.4406D-07     B =  5.3974D-07
     rms-error for type  6:  V =  7.0423D-07     B =  1.9134D-06
     rms-error for type  7:  V =  3.9448D-07     B =  4.5142D-06
     rms-error for type  8:  V =  2.7897D-06     B =  1.0931D-05
     iter. 212     average:  V =  2.7897D-06     B =  1.0931D-05

     execution time for last iteration        13.637 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 212 ERR 0.279E-05 0.109E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633774      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633741       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048040        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354050        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122050         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122036         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634967     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634951      1761355.708     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670562      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670028       154130.111     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958197       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958054        -8615.583    -0.333
   2   2p1/2 -1/2   1   5     -31.68258111       -45068.141     0.332
   2   2p3/2  1/2  -2   2     -31.25957912         8615.437     0.333
   2   2p1/2  1/2   1   2     -31.68258251        45068.282    -0.332
   2   2p3/2  3/2  -2   2     -31.25957769        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466944       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465383        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290267        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289753         -988.811    -0.333
   2   3p1/2 -1/2   1   5      -1.68097245        -5185.605     0.333
   2   3p3/2  1/2  -2   3      -1.63289238          988.276     0.334
   2   3p1/2  1/2   1   3      -1.68097761         5186.140    -0.333
   2   3p3/2  3/2  -2   3      -1.63288724         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701049     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701028      2023733.263     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232311      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.98230049       180158.085     0.998
                                                      0.124    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639369       -30276.114    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638774       -10092.332    -0.333
   3   2p1/2 -1/2   1   5     -36.10667462       -53013.246     0.332
   3   2p3/2  1/2  -2   2     -35.58638179        10091.752     0.333
   3   2p1/2  1/2   1   2     -36.10668044        53013.805    -0.332
   3   2p3/2  3/2  -2   2     -35.58637584        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951175       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945289        25385.611     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205748        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203826        -1200.490    -0.332
   3   3p1/2 -1/2   1   5      -2.07343499        -6320.132     0.332
   3   3p3/2  1/2  -2   3      -2.01201906         1198.592     0.334
   3   3p1/2  1/2   1   3      -2.07345426         6322.038    -0.334
   3   3p3/2  3/2  -2   3      -2.01199986         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253872     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253832      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812065      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04807977       209108.927     0.998
                                                      0.227    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272610       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271540       -11729.313    -0.333
   4   2p1/2 -1/2   1   5     -40.73629569       -61882.462     0.332
   4   2p3/2  1/2  -2   3     -40.10270470        11728.317     0.333
   4   2p1/2  1/2   1   2     -40.73630616        61883.420    -0.332
   4   2p3/2  3/2  -2   2     -40.10269400        35186.463     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782479       -29938.830    -1.000
   4   3s1/2  1/2  -1   3      -4.48772861        29938.733     1.000
                                                     -0.097     0.000

   4   3p3/2 -3/2  -2  13      -2.38089051        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085929        -1429.509    -0.332
   4   3p1/2 -1/2   1   5      -2.45752850        -7560.331     0.332
   4   3p3/2  1/2  -2   3      -2.38082811         1426.568     0.334
   4   3p1/2  1/2   1   3      -2.45755982         7563.293    -0.334
   4   3p3/2  3/2  -2   3      -2.38079694         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.136
                                      (S)             0.137
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524714      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524725       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173764       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173769        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269811        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269813        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505594        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269814         1182.500     0.333
   5   2p1/2  1/2   1   3      -4.01505593         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269815         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000024     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.65000003      1761353.556     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295546      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16295499       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555865       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555850        -8615.282    -0.333
   6   2p1/2 -1/2   1   5     -31.71854629       -45066.943     0.332
   6   2p3/2  1/2  -2   7     -31.29555835         8615.267     0.333
   6   2p1/2  1/2   1   2     -31.71854644        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555819        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335209       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335055        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934311        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934255         -991.874    -0.333
   6   3p1/2 -1/2   1   5      -1.70762461        -5202.723     0.333
   6   3p3/2  1/2  -2   2      -1.65934200          991.817     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.780    -0.333
   6   3p3/2  3/2  -2   2      -1.65934144         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756618     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756606      2023733.664     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356759      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357423       180158.087     0.998
                                                     -0.037     0.000

   7   2p3/2 -3/2  -2   9     -35.61754958       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755130       -10091.904    -0.333
   7   2p1/2 -1/2   1   5     -36.13784218       -53013.308     0.332
   7   2p3/2  1/2  -2   2     -35.61755302        10092.072     0.333
   7   2p1/2  1/2   1   2     -36.13784050        53013.147    -0.332
   7   2p3/2  3/2  -2   2     -35.61755475        30275.961     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582886       -25417.391    -1.000
   7   3s1/2  1/2  -1   3      -3.95584588        25417.404     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683955        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684506        -1201.858    -0.333
   7   3p1/2 -1/2   1   5      -2.09842666        -6334.570     0.333
   7   3p3/2  1/2  -2   3      -2.03685057         1202.402     0.333
   7   3p1/2  1/2   1   3      -2.09842113         6334.022    -0.333
   7   3p3/2  3/2  -2   3      -2.03685609         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150263     -2312162.616    -0.990
   8   1s1/2  1/2  -1   1    -430.22150321      2312162.597     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575800      -209110.788    -0.998
   8   2s1/2  1/2  -1   3     -48.06587440       209110.140     0.998
                                                     -0.648     0.000

   8   2p3/2 -3/2  -2   9     -40.12047081       -35186.926    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050120       -11727.542    -0.333
   8   2p1/2 -1/2   1   5     -40.75413111       -61885.054     0.332
   8   2p3/2  1/2  -2   3     -40.12053159        11730.373     0.333
   8   2p1/2  1/2   1   3     -40.75410139        61882.335    -0.331
   8   2p3/2  3/2  -2   2     -40.12056199        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352912       -29954.589    -1.000
   8   3s1/2  1/2  -1   3      -4.50380193        29954.871     1.000
                                                      0.282    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576450        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585267        -1425.323    -0.336
   8   3p1/2 -1/2   1   5      -2.47273687        -7573.241     0.336
   8   3p3/2  1/2  -2   3      -2.39594104         1433.654     0.330
   8   3p1/2  1/2   1   3      -2.47264809         7564.847    -0.330
   8   3p3/2  3/2  -2   3      -2.39602961         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.383
                                      (S)            -0.385
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295673
                  INT       -0.0341295673     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034236
                  INT       -0.0000034236     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001267
                  INT        0.0000001267     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119176850
                  INT       -0.0119176850     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000332066
                  INT       -0.0000332066     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015406
                  INT       -0.0000015406     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771874
                  INT        0.0100771874     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000770483
                  INT       -0.0000770483     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012850
                  INT        0.0000012850     RAT   1.0000000000
 IT   4  charge   DNS        0.0164371144
                  INT        0.0164371144     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000659451
                  INT       -0.0000659451     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002571
                  INT       -0.0000002571     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338884990
                  INT       -0.0338884990     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000058628
                  INT       -0.0000058628     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000308
                  INT        0.0000000308     RAT   0.9999999984
 IT   6  charge   DNS       -0.0561976855
                  INT       -0.0561976855     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000192591
                  INT       -0.0000192591     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001021
                  INT        0.0000001021     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559626528
                  INT       -0.0559626528     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000053735
                  INT       -0.0000053735     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018892
                  INT       -0.0000018892     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413011
                  INT       -0.0452413011     RAT   1.0000000000
 IT   8  spin     DNS        0.0001002269
                  INT        0.0001002269     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000105713
                  INT       -0.0000105713     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994081
 <SCF>:     TOTDOSEF    27.2891518963  TOTDOSEFX   27.2891518963

 <CHRDNS>:  TOTNOS       8.9999994081  DQ          -0.0000005919
 <CHRDNS>:  TOTDOS      27.2891518963  TOTDOSX     27.2891518963


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000059 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0152  -0.0003   0.00083 -0.00001    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0150  -0.0003   0.00083 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0046  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0042  -0.0009   0.00021  0.00001    -0.09 v+c    0.00
 E_band         2.88150040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0101   0.0003  -0.00038 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0106   0.0002  -0.00038 -0.00001     0.01 v+c   -0.02
 E_band         2.79585625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.38
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0198   0.0039   0.00108 -0.00006    -0.04 cor   -0.38
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0203   0.0040   0.00107 -0.00006     0.18 v+c   -0.21
 E_band         3.44867789 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2892   9.0000             0.0003           -0.00001
 E_band         4.87956321 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339294440960     
 <SCF>:   QEL    21.894359293715464     
 <SCF>:   QEL    22.985998649051965     
 <SCF>:   QEL    24.062957471740919     
 <SCF>:   QEL    13.017554973998383     
 <SCF>:   QEL    21.942435727021891     
 <SCF>:   QEL    23.032462435361229     
 <SCF>:   QEL    24.112571566732203     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.2897D-07     B =  4.4425D-07
     rms-error for type  2:  V =  1.5330D-07     B =  1.8312D-06
     rms-error for type  3:  V =  5.3839D-07     B =  5.4977D-07
     rms-error for type  4:  V =  1.8229D-07     B =  3.9903D-06
     rms-error for type  5:  V =  2.7598D-06     B =  5.3439D-07
     rms-error for type  6:  V =  3.4400D-07     B =  1.4465D-06
     rms-error for type  7:  V =  1.1307D-06     B =  3.0573D-06
     rms-error for type  8:  V =  1.0812D-06     B =  1.0654D-05
     iter. 213     average:  V =  2.7598D-06     B =  1.0654D-05

     execution time for last iteration        13.410 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 213 ERR 0.276E-05 0.107E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754117
          Cr     8  24   2  p  3/2     -40.120517     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633784      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633752       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048076       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048041        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122078        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122065        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354051        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122051         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354065         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122037         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634996     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634980      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670574      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670038       154130.111     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958211       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958067        -8615.583    -0.333
   2   2p1/2 -1/2   1   5     -31.68258124       -45068.141     0.332
   2   2p3/2  1/2  -2   2     -31.25957924         8615.437     0.333
   2   2p1/2  1/2   1   2     -31.68258264        45068.283    -0.332
   2   2p3/2  3/2  -2   2     -31.25957781        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466947       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465379        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290271        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289754         -988.812    -0.333
   2   3p1/2 -1/2   1   5      -1.68097244        -5185.603     0.333
   2   3p3/2  1/2  -2   3      -1.63289237          988.275     0.334
   2   3p1/2  1/2   1   3      -1.68097762         5186.141    -0.333
   2   3p3/2  3/2  -2   3      -1.63288720         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701083     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701061      2023733.263     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232322      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.98230065       180158.085     0.998
                                                      0.124    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639382       -30276.114    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638789       -10092.331    -0.333
   3   2p1/2 -1/2   1   5     -36.10667478       -53013.247     0.332
   3   2p3/2  1/2  -2   2     -35.58638195        10091.752     0.333
   3   2p1/2  1/2   1   2     -36.10668060        53013.805    -0.332
   3   2p3/2  3/2  -2   2     -35.58637602        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951169       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945296        25385.611     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205742        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203825        -1200.488    -0.332
   3   3p1/2 -1/2   1   5      -2.07343502        -6320.134     0.332
   3   3p3/2  1/2  -2   3      -2.01201908         1198.594     0.334
   3   3p1/2  1/2   1   3      -2.07345424         6322.036    -0.334
   3   3p3/2  3/2  -2   3      -2.01199993         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253902     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253862      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812086      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04807985       209108.928     0.998
                                                      0.227    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272632       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271559       -11729.314    -0.333
   4   2p1/2 -1/2   1   5     -40.73629585       -61882.461     0.332
   4   2p3/2  1/2  -2   3     -40.10270485        11728.315     0.333
   4   2p1/2  1/2   1   2     -40.73630635        61883.421    -0.332
   4   2p3/2  3/2  -2   2     -40.10269412        35186.463     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782494       -29938.830    -1.000
   4   3s1/2  1/2  -1   3      -4.48772846        29938.733     1.000
                                                     -0.097     0.000

   4   3p3/2 -3/2  -2  13      -2.38089065        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085934        -1429.513    -0.332
   4   3p1/2 -1/2   1   5      -2.45752845        -7560.326     0.332
   4   3p3/2  1/2  -2   3      -2.38082806         1426.564     0.334
   4   3p1/2  1/2   1   3      -2.45755987         7563.298    -0.334
   4   3p3/2  3/2  -2   3      -2.38079680         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.137
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524723      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524734       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173765       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173770        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269813        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269814        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505596        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269815         1182.500     0.333
   5   2p1/2  1/2   1   3      -4.01505595         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269816         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999996     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999975      1761353.556     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295540      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16295492       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555841        -8615.282    -0.333
   6   2p1/2 -1/2   1   5     -31.71854619       -45066.943     0.332
   6   2p3/2  1/2  -2   7     -31.29555826         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854635        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555810        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335211       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335053        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934313        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.875    -0.333
   6   3p1/2 -1/2   1   5      -1.70762460        -5202.722     0.333
   6   3p3/2  1/2  -2   2      -1.65934199          991.816     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.780    -0.333
   6   3p3/2  3/2  -2   2      -1.65934142         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756587     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756574      2023733.664     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356745      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357419       180158.086     0.998
                                                     -0.038     0.000

   7   2p3/2 -3/2  -2   9     -35.61754943       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755118       -10091.903    -0.333
   7   2p1/2 -1/2   1   5     -36.13784208       -53013.309     0.332
   7   2p3/2  1/2  -2   2     -35.61755292        10092.073     0.333
   7   2p1/2  1/2   1   2     -36.13784037        53013.146    -0.332
   7   2p3/2  3/2  -2   2     -35.61755467        30275.961     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582874       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584599        25417.404     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683943        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684501        -1201.854    -0.333
   7   3p1/2 -1/2   1   5      -2.09842669        -6334.573     0.333
   7   3p3/2  1/2  -2   3      -2.03685060         1202.406     0.333
   7   3p1/2  1/2   1   3      -2.09842109         6334.018    -0.333
   7   3p3/2  3/2  -2   3      -2.03685619         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150419     -2312162.618    -0.990
   8   1s1/2  1/2  -1   1    -430.22150477      2312162.598     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575843      -209110.791    -0.998
   8   2s1/2  1/2  -1   3     -48.06587517       209110.141     0.998
                                                     -0.650     0.000

   8   2p3/2 -3/2  -2   9     -40.12047138       -35186.927    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050187       -11727.538    -0.333
   8   2p1/2 -1/2   1   5     -40.75413188       -61885.059     0.332
   8   2p3/2  1/2  -2   3     -40.12053235        11730.377     0.333
   8   2p1/2  1/2   1   3     -40.75410207        61882.332    -0.331
   8   2p3/2  3/2  -2   2     -40.12056284        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352871       -29954.589    -1.000
   8   3s1/2  1/2  -1   3      -4.50380235        29954.872     1.000
                                                      0.283    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576411        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585254        -1425.311    -0.336
   8   3p1/2 -1/2   1   5      -2.47273702        -7573.254     0.336
   8   3p3/2  1/2  -2   3      -2.39594118         1433.667     0.330
   8   3p1/2  1/2   1   3      -2.47264797         7564.834    -0.330
   8   3p3/2  3/2  -2   3      -2.39603003         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.384
                                      (S)            -0.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295749
                  INT       -0.0341295749     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034404
                  INT       -0.0000034404     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001272
                  INT        0.0000001272     RAT   0.9999999998
 IT   2  charge   DNS       -0.0119176570
                  INT       -0.0119176570     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000332926
                  INT       -0.0000332926     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015478
                  INT       -0.0000015478     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771819
                  INT        0.0100771819     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000772489
                  INT       -0.0000772489     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012861
                  INT        0.0000012861     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370868
                  INT        0.0164370868     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000661575
                  INT       -0.0000661575     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002590
                  INT       -0.0000002590     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885036
                  INT       -0.0338885036     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000058828
                  INT       -0.0000058828     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000309
                  INT        0.0000000309     RAT   1.0000000017
 IT   6  charge   DNS       -0.0561977031
                  INT       -0.0561977031     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000193352
                  INT       -0.0000193352     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626802
                  INT       -0.0559626802     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000054087
                  INT       -0.0000054087     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018978
                  INT       -0.0000018978     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413331
                  INT       -0.0452413331     RAT   1.0000000000
 IT   8  spin     DNS        0.0001004595
                  INT        0.0001004595     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000106045
                  INT       -0.0000106045     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999465
 <SCF>:     TOTDOSEF    27.2891450496  TOTDOSEFX   27.2891450496

 <CHRDNS>:  TOTNOS       8.9999999465  DQ          -0.0000000535
 <CHRDNS>:  TOTDOS      27.2891450496  TOTDOSX     27.2891450496


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000005 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0152  -0.0003   0.00083 -0.00001    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0151  -0.0003   0.00083 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0046  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0043  -0.0009   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0101   0.0003  -0.00038 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0106   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0198   0.0039   0.00108 -0.00006    -0.04 cor   -0.38
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0203   0.0040   0.00107 -0.00006     0.18 v+c   -0.21
 E_band         3.44867787 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956322 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339292668200     
 <SCF>:   QEL    21.894359311810213     
 <SCF>:   QEL    22.985998663068052     
 <SCF>:   QEL    24.062957480034690     
 <SCF>:   QEL    13.017554987122681     
 <SCF>:   QEL    21.942435734668042     
 <SCF>:   QEL    23.032462404535750     
 <SCF>:   QEL    24.112571567844707     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01755   0.01755  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.8034D-07     B =  4.2183D-07
     rms-error for type  2:  V =  8.2969D-08     B =  1.7492D-06
     rms-error for type  3:  V =  3.8049D-07     B =  1.8594D-07
     rms-error for type  4:  V =  1.3257D-07     B =  4.0885D-06
     rms-error for type  5:  V =  2.5926D-06     B =  5.9169D-07
     rms-error for type  6:  V =  2.4119D-07     B =  1.3909D-06
     rms-error for type  7:  V =  7.6623D-07     B =  2.8373D-06
     rms-error for type  8:  V =  8.1452D-07     B =  1.0567D-05
     iter. 214     average:  V =  2.5926D-06     B =  1.0567D-05

     execution time for last iteration        13.558 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 214 ERR 0.259E-05 0.106E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633792      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633759       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048076       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048041        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122079        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122065        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354052        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122051         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354066         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122037         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635018     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635002      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670585      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670044       154130.111     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958222       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958078        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258133       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957933         8615.436     0.333
   2   2p1/2  1/2   1   2     -31.68258275        45068.283    -0.332
   2   2p3/2  3/2  -2   2     -31.25957789        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466955       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465371        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290278        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289756         -988.815    -0.333
   2   3p1/2 -1/2   1   5      -1.68097242        -5185.601     0.333
   2   3p3/2  1/2  -2   3      -1.63289234          988.273     0.334
   2   3p1/2  1/2   1   3      -1.68097764         5186.144    -0.333
   2   3p3/2  3/2  -2   3      -1.63288713         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701108     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701086      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232328      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230080       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639391       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638800       -10092.330    -0.333
   3   2p1/2 -1/2   1   5     -36.10667492       -53013.248     0.332
   3   2p3/2  1/2  -2   2     -35.58638209        10091.753     0.333
   3   2p1/2  1/2   1   2     -36.10668071        53013.804    -0.332
   3   2p3/2  3/2  -2   2     -35.58637618        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951158       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945308        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205731        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203821        -1200.484    -0.332
   3   3p1/2 -1/2   1   5      -2.07343506        -6320.138     0.332
   3   3p3/2  1/2  -2   3      -2.01201912         1198.598     0.334
   3   3p1/2  1/2   1   3      -2.07345420         6322.033    -0.334
   3   3p3/2  3/2  -2   3      -2.01200005         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253926     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253885      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812112      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807985       209108.929     0.998
                                                      0.229    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272656       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271576       -11729.318    -0.333
   4   2p1/2 -1/2   1   5     -40.73629596       -61882.458     0.332
   4   2p3/2  1/2  -2   3     -40.10270496        11728.312     0.333
   4   2p1/2  1/2   1   2     -40.73630652        61883.424    -0.332
   4   2p3/2  3/2  -2   2     -40.10269416        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782526       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772816        29938.733     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  13      -2.38089096        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085945        -1429.523    -0.332
   4   3p1/2 -1/2   1   5      -2.45752836        -7560.317     0.332
   4   3p3/2  1/2  -2   3      -2.38082796         1426.554     0.334
   4   3p1/2  1/2   1   3      -2.45755998         7563.308    -0.334
   4   3p3/2  3/2  -2   3      -2.38079651         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524733      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524744       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173770       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173774        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269817        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269819        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505600        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269820         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505599         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269821         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999976     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999955      1761353.556     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295538      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295487       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555853       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555836        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854614       -45066.943     0.332
   6   2p3/2  1/2  -2   7     -31.29555820         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854630        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555804        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335216       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335050        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934317        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934258         -991.877    -0.333
   6   3p1/2 -1/2   1   5      -1.70762460        -5202.720     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.815     0.333
   6   3p1/2  1/2   1   2      -1.70762519         5202.782    -0.333
   6   3p3/2  3/2  -2   2      -1.65934138         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756565     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756553      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356732      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357423       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754930       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755109       -10091.901    -0.333
   7   2p1/2 -1/2   1   5     -36.13784204       -53013.311     0.332
   7   2p3/2  1/2  -2   2     -35.61755288        10092.075     0.333
   7   2p1/2  1/2   1   2     -36.13784028        53013.143    -0.332
   7   2p3/2  3/2  -2   2     -35.61755467        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582852       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584622        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683921        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684494        -1201.847    -0.333
   7   3p1/2 -1/2   1   5      -2.09842677        -6334.581     0.333
   7   3p3/2  1/2  -2   3      -2.03685068         1202.413     0.333
   7   3p1/2  1/2   1   3      -2.09842101         6334.011    -0.333
   7   3p3/2  3/2  -2   3      -2.03685641         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150535     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150594      2312162.599     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575850      -209110.795    -0.998
   8   2s1/2  1/2  -1   3     -48.06587600       209110.141     0.998
                                                     -0.654     0.000

   8   2p3/2 -3/2  -2   9     -40.12047162       -35186.927    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050230       -11727.529    -0.333
   8   2p1/2 -1/2   1   5     -40.75413252       -61885.068     0.332
   8   2p3/2  1/2  -2   3     -40.12053298        11730.386     0.333
   8   2p1/2  1/2   1   3     -40.75410251        61882.323    -0.331
   8   2p3/2  3/2  -2   2     -40.12056367        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352784       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50380324        29954.873     1.000
                                                      0.285    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576327        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585227        -1425.284    -0.336
   8   3p1/2 -1/2   1   5      -2.47273732        -7573.281     0.336
   8   3p3/2  1/2  -2   3      -2.39594148         1433.694     0.330
   8   3p1/2  1/2   1   3      -2.47264770         7564.807    -0.330
   8   3p3/2  3/2  -2   3      -2.39603089         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.387
                                      (S)            -0.388
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295760
                  INT       -0.0341295760     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034750
                  INT       -0.0000034750     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001283
                  INT        0.0000001283     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176550
                  INT       -0.0119176550     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000334773
                  INT       -0.0000334773     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015630
                  INT       -0.0000015630     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771805
                  INT        0.0100771805     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000776789
                  INT       -0.0000776789     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012886
                  INT        0.0000012886     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370811
                  INT        0.0164370811     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000666065
                  INT       -0.0000666065     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002632
                  INT       -0.0000002632     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885045
                  INT       -0.0338885045     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059249
                  INT       -0.0000059249     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000312
                  INT        0.0000000312     RAT   0.9999999986
 IT   6  charge   DNS       -0.0561977065
                  INT       -0.0561977065     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000194945
                  INT       -0.0000194945     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001018
                  INT        0.0000001018     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626847
                  INT       -0.0559626847     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000054804
                  INT       -0.0000054804     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019160
                  INT       -0.0000019160     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413372
                  INT       -0.0452413372     RAT   1.0000000000
 IT   8  spin     DNS        0.0001009632
                  INT        0.0001009632     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000106750
                  INT       -0.0000106750     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000467
 <SCF>:     TOTDOSEF    27.2891439847  TOTDOSEFX   27.2891439847

 <CHRDNS>:  TOTNOS       9.0000000467  DQ           0.0000000467
 <CHRDNS>:  TOTDOS      27.2891439847  TOTDOSX     27.2891439847


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0153  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0152  -0.0003   0.00083 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0043  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0107   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0199   0.0040   0.00109 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0205   0.0040   0.00108 -0.00006     0.18 v+c   -0.21
 E_band         3.44867785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339276445083     
 <SCF>:   QEL    21.894359232185202     
 <SCF>:   QEL    22.985998653008199     
 <SCF>:   QEL    24.062957476849810     
 <SCF>:   QEL    13.017555078892597     
 <SCF>:   QEL    21.942435751271756     
 <SCF>:   QEL    23.032462420624466     
 <SCF>:   QEL    24.112571567577273     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.0436D-07     B =  4.1834D-07
     rms-error for type  2:  V =  6.7173D-07     B =  1.6092D-06
     rms-error for type  3:  V =  3.2092D-07     B =  6.2036D-07
     rms-error for type  4:  V =  1.8210D-07     B =  4.1671D-06
     rms-error for type  5:  V =  1.4270D-06     B =  6.1142D-07
     rms-error for type  6:  V =  2.2686D-07     B =  1.2701D-06
     rms-error for type  7:  V =  7.5774D-07     B =  2.4183D-06
     rms-error for type  8:  V =  7.9314D-07     B =  1.0515D-05
     iter. 215     average:  V =  1.4270D-06     B =  1.0515D-05

     execution time for last iteration        13.384 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 215 ERR 0.143E-05 0.105E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633790      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633757       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048074       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048039        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635020     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635004      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670588      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670044       154130.111     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958225       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958080        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258134       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957934         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258277        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957789        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466960       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465367        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290284        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289758         -988.816    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.599     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.271     0.334
   2   3p1/2  1/2   1   3      -1.68097766         5186.146    -0.333
   2   3p3/2  3/2  -2   3      -1.63288708         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701110     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701089      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232329      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230082       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638802       -10092.330    -0.333
   3   2p1/2 -1/2   1   5     -36.10667494       -53013.249     0.332
   3   2p3/2  1/2  -2   2     -35.58638211        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.10668073        53013.804    -0.332
   3   2p3/2  3/2  -2   2     -35.58637620        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951157       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945310        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205731        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203821        -1200.483    -0.332
   3   3p1/2 -1/2   1   5      -2.07343506        -6320.138     0.332
   3   3p3/2  1/2  -2   3      -2.01201913         1198.598     0.334
   3   3p1/2  1/2   1   3      -2.07345420         6322.032    -0.334
   3   3p3/2  3/2  -2   3      -2.01200006         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253927     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253886      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812125      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807977       209108.930     0.998
                                                      0.230    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272667       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271581       -11729.320    -0.333
   4   2p1/2 -1/2   1   5     -40.73629595       -61882.455     0.332
   4   2p3/2  1/2  -2   3     -40.10270496        11728.309     0.333
   4   2p1/2  1/2   1   2     -40.73630657        61883.427    -0.332
   4   2p3/2  3/2  -2   2     -40.10269410        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782551       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772791        29938.733     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  13      -2.38089120        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085953        -1429.531    -0.332
   4   3p1/2 -1/2   1   5      -2.45752828        -7560.309     0.332
   4   3p3/2  1/2  -2   3      -2.38082789         1426.547     0.334
   4   3p1/2  1/2   1   3      -2.45756006         7563.315    -0.334
   4   3p3/2  3/2  -2   3      -2.38079627         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524740      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524751       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269822        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269823         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269824         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999974     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999953      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295540      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295488       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555854       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555838        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854615       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555821         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854631        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555804        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335219       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335048        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934321        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934259         -991.877    -0.333
   6   3p1/2 -1/2   1   5      -1.70762460        -5202.720     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.814     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934137         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756564     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756551      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356729      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357430       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754927       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755109       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784206       -53013.312     0.332
   7   2p3/2  1/2  -2   2     -35.61755291        10092.076     0.333
   7   2p1/2  1/2   1   2     -36.13784028        53013.142    -0.332
   7   2p3/2  3/2  -2   2     -35.61755473        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582839       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584636        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683909        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684491        -1201.843    -0.333
   7   3p1/2 -1/2   1   5      -2.09842682        -6334.585     0.333
   7   3p3/2  1/2  -2   3      -2.03685073         1202.417     0.333
   7   3p1/2  1/2   1   3      -2.09842098         6334.007    -0.333
   7   3p3/2  3/2  -2   3      -2.03685655         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150547     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150605      2312162.599     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575827      -209110.796    -0.998
   8   2s1/2  1/2  -1   3     -48.06587632       209110.139     0.998
                                                     -0.657     0.000

   8   2p3/2 -3/2  -2   9     -40.12047146       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050228       -11727.522    -0.333
   8   2p1/2 -1/2   1   5     -40.75413264       -61885.075     0.332
   8   2p3/2  1/2  -2   3     -40.12053311        11730.393     0.333
   8   2p1/2  1/2   1   3     -40.75410250        61882.317    -0.331
   8   2p3/2  3/2  -2   2     -40.12056394        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352718       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50380389        29954.874     1.000
                                                      0.286    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576263        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585205        -1425.264    -0.336
   8   3p1/2 -1/2   1   5      -2.47273753        -7573.301     0.336
   8   3p3/2  1/2  -2   3      -2.39594168         1433.714     0.330
   8   3p1/2  1/2   1   3      -2.47264748         7564.786    -0.330
   8   3p3/2  3/2  -2   3      -2.39603153         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.389
                                      (S)            -0.390
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295759
                  INT       -0.0341295759     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034975
                  INT       -0.0000034975     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001290
                  INT        0.0000001290     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176533
                  INT       -0.0119176533     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000336238
                  INT       -0.0000336238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015729
                  INT       -0.0000015729     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771798
                  INT        0.0100771798     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000780207
                  INT       -0.0000780207     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012922
                  INT        0.0000012922     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370789
                  INT        0.0164370789     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000669376
                  INT       -0.0000669376     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002658
                  INT       -0.0000002658     RAT   1.0000000002
 IT   5  charge   DNS       -0.0338885048
                  INT       -0.0338885048     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059553
                  INT       -0.0000059553     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000314
                  INT        0.0000000314     RAT   0.9999999989
 IT   6  charge   DNS       -0.0561977072
                  INT       -0.0561977072     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196034
                  INT       -0.0000196034     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559626864
                  INT       -0.0559626864     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055197
                  INT       -0.0000055197     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019281
                  INT       -0.0000019281     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413349
                  INT       -0.0452413349     RAT   1.0000000000
 IT   8  spin     DNS        0.0001013824
                  INT        0.0001013824     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107271
                  INT       -0.0000107271     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000865
 <SCF>:     TOTDOSEF    27.2891435956  TOTDOSEFX   27.2891435956

 <CHRDNS>:  TOTNOS       9.0000000865  DQ           0.0000000865
 <CHRDNS>:  TOTDOS      27.2891435956  TOTDOSX     27.2891435956


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000009 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0108   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0200   0.0040   0.00109 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0206   0.0040   0.00108 -0.00006     0.18 v+c   -0.21
 E_band         3.44867786 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339246011340     
 <SCF>:   QEL    21.894359246282978     
 <SCF>:   QEL    22.985998651468481     
 <SCF>:   QEL    24.062957480899151     
 <SCF>:   QEL    13.017555166038745     
 <SCF>:   QEL    21.942435764900246     
 <SCF>:   QEL    23.032462371458873     
 <SCF>:   QEL    24.112571652803517     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.4144D-07     B =  3.8942D-07
     rms-error for type  2:  V =  3.3478D-07     B =  1.5478D-06
     rms-error for type  3:  V =  2.1787D-07     B =  1.0006D-06
     rms-error for type  4:  V =  3.7153D-07     B =  4.2745D-06
     rms-error for type  5:  V =  3.3039D-07     B =  6.9528D-07
     rms-error for type  6:  V =  2.0791D-07     B =  1.2287D-06
     rms-error for type  7:  V =  7.7435D-08     B =  2.1934D-06
     rms-error for type  8:  V =  7.7092D-07     B =  1.0436D-05
     iter. 216     average:  V =  7.7092D-07     B =  1.0436D-05

     execution time for last iteration        13.591 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 216 ERR 0.771E-06 0.104E-04 EF  0.70087 -0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633793      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633760       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048039        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354050        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635028     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635011      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670592      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670046       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958229       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958084        -8615.585    -0.333
   2   2p1/2 -1/2   1   5     -31.68258138       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957938         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258281        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957792        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466963       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465364        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290287        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289760         -988.817    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.598     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.270     0.334
   2   3p1/2  1/2   1   3      -1.68097767         5186.147    -0.333
   2   3p3/2  3/2  -2   3      -1.63288706         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701118     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701097      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232332      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230087       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639396       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638806       -10092.330    -0.333
   3   2p1/2 -1/2   1   5     -36.10667498       -53013.249     0.332
   3   2p3/2  1/2  -2   2     -35.58638215        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.10668077        53013.804    -0.332
   3   2p3/2  3/2  -2   2     -35.58637625        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951156       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945312        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205729        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203821        -1200.483    -0.332
   3   3p1/2 -1/2   1   5      -2.07343507        -6320.139     0.332
   3   3p3/2  1/2  -2   3      -2.01201914         1198.599     0.334
   3   3p1/2  1/2   1   3      -2.07345420         6322.032    -0.334
   3   3p3/2  3/2  -2   3      -2.01200008         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253934     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253893      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812135      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807975       209108.930     0.998
                                                      0.231    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272676       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271587       -11729.322    -0.333
   4   2p1/2 -1/2   1   5     -40.73629598       -61882.454     0.332
   4   2p3/2  1/2  -2   3     -40.10270499        11728.308     0.333
   4   2p1/2  1/2   1   2     -40.73630663        61883.428    -0.332
   4   2p3/2  3/2  -2   2     -40.10269410        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782564       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772779        29938.733     1.000
                                                     -0.099     0.000

   4   3p3/2 -3/2  -2  13      -2.38089132        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085957        -1429.534    -0.332
   4   3p1/2 -1/2   1   5      -2.45752824        -7560.305     0.332
   4   3p3/2  1/2  -2   3      -2.38082785         1426.543     0.334
   4   3p1/2  1/2   1   3      -2.45756011         7563.319    -0.334
   4   3p3/2  3/2  -2   3      -2.38079615         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524743      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524754       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173775       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505605        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505604         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999967     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999946      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295539      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295486       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555853       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555836        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854613       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555819         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854630        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555802        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335221       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335047        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934322        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934260         -991.878    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.719     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.813     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934135         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756557     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756544      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356724      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357431       180158.085     0.998
                                                     -0.040     0.000

   7   2p3/2 -3/2  -2   9     -35.61754923       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755106       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784205       -53013.313     0.332
   7   2p3/2  1/2  -2   2     -35.61755289        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13784025        53013.141    -0.332
   7   2p3/2  3/2  -2   2     -35.61755473        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582832       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584643        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683901        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684488        -1201.840    -0.333
   7   3p1/2 -1/2   1   5      -2.09842684        -6334.587     0.333
   7   3p3/2  1/2  -2   3      -2.03685075         1202.420     0.333
   7   3p1/2  1/2   1   3      -2.09842095         6334.005    -0.333
   7   3p3/2  3/2  -2   3      -2.03685662         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150583     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150641      2312162.600     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575827      -209110.798    -0.998
   8   2s1/2  1/2  -1   3     -48.06587661       209110.139     0.998
                                                     -0.659     0.000

   8   2p3/2 -3/2  -2   9     -40.12047152       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050242       -11727.519    -0.333
   8   2p1/2 -1/2   1   5     -40.75413285       -61885.078     0.332
   8   2p3/2  1/2  -2   3     -40.12053332        11730.396     0.333
   8   2p1/2  1/2   1   3     -40.75410263        61882.314    -0.331
   8   2p3/2  3/2  -2   2     -40.12056422        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352685       -29954.587    -1.000
   8   3s1/2  1/2  -1   3      -4.50380423        29954.874     1.000
                                                      0.287    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576230        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585194        -1425.254    -0.336
   8   3p1/2 -1/2   1   5      -2.47273764        -7573.311     0.336
   8   3p3/2  1/2  -2   3      -2.39594179         1433.725     0.330
   8   3p1/2  1/2   1   3      -2.47264738         7564.776    -0.330
   8   3p3/2  3/2  -2   3      -2.39603185         4288.436     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.390
                                      (S)            -0.391
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295748
                  INT       -0.0341295748     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000035096
                  INT       -0.0000035096     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001293
                  INT        0.0000001293     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119176564
                  INT       -0.0119176564     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000336968
                  INT       -0.0000336968     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015782
                  INT       -0.0000015782     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771812
                  INT        0.0100771812     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000781911
                  INT       -0.0000781911     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012937
                  INT        0.0000012937     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370831
                  INT        0.0164370831     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000671069
                  INT       -0.0000671069     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002672
                  INT       -0.0000002672     RAT   1.0000000002
 IT   5  charge   DNS       -0.0338885041
                  INT       -0.0338885041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059710
                  INT       -0.0000059710     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000315
                  INT        0.0000000315     RAT   0.9999999995
 IT   6  charge   DNS       -0.0561977046
                  INT       -0.0561977046     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196607
                  INT       -0.0000196607     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626824
                  INT       -0.0559626824     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055424
                  INT       -0.0000055424     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019346
                  INT       -0.0000019346     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413302
                  INT       -0.0452413302     RAT   1.0000000000
 IT   8  spin     DNS        0.0001015881
                  INT        0.0001015881     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107537
                  INT       -0.0000107537     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000158
 <SCF>:     TOTDOSEF    27.2891443847  TOTDOSEFX   27.2891443847

 <CHRDNS>:  TOTNOS       9.0000000158  DQ           0.0000000158
 <CHRDNS>:  TOTDOS      27.2891443847  TOTDOSX     27.2891443847


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0017   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00023  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0108   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0201   0.0040   0.00110 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0206   0.0041   0.00109 -0.00006     0.18 v+c   -0.21
 E_band         3.44867785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339248259066     
 <SCF>:   QEL    21.894359269890316     
 <SCF>:   QEL    22.985998667494329     
 <SCF>:   QEL    24.062957473579814     
 <SCF>:   QEL    13.017555181125871     
 <SCF>:   QEL    21.942435765256700     
 <SCF>:   QEL    23.032462367277304     
 <SCF>:   QEL    24.112571640628229     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.0405D-07     B =  3.8120D-07
     rms-error for type  2:  V =  1.9169D-07     B =  1.5083D-06
     rms-error for type  3:  V =  2.0928D-07     B =  1.2301D-06
     rms-error for type  4:  V =  2.8269D-07     B =  4.3164D-06
     rms-error for type  5:  V =  2.2305D-07     B =  7.2152D-07
     rms-error for type  6:  V =  1.7793D-07     B =  1.1994D-06
     rms-error for type  7:  V =  9.6863D-08     B =  2.0664D-06
     rms-error for type  8:  V =  7.6898D-07     B =  1.0407D-05
     iter. 217     average:  V =  7.6898D-07     B =  1.0407D-05

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 217 ERR 0.769E-06 0.104E-04 EF  0.70087 -0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633791      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633758       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048038        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635020     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635004      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670589      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670043       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958226       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958081        -8615.585    -0.333
   2   2p1/2 -1/2   1   5     -31.68258135       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957935         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258278        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957789        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466963       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465364        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290287        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289760         -988.817    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.598     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.270     0.334
   2   3p1/2  1/2   1   3      -1.68097768         5186.147    -0.333
   2   3p3/2  3/2  -2   3      -1.63288706         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701110     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701089      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232330      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230083       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638802       -10092.330    -0.333
   3   2p1/2 -1/2   1   5     -36.10667494       -53013.248     0.332
   3   2p3/2  1/2  -2   2     -35.58638211        10091.753     0.333
   3   2p1/2  1/2   1   2     -36.10668073        53013.804    -0.332
   3   2p3/2  3/2  -2   2     -35.58637620        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951158       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945309        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205731        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203822        -1200.484    -0.332
   3   3p1/2 -1/2   1   5      -2.07343507        -6320.138     0.332
   3   3p3/2  1/2  -2   3      -2.01201913         1198.598     0.334
   3   3p1/2  1/2   1   3      -2.07345421         6322.033    -0.334
   3   3p3/2  3/2  -2   3      -2.01200006         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253927     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253886      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812132      -209108.699    -0.998
   4   2s1/2  1/2  -1   2     -48.04807971       209108.930     0.998
                                                      0.231    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272672       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271583       -11729.322    -0.333
   4   2p1/2 -1/2   1   5     -40.73629594       -61882.454     0.332
   4   2p3/2  1/2  -2   3     -40.10270494        11728.308     0.333
   4   2p1/2  1/2   1   2     -40.73630659        61883.428    -0.332
   4   2p3/2  3/2  -2   2     -40.10269405        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782566       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772776        29938.733     1.000
                                                     -0.099     0.000

   4   3p3/2 -3/2  -2  13      -2.38089134        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085958        -1429.535    -0.332
   4   3p1/2 -1/2   1   5      -2.45752823        -7560.305     0.332
   4   3p3/2  1/2  -2   3      -2.38082784         1426.542     0.334
   4   3p1/2  1/2   1   3      -2.45756011         7563.320    -0.334
   4   3p3/2  3/2  -2   3      -2.38079613         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524741      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999974     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999953      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295541      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295488       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555855       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555838        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854615       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555822         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854632        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555805        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335221       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335047        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934322        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934260         -991.878    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.719     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.813     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934136         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756564     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756551      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356726      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357433       180158.085     0.998
                                                     -0.040     0.000

   7   2p3/2 -3/2  -2   9     -35.61754926       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755109       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784208       -53013.313     0.332
   7   2p3/2  1/2  -2   2     -35.61755292        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13784028        53013.141    -0.332
   7   2p3/2  3/2  -2   2     -35.61755475        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582832       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584643        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683902        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684488        -1201.840    -0.333
   7   3p1/2 -1/2   1   5      -2.09842684        -6334.587     0.333
   7   3p3/2  1/2  -2   3      -2.03685075         1202.420     0.333
   7   3p1/2  1/2   1   3      -2.09842096         6334.005    -0.333
   7   3p3/2  3/2  -2   3      -2.03685662         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150544     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150603      2312162.599     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575811      -209110.797    -0.998
   8   2s1/2  1/2  -1   3     -48.06587648       209110.138     0.998
                                                     -0.659     0.000

   8   2p3/2 -3/2  -2   9     -40.12047133       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050224       -11727.519    -0.333
   8   2p1/2 -1/2   1   5     -40.75413268       -61885.079     0.332
   8   2p3/2  1/2  -2   3     -40.12053315        11730.397     0.333
   8   2p1/2  1/2   1   3     -40.75410245        61882.313    -0.331
   8   2p3/2  3/2  -2   2     -40.12056406        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352680       -29954.587    -1.000
   8   3s1/2  1/2  -1   3      -4.50380427        29954.874     1.000
                                                      0.287    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576226        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585192        -1425.253    -0.336
   8   3p1/2 -1/2   1   5      -2.47273765        -7573.312     0.336
   8   3p3/2  1/2  -2   3      -2.39594180         1433.726     0.330
   8   3p1/2  1/2   1   3      -2.47264736         7564.774    -0.330
   8   3p3/2  3/2  -2   3      -2.39603189         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.390
                                      (S)            -0.391
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295747
                  INT       -0.0341295747     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000035101
                  INT       -0.0000035101     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001294
                  INT        0.0000001294     RAT   1.0000000003
 IT   2  charge   DNS       -0.0119176563
                  INT       -0.0119176563     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000337098
                  INT       -0.0000337098     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015785
                  INT       -0.0000015785     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771810
                  INT        0.0100771810     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000782213
                  INT       -0.0000782213     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012944
                  INT        0.0000012944     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370831
                  INT        0.0164370831     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000671286
                  INT       -0.0000671286     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002672
                  INT       -0.0000002672     RAT   1.0000000001
 IT   5  charge   DNS       -0.0338885041
                  INT       -0.0338885041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059728
                  INT       -0.0000059728     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000315
                  INT        0.0000000315     RAT   0.9999999994
 IT   6  charge   DNS       -0.0561977045
                  INT       -0.0561977045     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196653
                  INT       -0.0000196653     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001021
                  INT        0.0000001021     RAT   0.9999999996
 IT   7  charge   DNS       -0.0559626821
                  INT       -0.0559626821     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055409
                  INT       -0.0000055409     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019350
                  INT       -0.0000019350     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413293
                  INT       -0.0452413293     RAT   1.0000000000
 IT   8  spin     DNS        0.0001016307
                  INT        0.0001016307     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107573
                  INT       -0.0000107573     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000152
 <SCF>:     TOTDOSEF    27.2891445196  TOTDOSEFX   27.2891445196

 <CHRDNS>:  TOTNOS       9.0000000152  DQ           0.0000000152
 <CHRDNS>:  TOTDOS      27.2891445196  TOTDOSX     27.2891445196


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0017   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00023  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00027  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00028  0.00000    -0.01 v+c   -0.01
 E_band         2.15475346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0108   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0201   0.0040   0.00110 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0206   0.0041   0.00109 -0.00006     0.18 v+c   -0.21
 E_band         3.44867785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339250159198     
 <SCF>:   QEL    21.894359278795424     
 <SCF>:   QEL    22.985998667609682     
 <SCF>:   QEL    24.062957467294659     
 <SCF>:   QEL    13.017555176111140     
 <SCF>:   QEL    21.942435761154400     
 <SCF>:   QEL    23.032462372163973     
 <SCF>:   QEL    24.112571644514368     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.4865D-07     B =  3.8087D-07
     rms-error for type  2:  V =  1.9379D-07     B =  1.5207D-06
     rms-error for type  3:  V =  1.9115D-07     B =  1.1987D-06
     rms-error for type  4:  V =  2.1935D-07     B =  4.3128D-06
     rms-error for type  5:  V =  2.2059D-07     B =  7.2498D-07
     rms-error for type  6:  V =  2.1007D-07     B =  1.2070D-06
     rms-error for type  7:  V =  6.4349D-08     B =  2.0825D-06
     rms-error for type  8:  V =  7.2162D-07     B =  1.0416D-05
     iter. 218     average:  V =  7.2162D-07     B =  1.0416D-05

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 218 ERR 0.722E-06 0.104E-04 EF  0.70087 -0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633791      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633757       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048038        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635020     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635003      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670589      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12670043       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958226       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958080        -8615.585    -0.333
   2   2p1/2 -1/2   1   5     -31.68258134       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957934         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258278        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957789        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466963       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465364        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290287        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289760         -988.817    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.598     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.270     0.334
   2   3p1/2  1/2   1   3      -1.68097768         5186.147    -0.333
   2   3p3/2  3/2  -2   3      -1.63288706         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701110     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701088      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232330      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230082       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638802       -10092.330    -0.333
   3   2p1/2 -1/2   1   5     -36.10667494       -53013.248     0.332
   3   2p3/2  1/2  -2   2     -35.58638211        10091.753     0.333
   3   2p1/2  1/2   1   2     -36.10668073        53013.804    -0.332
   3   2p3/2  3/2  -2   2     -35.58637620        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951158       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945309        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205732        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203822        -1200.484    -0.332
   3   3p1/2 -1/2   1   5      -2.07343506        -6320.138     0.332
   3   3p3/2  1/2  -2   3      -2.01201913         1198.598     0.334
   3   3p1/2  1/2   1   3      -2.07345421         6322.033    -0.334
   3   3p3/2  3/2  -2   3      -2.01200005         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253926     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253885      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812132      -209108.699    -0.998
   4   2s1/2  1/2  -1   2     -48.04807970       209108.930     0.998
                                                      0.231    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272673       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271583       -11729.322    -0.333
   4   2p1/2 -1/2   1   5     -40.73629594       -61882.454     0.332
   4   2p3/2  1/2  -2   3     -40.10270494        11728.308     0.333
   4   2p1/2  1/2   1   2     -40.73630659        61883.428    -0.332
   4   2p3/2  3/2  -2   2     -40.10269405        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782567       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772776        29938.733     1.000
                                                     -0.099     0.000

   4   3p3/2 -3/2  -2  13      -2.38089135        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085958        -1429.535    -0.332
   4   3p1/2 -1/2   1   5      -2.45752823        -7560.304     0.332
   4   3p3/2  1/2  -2   3      -2.38082784         1426.542     0.334
   4   3p1/2  1/2   1   3      -2.45756012         7563.320    -0.334
   4   3p3/2  3/2  -2   3      -2.38079612         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524741      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999974     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999954      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295541      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295488       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555855       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555839        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854615       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555822         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854632        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555805        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335221       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335047        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934322        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934260         -991.878    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.719     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.813     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934136         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756565     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756552      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356727      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357433       180158.085     0.998
                                                     -0.040     0.000

   7   2p3/2 -3/2  -2   9     -35.61754926       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755109       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784208       -53013.313     0.332
   7   2p3/2  1/2  -2   2     -35.61755292        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13784028        53013.141    -0.332
   7   2p3/2  3/2  -2   2     -35.61755476        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582832       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584643        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683902        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684488        -1201.840    -0.333
   7   3p1/2 -1/2   1   5      -2.09842684        -6334.587     0.333
   7   3p3/2  1/2  -2   3      -2.03685075         1202.420     0.333
   7   3p1/2  1/2   1   3      -2.09842095         6334.005    -0.333
   7   3p3/2  3/2  -2   3      -2.03685662         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150542     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150601      2312162.599     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575809      -209110.797    -0.998
   8   2s1/2  1/2  -1   3     -48.06587648       209110.138     0.998
                                                     -0.659     0.000

   8   2p3/2 -3/2  -2   9     -40.12047131       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050222       -11727.518    -0.333
   8   2p1/2 -1/2   1   5     -40.75413267       -61885.079     0.332
   8   2p3/2  1/2  -2   3     -40.12053314        11730.397     0.333
   8   2p1/2  1/2   1   3     -40.75410244        61882.313    -0.331
   8   2p3/2  3/2  -2   2     -40.12056406        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352677       -29954.587    -1.000
   8   3s1/2  1/2  -1   3      -4.50380429        29954.874     1.000
                                                      0.287    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576223        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585192        -1425.252    -0.336
   8   3p1/2 -1/2   1   5      -2.47273766        -7573.313     0.336
   8   3p3/2  1/2  -2   3      -2.39594181         1433.727     0.330
   8   3p1/2  1/2   1   3      -2.47264735         7564.774    -0.330
   8   3p3/2  3/2  -2   3      -2.39603192         4288.436     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.390
                                      (S)            -0.391
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295745
                  INT       -0.0341295745     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000035108
                  INT       -0.0000035108     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001294
                  INT        0.0000001294     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119176570
                  INT       -0.0119176570     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000337156
                  INT       -0.0000337156     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015788
                  INT       -0.0000015788     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771812
                  INT        0.0100771812     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000782350
                  INT       -0.0000782350     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012946
                  INT        0.0000012946     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370837
                  INT        0.0164370837     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000671409
                  INT       -0.0000671409     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002673
                  INT       -0.0000002673     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885040
                  INT       -0.0338885040     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059739
                  INT       -0.0000059739     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000316
                  INT        0.0000000316     RAT   1.0000000005
 IT   6  charge   DNS       -0.0561977041
                  INT       -0.0561977041     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196690
                  INT       -0.0000196690     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001021
                  INT        0.0000001021     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626815
                  INT       -0.0559626815     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055418
                  INT       -0.0000055418     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019354
                  INT       -0.0000019354     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413285
                  INT       -0.0452413285     RAT   1.0000000000
 IT   8  spin     DNS        0.0001016482
                  INT        0.0001016482     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107592
                  INT       -0.0000107592     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000033
 <SCF>:     TOTDOSEF    27.2891446755  TOTDOSEFX   27.2891446755

 <CHRDNS>:  TOTNOS       9.0000000033  DQ           0.0000000033
 <CHRDNS>:  TOTDOS      27.2891446755  TOTDOSX     27.2891446755


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000000 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0017   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00023  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00027  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00028  0.00000    -0.01 v+c   -0.01
 E_band         2.15475346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0108   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0201   0.0040   0.00110 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0206   0.0041   0.00109 -0.00006     0.18 v+c   -0.21
 E_band         3.44867785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956317 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339250337618     
 <SCF>:   QEL    21.894359278328597     
 <SCF>:   QEL    22.985998667401056     
 <SCF>:   QEL    24.062957466921326     
 <SCF>:   QEL    13.017555176575160     
 <SCF>:   QEL    21.942435760986189     
 <SCF>:   QEL    23.032462371944582     
 <SCF>:   QEL    24.112571645451848     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.4699D-07     B =  3.7986D-07
     rms-error for type  2:  V =  1.9203D-07     B =  1.5204D-06
     rms-error for type  3:  V =  1.9008D-07     B =  1.2050D-06
     rms-error for type  4:  V =  2.1628D-07     B =  4.3160D-06
     rms-error for type  5:  V =  2.1876D-07     B =  7.2826D-07
     rms-error for type  6:  V =  2.1110D-07     B =  1.2070D-06
     rms-error for type  7:  V =  6.4616D-08     B =  2.0784D-06
     rms-error for type  8:  V =  7.2463D-07     B =  1.0414D-05
     iter. 219     average:  V =  7.2463D-07     B =  1.0414D-05

     execution time for last iteration        13.632 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 219 ERR 0.725E-06 0.104E-04 EF  0.70087 -0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633791      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633758       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048039        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635023     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635007      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670590      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670045       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958227       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958081        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258136       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957936         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258279        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957790        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466961       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465366        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290285        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289759         -988.817    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.599     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.270     0.334
   2   3p1/2  1/2   1   3      -1.68097767         5186.146    -0.333
   2   3p3/2  3/2  -2   3      -1.63288707         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701114     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701092      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232329      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230085       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638803       -10092.329    -0.333
   3   2p1/2 -1/2   1   5     -36.10667496       -53013.249     0.332
   3   2p3/2  1/2  -2   2     -35.58638213        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.10668074        53013.803    -0.332
   3   2p3/2  3/2  -2   2     -35.58637623        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951153       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945314        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205727        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203820        -1200.482    -0.332
   3   3p1/2 -1/2   1   5      -2.07343508        -6320.140     0.332
   3   3p3/2  1/2  -2   3      -2.01201914         1198.599     0.334
   3   3p1/2  1/2   1   3      -2.07345419         6322.031    -0.334
   3   3p3/2  3/2  -2   3      -2.01200010         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253930     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253889      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812128      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807977       209108.930     0.998
                                                      0.230    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272670       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271583       -11729.321    -0.333
   4   2p1/2 -1/2   1   5     -40.73629597       -61882.455     0.332
   4   2p3/2  1/2  -2   3     -40.10270497        11728.309     0.333
   4   2p1/2  1/2   1   2     -40.73630659        61883.427    -0.332
   4   2p3/2  3/2  -2   2     -40.10269410        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782554       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772788        29938.733     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  13      -2.38089123        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085954        -1429.532    -0.332
   4   3p1/2 -1/2   1   5      -2.45752827        -7560.308     0.332
   4   3p3/2  1/2  -2   3      -2.38082787         1426.546     0.334
   4   3p1/2  1/2   1   3      -2.45756008         7563.316    -0.334
   4   3p3/2  3/2  -2   3      -2.38079623         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524741      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999971     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999950      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295540      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295487       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555854       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555837        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854614       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555820         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854631        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555803        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335220       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335047        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934321        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934260         -991.878    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.719     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.814     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934136         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756561     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756548      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356726      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357430       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754925       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755108       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784206       -53013.313     0.332
   7   2p3/2  1/2  -2   2     -35.61755290        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13784027        53013.142    -0.332
   7   2p3/2  3/2  -2   2     -35.61755473        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582835       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584640        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683905        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684489        -1201.841    -0.333
   7   3p1/2 -1/2   1   5      -2.09842683        -6334.586     0.333
   7   3p3/2  1/2  -2   3      -2.03685074         1202.419     0.333
   7   3p1/2  1/2   1   3      -2.09842096         6334.006    -0.333
   7   3p3/2  3/2  -2   3      -2.03685658         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150561     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150619      2312162.600     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575828      -209110.797    -0.998
   8   2s1/2  1/2  -1   3     -48.06587642       209110.139     0.998
                                                     -0.658     0.000

   8   2p3/2 -3/2  -2   9     -40.12047149       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050234       -11727.521    -0.333
   8   2p1/2 -1/2   1   5     -40.75413272       -61885.076     0.332
   8   2p3/2  1/2  -2   3     -40.12053319        11730.394     0.333
   8   2p1/2  1/2   1   3     -40.75410255        61882.316    -0.331
   8   2p3/2  3/2  -2   2     -40.12056404        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352707       -29954.587    -1.000
   8   3s1/2  1/2  -1   3      -4.50380400        29954.874     1.000
                                                      0.286    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576252        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585202        -1425.261    -0.336
   8   3p1/2 -1/2   1   5      -2.47273756        -7573.304     0.336
   8   3p3/2  1/2  -2   3      -2.39594172         1433.718     0.330
   8   3p1/2  1/2   1   3      -2.47264745         7564.783    -0.330
   8   3p3/2  3/2  -2   3      -2.39603163         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.389
                                      (S)            -0.391
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295742
                  INT       -0.0341295742     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000035027
                  INT       -0.0000035027     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001291
                  INT        0.0000001291     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176586
                  INT       -0.0119176586     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000336438
                  INT       -0.0000336438     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015752
                  INT       -0.0000015752     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771816
                  INT        0.0100771816     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000780670
                  INT       -0.0000780670     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012920
                  INT        0.0000012920     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370855
                  INT        0.0164370855     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000669936
                  INT       -0.0000669936     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002664
                  INT       -0.0000002664     RAT   0.9999999995
 IT   5  charge   DNS       -0.0338885037
                  INT       -0.0338885037     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059607
                  INT       -0.0000059607     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000315
                  INT        0.0000000315     RAT   0.9999999996
 IT   6  charge   DNS       -0.0561977031
                  INT       -0.0561977031     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196258
                  INT       -0.0000196258     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001019
                  INT        0.0000001019     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559626800
                  INT       -0.0559626800     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055325
                  INT       -0.0000055325     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019308
                  INT       -0.0000019308     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413280
                  INT       -0.0452413280     RAT   1.0000000000
 IT   8  spin     DNS        0.0001014312
                  INT        0.0001014312     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107358
                  INT       -0.0000107358     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999679
 <SCF>:     TOTDOSEF    27.2891449441  TOTDOSEFX   27.2891449441

 <CHRDNS>:  TOTNOS       8.9999999679  DQ          -0.0000000321
 <CHRDNS>:  TOTDOS      27.2891449441  TOTDOSX     27.2891449441


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000003 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0108   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0200   0.0040   0.00109 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0206   0.0040   0.00108 -0.00006     0.18 v+c   -0.21
 E_band         3.44867785 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339245086937     
 <SCF>:   QEL    21.894359272110066     
 <SCF>:   QEL    22.985998666499594     
 <SCF>:   QEL    24.062957472500848     
 <SCF>:   QEL    13.017555177593584     
 <SCF>:   QEL    21.942435763133485     
 <SCF>:   QEL    23.032462376217961     
 <SCF>:   QEL    24.112571641859407     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.7247D-07     B =  3.9716D-07
     rms-error for type  2:  V =  1.7634D-07     B =  1.5193D-06
     rms-error for type  3:  V =  2.0017D-07     B =  1.1573D-06
     rms-error for type  4:  V =  2.8305D-07     B =  4.2690D-06
     rms-error for type  5:  V =  2.0444D-07     B =  6.7904D-07
     rms-error for type  6:  V =  2.2501D-07     B =  1.2010D-06
     rms-error for type  7:  V =  6.6283D-08     B =  2.1161D-06
     rms-error for type  8:  V =  7.4065D-07     B =  1.0441D-05
     iter. 220     average:  V =  7.4065D-07     B =  1.0441D-05

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 220 ERR 0.741E-06 0.104E-04 EF  0.70087  0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633791      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633758       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048074       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048038        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354063         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122034         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635025     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635009      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670590      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670045       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958227       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958082        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258136       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957937         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68258279        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957791        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466961       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465366        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290284        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289759         -988.817    -0.333
   2   3p1/2 -1/2   1   5      -1.68097240        -5185.599     0.333
   2   3p3/2  1/2  -2   3      -1.63289233          988.271     0.334
   2   3p1/2  1/2   1   3      -1.68097767         5186.146    -0.333
   2   3p3/2  3/2  -2   3      -1.63288708         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701116     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701094      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232329      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230087       180158.085     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638803       -10092.329    -0.333
   3   2p1/2 -1/2   1   5     -36.10667497       -53013.249     0.332
   3   2p3/2  1/2  -2   2     -35.58638214        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.10668074        53013.803    -0.332
   3   2p3/2  3/2  -2   2     -35.58637625        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951150       -25385.650    -1.000
   3   3s1/2  1/2  -1   3      -3.92945317        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205723        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203819        -1200.481    -0.332
   3   3p1/2 -1/2   1   5      -2.07343509        -6320.141     0.332
   3   3p3/2  1/2  -2   3      -2.01201915         1198.600     0.334
   3   3p1/2  1/2   1   3      -2.07345418         6322.030    -0.334
   3   3p3/2  3/2  -2   3      -2.01200013         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253932     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253891      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812126      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04807980       209108.930     0.998
                                                      0.230    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272668       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271583       -11729.320    -0.333
   4   2p1/2 -1/2   1   5     -40.73629598       -61882.456     0.332
   4   2p3/2  1/2  -2   3     -40.10270498        11728.310     0.333
   4   2p1/2  1/2   1   2     -40.73630659        61883.427    -0.332
   4   2p3/2  3/2  -2   2     -40.10269413        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782548       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772794        29938.733     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  13      -2.38089117        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085952        -1429.530    -0.332
   4   3p1/2 -1/2   1   5      -2.45752829        -7560.310     0.332
   4   3p3/2  1/2  -2   3      -2.38082790         1426.548     0.334
   4   3p1/2  1/2   1   3      -2.45756005         7563.314    -0.334
   4   3p3/2  3/2  -2   3      -2.38079630         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524741      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999970     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999949      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295539      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295487       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555853       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555836        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854613       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555820         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854630        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555803        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335220       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335047        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934321        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934259         -991.878    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.719     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.814     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934136         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756559     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756547      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356726      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357429       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754925       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755107       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784205       -53013.313     0.332
   7   2p3/2  1/2  -2   2     -35.61755290        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13784027        53013.142    -0.332
   7   2p3/2  3/2  -2   2     -35.61755472        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582836       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584639        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683906        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684490        -1201.842    -0.333
   7   3p1/2 -1/2   1   5      -2.09842683        -6334.586     0.333
   7   3p3/2  1/2  -2   3      -2.03685073         1202.418     0.333
   7   3p1/2  1/2   1   3      -2.09842097         6334.006    -0.333
   7   3p3/2  3/2  -2   3      -2.03685657         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150571     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150629      2312162.600     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575837      -209110.797    -0.998
   8   2s1/2  1/2  -1   3     -48.06587639       209110.140     0.998
                                                     -0.657     0.000

   8   2p3/2 -3/2  -2   9     -40.12047158       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050239       -11727.523    -0.333
   8   2p1/2 -1/2   1   5     -40.75413274       -61885.075     0.332
   8   2p3/2  1/2  -2   3     -40.12053321        11730.393     0.333
   8   2p1/2  1/2   1   3     -40.75410260        61882.318    -0.331
   8   2p3/2  3/2  -2   2     -40.12056403        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352723       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50380384        29954.874     1.000
                                                      0.286    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576267        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585207        -1425.266    -0.336
   8   3p1/2 -1/2   1   5      -2.47273751        -7573.299     0.336
   8   3p3/2  1/2  -2   3      -2.39594167         1433.713     0.330
   8   3p1/2  1/2   1   3      -2.47264750         7564.788    -0.330
   8   3p3/2  3/2  -2   3      -2.39603148         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.389
                                      (S)            -0.390
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295744
                  INT       -0.0341295744     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034989
                  INT       -0.0000034989     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001290
                  INT        0.0000001290     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176574
                  INT       -0.0119176574     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000336047
                  INT       -0.0000336047     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015735
                  INT       -0.0000015735     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771815
                  INT        0.0100771815     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000779758
                  INT       -0.0000779758     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012904
                  INT        0.0000012904     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370848
                  INT        0.0164370848     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000669170
                  INT       -0.0000669170     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002661
                  INT       -0.0000002661     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885039
                  INT       -0.0338885039     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059540
                  INT       -0.0000059540     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000314
                  INT        0.0000000314     RAT   1.0000000008
 IT   6  charge   DNS       -0.0561977036
                  INT       -0.0561977036     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000196046
                  INT       -0.0000196046     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001017
                  INT        0.0000001017     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559626809
                  INT       -0.0559626809     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055295
                  INT       -0.0000055295     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019285
                  INT       -0.0000019285     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413293
                  INT       -0.0452413293     RAT   1.0000000000
 IT   8  spin     DNS        0.0001013109
                  INT        0.0001013109     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000107236
                  INT       -0.0000107236     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999822
 <SCF>:     TOTDOSEF    27.2891446637  TOTDOSEFX   27.2891446637

 <CHRDNS>:  TOTNOS       8.9999999822  DQ          -0.0000000178
 <CHRDNS>:  TOTDOS      27.2891446637  TOTDOSX     27.2891446637


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0154  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0153  -0.0003   0.00084 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0010   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0047  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0051  -0.0015  -0.00017  0.00001    -0.11 v+c    0.03
 E_band         3.50840710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0107   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0200   0.0040   0.00109 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0205   0.0040   0.00108 -0.00006     0.18 v+c   -0.21
 E_band         3.44867786 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0004           -0.00001
 E_band         4.87956319 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339240437701     
 <SCF>:   QEL    21.894359281748077     
 <SCF>:   QEL    22.985998668804154     
 <SCF>:   QEL    24.062957473928297     
 <SCF>:   QEL    13.017555182283038     
 <SCF>:   QEL    21.942435763057322     
 <SCF>:   QEL    23.032462370632668     
 <SCF>:   QEL    24.112571652730619     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.1813D-07     B =  4.0653D-07
     rms-error for type  2:  V =  2.2674D-07     B =  1.5120D-06
     rms-error for type  3:  V =  2.2328D-07     B =  1.1626D-06
     rms-error for type  4:  V =  3.1615D-07     B =  4.2496D-06
     rms-error for type  5:  V =  1.8109D-07     B =  6.5546D-07
     rms-error for type  6:  V =  2.5312D-07     B =  1.1932D-06
     rms-error for type  7:  V =  1.0735D-07     B =  2.1193D-06
     rms-error for type  8:  V =  8.8242D-07     B =  1.0448D-05
     iter. 221     average:  V =  8.8242D-07     B =  1.0448D-05

     execution time for last iteration        13.589 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 221 ERR 0.882E-06 0.104E-04 EF  0.70087  0.00000 D  27.289 M   0.0004  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633793      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633760       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048074       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048038        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122077        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635033     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635017      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670591      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670049       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958229       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958085        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258140       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957940         8615.436     0.333
   2   2p1/2  1/2   1   2     -31.68258282        45068.284    -0.332
   2   2p3/2  3/2  -2   2     -31.25957795        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466957       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465369        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290281        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289757         -988.816    -0.333
   2   3p1/2 -1/2   1   5      -1.68097241        -5185.600     0.333
   2   3p3/2  1/2  -2   3      -1.63289234          988.272     0.334
   2   3p1/2  1/2   1   3      -1.68097765         5186.145    -0.333
   2   3p3/2  3/2  -2   3      -1.63288711         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701124     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701103      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232327      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.98230094       180158.085     0.998
                                                      0.122    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639393       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638806       -10092.328    -0.333
   3   2p1/2 -1/2   1   5     -36.10667501       -53013.250     0.332
   3   2p3/2  1/2  -2   2     -35.58638218        10091.755     0.333
   3   2p1/2  1/2   1   2     -36.10668077        53013.802    -0.332
   3   2p3/2  3/2  -2   2     -35.58637631        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951139       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945327        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205713        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203815        -1200.478    -0.332
   3   3p1/2 -1/2   1   5      -2.07343512        -6320.144     0.332
   3   3p3/2  1/2  -2   3      -2.01201919         1198.604     0.334
   3   3p1/2  1/2   1   3      -2.07345414         6322.027    -0.334
   3   3p3/2  3/2  -2   3      -2.01200023         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253940     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253899      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812119      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04807992       209108.929     0.998
                                                      0.229    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272664       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271584       -11729.318    -0.333
   4   2p1/2 -1/2   1   5     -40.73629604       -61882.458     0.332
   4   2p3/2  1/2  -2   3     -40.10270504        11728.312     0.333
   4   2p1/2  1/2   1   2     -40.73630660        61883.424    -0.332
   4   2p3/2  3/2  -2   2     -40.10269424        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782525       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772816        29938.733     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  13      -2.38089095        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085945        -1429.523    -0.332
   4   3p1/2 -1/2   1   5      -2.45752836        -7560.317     0.332
   4   3p3/2  1/2  -2   3      -2.38082797         1426.554     0.334
   4   3p1/2  1/2   1   3      -2.45755998         7563.307    -0.334
   4   3p3/2  3/2  -2   3      -2.38079651         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524742      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999963     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999942      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295537      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295485       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555850       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555834        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854611       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555817         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854627        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555800        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335219       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335048        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934320        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934259         -991.877    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.720     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.814     0.333
   6   3p1/2  1/2   1   2      -1.70762520         5202.783    -0.333
   6   3p3/2  3/2  -2   2      -1.65934136         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756552     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756539      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356726      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357425       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754923       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755105       -10091.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13784201       -53013.312     0.332
   7   2p3/2  1/2  -2   2     -35.61755286        10092.076     0.333
   7   2p1/2  1/2   1   2     -36.13784024        53013.142    -0.332
   7   2p3/2  3/2  -2   2     -35.61755467        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582841       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584633        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683910        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684491        -1201.843    -0.333
   7   3p1/2 -1/2   1   5      -2.09842681        -6334.584     0.333
   7   3p3/2  1/2  -2   3      -2.03685071         1202.417     0.333
   7   3p1/2  1/2   1   3      -2.09842098         6334.008    -0.333
   7   3p3/2  3/2  -2   3      -2.03685652         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150611     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150669      2312162.600     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575874      -209110.796    -0.998
   8   2s1/2  1/2  -1   3     -48.06587630       209110.141     0.998
                                                     -0.654     0.000

   8   2p3/2 -3/2  -2   9     -40.12047193       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050262       -11727.528    -0.333
   8   2p1/2 -1/2   1   5     -40.75413285       -61885.069     0.332
   8   2p3/2  1/2  -2   3     -40.12053332        11730.387     0.333
   8   2p1/2  1/2   1   3     -40.75410284        61882.323    -0.331
   8   2p3/2  3/2  -2   2     -40.12056402        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352776       -29954.588    -1.000
   8   3s1/2  1/2  -1   3      -4.50380331        29954.873     1.000
                                                      0.285    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576319        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585224        -1425.282    -0.336
   8   3p1/2 -1/2   1   5      -2.47273734        -7573.283     0.336
   8   3p3/2  1/2  -2   3      -2.39594150         1433.696     0.330
   8   3p1/2  1/2   1   3      -2.47264768         7564.804    -0.330
   8   3p3/2  3/2  -2   3      -2.39603097         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.387
                                      (S)            -0.389
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295741
                  INT       -0.0341295741     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034852
                  INT       -0.0000034852     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001285
                  INT        0.0000001285     RAT   0.9999999999
 IT   2  charge   DNS       -0.0119176587
                  INT       -0.0119176587     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000334740
                  INT       -0.0000334740     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015674
                  INT       -0.0000015674     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771820
                  INT        0.0100771820     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000776701
                  INT       -0.0000776701     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012853
                  INT        0.0000012853     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370866
                  INT        0.0164370866     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000666544
                  INT       -0.0000666544     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002646
                  INT       -0.0000002646     RAT   1.0000000001
 IT   5  charge   DNS       -0.0338885037
                  INT       -0.0338885037     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059307
                  INT       -0.0000059307     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000312
                  INT        0.0000000312     RAT   1.0000000016
 IT   6  charge   DNS       -0.0561977026
                  INT       -0.0561977026     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000195295
                  INT       -0.0000195295     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001012
                  INT        0.0000001012     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559626797
                  INT       -0.0559626797     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055156
                  INT       -0.0000055156     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019205
                  INT       -0.0000019205     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413297
                  INT       -0.0452413297     RAT   1.0000000000
 IT   8  spin     DNS        0.0001009123
                  INT        0.0001009123     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000106818
                  INT       -0.0000106818     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999449
 <SCF>:     TOTDOSEF    27.2891448312  TOTDOSEFX   27.2891448312

 <CHRDNS>:  TOTNOS       8.9999999449  DQ          -0.0000000551
 <CHRDNS>:  TOTDOS      27.2891448312  TOTDOSX     27.2891448312


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0153  -0.0003   0.00084 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0152  -0.0003   0.00083 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0044  -0.0009   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0015  -0.00017  0.00001    -0.11 v+c    0.02
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0006  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0054  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0059  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0102   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0107   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0199   0.0040   0.00109 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0205   0.0040   0.00108 -0.00006     0.18 v+c   -0.21
 E_band         3.44867787 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339234579108     
 <SCF>:   QEL    21.894359278759008     
 <SCF>:   QEL    22.985998668683838     
 <SCF>:   QEL    24.062957480311045     
 <SCF>:   QEL    13.017555185964484     
 <SCF>:   QEL    21.942435764444490     
 <SCF>:   QEL    23.032462368602474     
 <SCF>:   QEL    24.112571657561890     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.7974D-07     B =  4.3943D-07
     rms-error for type  2:  V =  2.1663D-07     B =  1.4987D-06
     rms-error for type  3:  V =  2.4584D-07     B =  1.1241D-06
     rms-error for type  4:  V =  4.1209D-07     B =  4.1846D-06
     rms-error for type  5:  V =  1.5787D-07     B =  5.8051D-07
     rms-error for type  6:  V =  2.9739D-07     B =  1.1771D-06
     rms-error for type  7:  V =  1.7926D-07     B =  2.1590D-06
     rms-error for type  8:  V =  1.0476D-06     B =  1.0476D-05
     iter. 222     average:  V =  1.0476D-06     B =  1.0476D-05

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 222 ERR 0.105E-05 0.105E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221507     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633794      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633761       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048075       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048039        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122078        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122063        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354050        -6004.786     0.333
   1   2p3/2  1/2  -2   2      -3.96122049         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354064         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122035         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635036     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635020      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670591      -154130.083    -0.999
   2   2s1/2  1/2  -1   2     -38.12670051       154130.112     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958230       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958086        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.68258141       -45068.140     0.332
   2   2p3/2  1/2  -2   2     -31.25957941         8615.436     0.333
   2   2p1/2  1/2   1   2     -31.68258283        45068.283    -0.332
   2   2p3/2  3/2  -2   2     -31.25957797        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466954       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465372        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290278        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289756         -988.815    -0.333
   2   3p1/2 -1/2   1   5      -1.68097242        -5185.601     0.333
   2   3p3/2  1/2  -2   3      -1.63289235          988.273     0.334
   2   3p1/2  1/2   1   3      -1.68097764         5186.144    -0.333
   2   3p3/2  3/2  -2   3      -1.63288714         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701128     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02701107      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232325      -180157.963    -0.998
   3   2s1/2  1/2  -1   2     -42.98230099       180158.085     0.998
                                                      0.122    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639392       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638807       -10092.327    -0.333
   3   2p1/2 -1/2   1   5     -36.10667504       -53013.251     0.332
   3   2p3/2  1/2  -2   2     -35.58638221        10091.756     0.333
   3   2p1/2  1/2   1   2     -36.10668078        53013.801    -0.332
   3   2p3/2  3/2  -2   2     -35.58637636        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951129       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945337        25385.612     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01205704        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203812        -1200.475    -0.332
   3   3p1/2 -1/2   1   5      -2.07343515        -6320.147     0.332
   3   3p3/2  1/2  -2   3      -2.01201922         1198.607     0.334
   3   3p1/2  1/2   1   3      -2.07345411         6322.023    -0.334
   3   3p3/2  3/2  -2   3      -2.01200033         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253944     -2312159.032    -0.990
   4   1s1/2  1/2  -1   1    -430.20253904      2312159.039     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812112      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04808003       209108.929     0.998
                                                      0.228    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272659       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271584       -11729.316    -0.333
   4   2p1/2 -1/2   1   5     -40.73629608       -61882.460     0.332
   4   2p3/2  1/2  -2   3     -40.10270508        11728.314     0.333
   4   2p1/2  1/2   1   2     -40.73630660        61883.422    -0.332
   4   2p3/2  3/2  -2   2     -40.10269433        35186.464     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782505       -29938.831    -1.000
   4   3s1/2  1/2  -1   3      -4.48772837        29938.733     1.000
                                                     -0.097     0.000

   4   3p3/2 -3/2  -2  13      -2.38089075        -4284.119    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085938        -1429.516    -0.332
   4   3p1/2 -1/2   1   5      -2.45752843        -7560.323     0.332
   4   3p3/2  1/2  -2   3      -2.38082803         1426.561     0.334
   4   3p1/2  1/2   1   3      -2.45755991         7563.301    -0.334
   4   3p3/2  3/2  -2   3      -2.38079671         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.137
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524742      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524752       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.498    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.262     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505603         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999960     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999939      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295484       154128.600     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555849       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555832        -8615.283    -0.333
   6   2p1/2 -1/2   1   5     -31.71854610       -45066.942     0.332
   6   2p3/2  1/2  -2   7     -31.29555816         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854626        45066.959    -0.332
   6   2p3/2  3/2  -2   1     -31.29555799        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335218       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335048        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934320        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934259         -991.877    -0.333
   6   3p1/2 -1/2   1   5      -1.70762459        -5202.720     0.333
   6   3p3/2  1/2  -2   2      -1.65934198          991.814     0.333
   6   3p1/2  1/2   1   2      -1.70762520         5202.782    -0.333
   6   3p3/2  3/2  -2   2      -1.65934137         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756548     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756536      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356726      -180158.124    -0.998
   7   2s1/2  1/2  -1   2     -43.01357422       180158.085     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61754923       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755104       -10091.900    -0.333
   7   2p1/2 -1/2   1   5     -36.13784199       -53013.312     0.332
   7   2p3/2  1/2  -2   2     -35.61755284        10092.076     0.333
   7   2p1/2  1/2   1   2     -36.13784023        53013.143    -0.332
   7   2p3/2  3/2  -2   2     -35.61755464        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582846       -25417.390    -1.000
   7   3s1/2  1/2  -1   3      -3.95584628        25417.404     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683915        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684492        -1201.845    -0.333
   7   3p1/2 -1/2   1   5      -2.09842679        -6334.583     0.333
   7   3p3/2  1/2  -2   3      -2.03685070         1202.415     0.333
   7   3p1/2  1/2   1   3      -2.09842099         6334.009    -0.333
   7   3p3/2  3/2  -2   3      -2.03685647         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150629     -2312162.619    -0.990
   8   1s1/2  1/2  -1   1    -430.22150687      2312162.600     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06575902      -209110.795    -0.998
   8   2s1/2  1/2  -1   3     -48.06587615       209110.143     0.998
                                                     -0.652     0.000

   8   2p3/2 -3/2  -2   9     -40.12047217       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050275       -11727.534    -0.333
   8   2p1/2 -1/2   1   5     -40.75413288       -61885.064     0.332
   8   2p3/2  1/2  -2   3     -40.12053334        11730.382     0.333
   8   2p1/2  1/2   1   3     -40.75410297        61882.328    -0.331
   8   2p3/2  3/2  -2   2     -40.12056392        35186.817     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50352828       -29954.589    -1.000
   8   3s1/2  1/2  -1   3      -4.50380280        29954.873     1.000
                                                      0.284    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576370        -4288.371    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585241        -1425.297    -0.336
   8   3p1/2 -1/2   1   5      -2.47273718        -7573.268     0.336
   8   3p3/2  1/2  -2   3      -2.39594134         1433.681     0.330
   8   3p1/2  1/2   1   3      -2.47264784         7564.820    -0.330
   8   3p3/2  3/2  -2   3      -2.39603047         4288.435     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.386
                                      (S)            -0.387
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295748
                  INT       -0.0341295748     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000034720
                  INT       -0.0000034720     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001280
                  INT        0.0000001280     RAT   0.9999999996
 IT   2  charge   DNS       -0.0119176566
                  INT       -0.0119176566     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000333484
                  INT       -0.0000333484     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015614
                  INT       -0.0000015614     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771815
                  INT        0.0100771815     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000773768
                  INT       -0.0000773768     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012805
                  INT        0.0000012805     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370849
                  INT        0.0164370849     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000664017
                  INT       -0.0000664017     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002632
                  INT       -0.0000002632     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885041
                  INT       -0.0338885041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059083
                  INT       -0.0000059083     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000311
                  INT        0.0000000311     RAT   1.0000000023
 IT   6  charge   DNS       -0.0561977041
                  INT       -0.0561977041     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000194567
                  INT       -0.0000194567     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001007
                  INT        0.0000001007     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559626819
                  INT       -0.0559626819     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000055010
                  INT       -0.0000055010     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019127
                  INT       -0.0000019127     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413337
                  INT       -0.0452413337     RAT   1.0000000000
 IT   8  spin     DNS        0.0001005306
                  INT        0.0001005306     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000106415
                  INT       -0.0000106415     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999771
 <SCF>:     TOTDOSEF    27.2891444028  TOTDOSEFX   27.2891444028

 <CHRDNS>:  TOTNOS       8.9999999771  DQ          -0.0000000229
 <CHRDNS>:  TOTDOS      27.2891444028  TOTDOSX     27.2891444028


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0009   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0153  -0.0003   0.00083 -0.00001    -0.00 cor    0.03
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0152  -0.0003   0.00083 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0047  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0043  -0.0009   0.00022  0.00001    -0.09 v+c   -0.00
 E_band         2.88150040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0046  -0.0014  -0.00017  0.00001     0.01 cor    0.14
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0050  -0.0014  -0.00017  0.00001    -0.11 v+c    0.02
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0005  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0053  -0.0000  -0.00026  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0058  -0.0001  -0.00027  0.00000    -0.01 v+c   -0.01
 E_band         2.15475348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0101   0.0003  -0.00038 -0.00001    -0.00 cor   -0.03
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0107   0.0003  -0.00039 -0.00001     0.01 v+c   -0.02
 E_band         2.79585623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.39
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0199   0.0039   0.00108 -0.00006    -0.04 cor   -0.39
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0204   0.0040   0.00107 -0.00006     0.18 v+c   -0.21
 E_band         3.44867787 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956321 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339242909235     
 <SCF>:   QEL    21.894359281199741     
 <SCF>:   QEL    22.985998667337174     
 <SCF>:   QEL    24.062957472966151     
 <SCF>:   QEL    13.017555183180592     
 <SCF>:   QEL    21.942435760184562     
 <SCF>:   QEL    23.032462368671034     
 <SCF>:   QEL    24.112571658345377     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.8363D-07     B =  4.6065D-07
     rms-error for type  2:  V =  2.0928D-07     B =  1.4879D-06
     rms-error for type  3:  V =  2.2311D-07     B =  1.0827D-06
     rms-error for type  4:  V =  3.1673D-07     B =  4.1471D-06
     rms-error for type  5:  V =  1.5194D-07     B =  5.3492D-07
     rms-error for type  6:  V =  3.4868D-07     B =  1.1675D-06
     rms-error for type  7:  V =  1.7393D-07     B =  2.1918D-06
     rms-error for type  8:  V =  1.1159D-06     B =  1.0476D-05
     iter. 223     average:  V =  1.1159D-06     B =  1.0476D-05

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 223 ERR 0.112E-05 0.105E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202540     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754119
          Cr     8  24   2  p  3/2     -40.120519     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633806      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633775       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048080       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048045        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122083        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122069        -1181.228    -0.333
   1   2p1/2 -1/2   1   6      -3.99354056        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122055         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99354070         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122042         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635080     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635064      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670594      -154130.084    -0.999
   2   2s1/2  1/2  -1   2     -38.12670078       154130.111     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958239       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958101        -8615.581    -0.333
   2   2p1/2 -1/2   1   5     -31.68258163       -45068.144     0.332
   2   2p3/2  1/2  -2   2     -31.25957963         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.68258298        45068.280    -0.332
   2   2p3/2  3/2  -2   2     -31.25957825        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466919       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465407        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290243        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289745         -988.803    -0.333
   2   3p1/2 -1/2   1   5      -1.68097254        -5185.613     0.333
   2   3p3/2  1/2  -2   3      -1.63289247          988.285     0.334
   2   3p1/2  1/2   1   3      -1.68097753         5186.132    -0.333
   2   3p3/2  3/2  -2   3      -1.63288748         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701178     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701157      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232297      -180157.966    -0.998
   3   2s1/2  1/2  -1   2     -42.98230165       180158.083     0.998
                                                      0.117    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639378       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638817       -10092.315    -0.333
   3   2p1/2 -1/2   1   5     -36.10667539       -53013.263     0.332
   3   2p3/2  1/2  -2   2     -35.58638256        10091.768     0.333
   3   2p1/2  1/2   1   2     -36.10668088        53013.790    -0.332
   3   2p3/2  3/2  -2   2     -35.58637696        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92951008       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945460        25385.613     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.01205584        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203773        -1200.435    -0.332
   3   3p1/2 -1/2   1   5      -2.07343556        -6320.187     0.332
   3   3p3/2  1/2  -2   3      -2.01201962         1198.646     0.334
   3   3p1/2  1/2   1   3      -2.07345372         6321.984    -0.334
   3   3p3/2  3/2  -2   3      -2.01200153         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253992     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20253954      2312159.040     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812026      -209108.708    -0.998
   4   2s1/2  1/2  -1   2     -48.04808131       209108.924     0.998
                                                      0.216    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272599       -35186.426    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271580       -11729.289    -0.333
   4   2p1/2 -1/2   1   5     -40.73629661       -61882.485     0.332
   4   2p3/2  1/2  -2   2     -40.10270561        11728.340     0.333
   4   2p1/2  1/2   1   2     -40.73630657        61883.397    -0.332
   4   2p3/2  3/2  -2   2     -40.10269542        35186.463     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782255       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48773088        29938.736     1.000
                                                     -0.092     0.000

   4   3p3/2 -3/2  -2  13      -2.38088832        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085857        -1429.440    -0.332
   4   3p1/2 -1/2   1   5      -2.45752924        -7560.401     0.332
   4   3p3/2  1/2  -2   3      -2.38082885         1426.637     0.334
   4   3p1/2  1/2   1   3      -2.45755910         7563.224    -0.334
   4   3p3/2  3/2  -2   3      -2.38079915         4284.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.131
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524744      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524754       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173775       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269823        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269823        -1182.499    -0.333
   5   2p1/2 -1/2   1   6      -4.01505604        -6011.261     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505604         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269824         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999923     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999903      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295523      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295475       154128.599     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555834       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555818        -8615.282    -0.333
   6   2p1/2 -1/2   1   5     -31.71854596       -45066.943     0.332
   6   2p3/2  1/2  -2   7     -31.29555803         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854612        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555787        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335212       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335053        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934312        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934255         -991.875    -0.333
   6   3p1/2 -1/2   1   5      -1.70762460        -5202.722     0.333
   6   3p3/2  1/2  -2   2      -1.65934199          991.816     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.780    -0.333
   6   3p3/2  3/2  -2   2      -1.65934142         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756508     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756496      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356735      -180158.122    -0.998
   7   2s1/2  1/2  -1   2     -43.01357387       180158.086     0.998
                                                     -0.037     0.000

   7   2p3/2 -3/2  -2   9     -35.61754924       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755093       -10091.905    -0.333
   7   2p1/2 -1/2   1   5     -36.13784178       -53013.306     0.332
   7   2p3/2  1/2  -2   2     -35.61755262        10092.070     0.333
   7   2p1/2  1/2   1   2     -36.13784012        53013.148    -0.332
   7   2p3/2  3/2  -2   2     -35.61755431        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582901       -25417.391    -1.000
   7   3s1/2  1/2  -1   3      -3.95584571        25417.403     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683968        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684509        -1201.863    -0.333
   7   3p1/2 -1/2   1   5      -2.09842660        -6334.565     0.333
   7   3p3/2  1/2  -2   3      -2.03685050         1202.397     0.333
   7   3p1/2  1/2   1   3      -2.09842116         6334.027    -0.333
   7   3p3/2  3/2  -2   3      -2.03685592         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.024
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150846     -2312162.621    -0.990
   8   1s1/2  1/2  -1   1    -430.22150902      2312162.603     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06576245      -209110.783    -0.998
   8   2s1/2  1/2  -1   3     -48.06587430       209110.160     0.998
                                                     -0.623     0.000

   8   2p3/2 -3/2  -2   9     -40.12047518       -35186.926    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050439       -11727.598    -0.333
   8   2p1/2 -1/2   1   5     -40.75413316       -61885.004     0.332
   8   2p3/2  1/2  -2   3     -40.12053360        11730.318     0.333
   8   2p1/2  1/2   1   3     -40.75410460        61882.391    -0.331
   8   2p3/2  3/2  -2   2     -40.12056281        35186.821     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353450       -29954.596    -1.000
   8   3s1/2  1/2  -1   3      -4.50379665        29954.867     1.000
                                                      0.271    -0.000

   8   3p3/2 -3/2  -2  14      -2.39576974        -4288.373    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585447        -1425.485    -0.336
   8   3p1/2 -1/2   1   5      -2.47273518        -7573.079     0.336
   8   3p3/2  1/2  -2   3      -2.39593938         1433.490     0.330
   8   3p1/2  1/2   1   3      -2.47264987         7565.013    -0.330
   8   3p3/2  3/2  -2   3      -2.39602448         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.368
                                      (S)            -0.370
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295750
                  INT       -0.0341295750     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000033142
                  INT       -0.0000033142     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001220
                  INT        0.0000001220     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119176604
                  INT       -0.0119176604     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000318290
                  INT       -0.0000318290     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014904
                  INT       -0.0000014904     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771823
                  INT        0.0100771823     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000738281
                  INT       -0.0000738281     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012216
                  INT        0.0000012216     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370940
                  INT        0.0164370940     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000633586
                  INT       -0.0000633586     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002467
                  INT       -0.0000002467     RAT   1.0000000003
 IT   5  charge   DNS       -0.0338885038
                  INT       -0.0338885038     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000056387
                  INT       -0.0000056387     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000291
                  INT        0.0000000291     RAT   0.9999999985
 IT   6  charge   DNS       -0.0561977024
                  INT       -0.0561977024     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000185851
                  INT       -0.0000185851     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000948
                  INT        0.0000000948     RAT   1.0000000003
 IT   7  charge   DNS       -0.0559626793
                  INT       -0.0559626793     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000053323
                  INT       -0.0000053323     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018201
                  INT       -0.0000018201     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413475
                  INT       -0.0452413475     RAT   1.0000000000
 IT   8  spin     DNS        0.0000959038
                  INT        0.0000959038     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000101562
                  INT       -0.0000101562     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998049
 <SCF>:     TOTDOSEF    27.2891460130  TOTDOSEFX   27.2891460130

 <CHRDNS>:  TOTNOS       8.9999998049  DQ          -0.0000001951
 <CHRDNS>:  TOTDOS      27.2891460130  TOTDOSX     27.2891460130


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086937


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0016   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0146  -0.0003   0.00080 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0144  -0.0003   0.00079 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0044  -0.0009   0.00021  0.00001     0.01 cor    0.08
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0041  -0.0009   0.00021  0.00001    -0.08 v+c   -0.00
 E_band         2.88150042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0044  -0.0013  -0.00016  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0048  -0.0014  -0.00016  0.00001    -0.11 v+c    0.02
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0005  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0051  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0056  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0097   0.0003  -0.00036 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0102   0.0002  -0.00037 -0.00001     0.01 v+c   -0.02
 E_band         2.79585626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.37
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0190   0.0038   0.00104 -0.00006    -0.04 cor   -0.37
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0195   0.0038   0.00103 -0.00006     0.17 v+c   -0.20
 E_band         3.44867790 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956325 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339322385611     
 <SCF>:   QEL    21.894359272865323     
 <SCF>:   QEL    22.985998645498164     
 <SCF>:   QEL    24.062957393314274     
 <SCF>:   QEL    13.017555186285964     
 <SCF>:   QEL    21.942435724958063     
 <SCF>:   QEL    23.032462380272165     
 <SCF>:   QEL    24.112571663807266     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.5729D-07     B =  7.8846D-07
     rms-error for type  2:  V =  2.9120D-07     B =  1.3388D-06
     rms-error for type  3:  V =  4.9867D-07     B =  7.2220D-07
     rms-error for type  4:  V =  1.0985D-06     B =  3.7387D-06
     rms-error for type  5:  V =  8.4404D-08     B =  1.6611D-07
     rms-error for type  6:  V =  8.8479D-07     B =  1.0450D-06
     rms-error for type  7:  V =  1.4194D-07     B =  2.5359D-06
     rms-error for type  8:  V =  1.8159D-06     B =  1.0468D-05
     iter. 224     average:  V =  1.8159D-06     B =  1.0468D-05

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 224 ERR 0.182E-05 0.105E-04 EF  0.70087  0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202540     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754119
          Cr     8  24   2  p  3/2     -40.120519     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633808      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633776       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048080       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048045        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122083        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122069        -1181.227    -0.333
   1   2p1/2 -1/2   1   6      -3.99354056        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122056         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354070         6004.812    -0.333
   1   2p3/2  3/2  -2   2      -3.96122042         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635086     -1761355.709    -0.992
   2   1s1/2  1/2  -1   1    -355.61635070      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670595      -154130.084    -0.999
   2   2s1/2  1/2  -1   2     -38.12670082       154130.111     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958240       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958103        -8615.580    -0.333
   2   2p1/2 -1/2   1   5     -31.68258166       -45068.144     0.332
   2   2p3/2  1/2  -2   2     -31.25957966         8615.440     0.333
   2   2p1/2  1/2   1   2     -31.68258301        45068.280    -0.332
   2   2p3/2  3/2  -2   2     -31.25957829        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466913       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465414        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290237        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289743         -988.800    -0.333
   2   3p1/2 -1/2   1   5      -1.68097256        -5185.615     0.333
   2   3p3/2  1/2  -2   3      -1.63289249          988.287     0.334
   2   3p1/2  1/2   1   3      -1.68097751         5186.130    -0.333
   2   3p3/2  3/2  -2   3      -1.63288755         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701184     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701164      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232290      -180157.966    -0.998
   3   2s1/2  1/2  -1   2     -42.98230178       180158.082     0.998
                                                      0.116    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639373       -30276.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638818       -10092.313    -0.333
   3   2p1/2 -1/2   1   5     -36.10667545       -53013.266     0.332
   3   2p3/2  1/2  -2   2     -35.58638262        10091.771     0.333
   3   2p1/2  1/2   1   2     -36.10668089        53013.788    -0.332
   3   2p3/2  3/2  -2   2     -35.58637707        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92950983       -25385.649    -1.000
   3   3s1/2  1/2  -1   3      -3.92945486        25385.613     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -2.01205560        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203765        -1200.427    -0.332
   3   3p1/2 -1/2   1   5      -2.07343564        -6320.195     0.332
   3   3p3/2  1/2  -2   3      -2.01201971         1198.654     0.334
   3   3p1/2  1/2   1   3      -2.07345364         6321.976    -0.334
   3   3p3/2  3/2  -2   3      -2.01200178         3598.614     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253999     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20253961      2312159.040     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812009      -209108.709    -0.998
   4   2s1/2  1/2  -1   2     -48.04808154       209108.923     0.998
                                                      0.214    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272588       -35186.426    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271579       -11729.285    -0.333
   4   2p1/2 -1/2   1   5     -40.73629669       -61882.490     0.332
   4   2p3/2  1/2  -2   2     -40.10270570        11728.345     0.333
   4   2p1/2  1/2   1   2     -40.73630656        61883.393    -0.332
   4   2p3/2  3/2  -2   2     -40.10269561        35186.463     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782209       -29938.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48773135        29938.737     1.000
                                                     -0.091     0.000

   4   3p3/2 -3/2  -2  13      -2.38088788        -4284.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085843        -1429.426    -0.332
   4   3p1/2 -1/2   1   5      -2.45752940        -7560.415     0.332
   4   3p3/2  1/2  -2   3      -2.38082900         1426.651     0.334
   4   3p1/2  1/2   1   3      -2.45755895         7563.210    -0.334
   4   3p3/2  3/2  -2   3      -2.38079960         4284.098     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000011

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524746      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524756       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173776       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173779        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269823        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269824        -1182.499    -0.333
   5   2p1/2 -1/2   1   6      -4.01505605        -6011.261     0.333
   5   2p3/2  1/2  -2   2      -3.98269825         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505605         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269825         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999918     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999898      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295522      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295474       154128.599     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555832       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555817        -8615.282    -0.333
   6   2p1/2 -1/2   1   5     -31.71854595       -45066.943     0.332
   6   2p3/2  1/2  -2   7     -31.29555802         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71854610        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555786        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335211       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335054        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934312        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934255         -991.875    -0.333
   6   3p1/2 -1/2   1   5      -1.70762460        -5202.722     0.333
   6   3p3/2  1/2  -2   2      -1.65934199          991.816     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.780    -0.333
   6   3p3/2  3/2  -2   2      -1.65934142         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756503     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756491      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356737      -180158.122    -0.998
   7   2s1/2  1/2  -1   2     -43.01357382       180158.086     0.998
                                                     -0.036     0.000

   7   2p3/2 -3/2  -2   9     -35.61754925       -30275.967    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755093       -10091.906    -0.333
   7   2p1/2 -1/2   1   5     -36.13784175       -53013.305     0.332
   7   2p3/2  1/2  -2   2     -35.61755260        10092.069     0.333
   7   2p1/2  1/2   1   2     -36.13784011        53013.149    -0.332
   7   2p3/2  3/2  -2   2     -35.61755427        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582909       -25417.391    -1.000
   7   3s1/2  1/2  -1   3      -3.95584563        25417.403     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.03683977        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684512        -1201.866    -0.333
   7   3p1/2 -1/2   1   5      -2.09842657        -6334.562     0.333
   7   3p3/2  1/2  -2   3      -2.03685048         1202.394     0.333
   7   3p1/2  1/2   1   3      -2.09842119         6334.030    -0.333
   7   3p3/2  3/2  -2   3      -2.03685583         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.024
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150877     -2312162.621    -0.990
   8   1s1/2  1/2  -1   1    -430.22150932      2312162.603     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06576305      -209110.781    -0.998
   8   2s1/2  1/2  -1   3     -48.06587393       209110.163     0.998
                                                     -0.617     0.000

   8   2p3/2 -3/2  -2   9     -40.12047570       -35186.925    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050465       -11727.610    -0.333
   8   2p1/2 -1/2   1   5     -40.75413317       -61884.993     0.332
   8   2p3/2  1/2  -2   3     -40.12053360        11730.306     0.333
   8   2p1/2  1/2   1   3     -40.75410486        61882.402    -0.331
   8   2p3/2  3/2  -2   2     -40.12056256        35186.821     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50353565       -29954.597    -1.000
   8   3s1/2  1/2  -1   3      -4.50379551        29954.866     1.000
                                                      0.269    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577086        -4288.373    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585485        -1425.519    -0.336
   8   3p1/2 -1/2   1   5      -2.47273481        -7573.044     0.336
   8   3p3/2  1/2  -2   3      -2.39593902         1433.454     0.330
   8   3p1/2  1/2   1   3      -2.47265025         7565.048    -0.330
   8   3p3/2  3/2  -2   3      -2.39602338         4288.434     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.365
                                      (S)            -0.366
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295780
                  INT       -0.0341295780     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032861
                  INT       -0.0000032861     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001210
                  INT        0.0000001210     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119176481
                  INT       -0.0119176481     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000315459
                  INT       -0.0000315459     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014777
                  INT       -0.0000014777     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771803
                  INT        0.0100771803     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000731670
                  INT       -0.0000731670     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012103
                  INT        0.0000012103     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370838
                  INT        0.0164370838     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000627986
                  INT       -0.0000627986     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002438
                  INT       -0.0000002438     RAT   1.0000000001
 IT   5  charge   DNS       -0.0338885056
                  INT       -0.0338885056     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000055893
                  INT       -0.0000055893     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000288
                  INT        0.0000000288     RAT   0.9999999999
 IT   6  charge   DNS       -0.0561977094
                  INT       -0.0561977094     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000184270
                  INT       -0.0000184270     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000937
                  INT        0.0000000937     RAT   1.0000000002
 IT   7  charge   DNS       -0.0559626905
                  INT       -0.0559626905     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000053039
                  INT       -0.0000053039     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018035
                  INT       -0.0000018035     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413635
                  INT       -0.0452413635     RAT   1.0000000000
 IT   8  spin     DNS        0.0000950376
                  INT        0.0000950376     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000100667
                  INT       -0.0000100667     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000072
 <SCF>:     TOTDOSEF    27.2891434964  TOTDOSEFX   27.2891434964

 <CHRDNS>:  TOTNOS       9.0000000072  DQ           0.0000000072
 <CHRDNS>:  TOTDOS      27.2891434964  TOTDOSX     27.2891434964


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086937


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0015   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4547   2.6102   -0.0144  -0.0003   0.00079 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0143  -0.0003   0.00079 -0.00001    -0.05 v+c   -0.03
 E_band         2.23388640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0044  -0.0009   0.00021  0.00001     0.01 cor    0.08
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0041  -0.0009   0.00021  0.00001    -0.08 v+c   -0.00
 E_band         2.88150042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.13
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0043  -0.0013  -0.00016  0.00001     0.01 cor    0.13
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0047  -0.0014  -0.00016  0.00001    -0.11 v+c    0.02
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0005  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0051  -0.0000  -0.00025  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0055  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.15475349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0096   0.0003  -0.00036 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0101   0.0002  -0.00037 -0.00001     0.01 v+c   -0.02
 E_band         2.79585626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.37
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0188   0.0037   0.00103 -0.00006    -0.04 cor   -0.36
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7562   6.1126    0.0193   0.0038   0.00102 -0.00006     0.17 v+c   -0.20
 E_band         3.44867789 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956325 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339315871604     
 <SCF>:   QEL    21.894359293975960     
 <SCF>:   QEL    22.985998652454249     
 <SCF>:   QEL    24.062957386579701     
 <SCF>:   QEL    13.017555202025079     
 <SCF>:   QEL    21.942435730305668     
 <SCF>:   QEL    23.032462380842695     
 <SCF>:   QEL    24.112571661692890     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.0365D-07     B =  8.4007D-07
     rms-error for type  2:  V =  1.4896D-07     B =  1.3003D-06
     rms-error for type  3:  V =  4.0088D-07     B =  7.2509D-07
     rms-error for type  4:  V =  1.1577D-06     B =  3.6950D-06
     rms-error for type  5:  V =  2.9182D-07     B =  2.0866D-07
     rms-error for type  6:  V =  8.7059D-07     B =  1.0163D-06
     rms-error for type  7:  V =  1.8201D-07     B =  2.5548D-06
     rms-error for type  8:  V =  1.8589D-06     B =  1.0430D-05
     iter. 225     average:  V =  1.8589D-06     B =  1.0430D-05

     execution time for last iteration        13.405 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 225 ERR 0.186E-05 0.104E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202540     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065819     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754119
          Cr     8  24   2  p  3/2     -40.120519     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633807      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633776       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048078       -23336.122    -1.000
   1   2s1/2  1/2  -1   2      -6.75048045        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122081        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122068        -1181.227    -0.333
   1   2p1/2 -1/2   1   6      -3.99354056        -6004.787     0.333
   1   2p3/2  1/2  -2   2      -3.96122055         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99354069         6004.811    -0.333
   1   2p3/2  3/2  -2   2      -3.96122042         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635093     -1761355.709    -0.992
   2   1s1/2  1/2  -1   1    -355.61635077      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670586      -154130.085    -0.999
   2   2s1/2  1/2  -1   2     -38.12670099       154130.111     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958234       -25846.528    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958104        -8615.577    -0.333
   2   2p1/2 -1/2   1   5     -31.68258174       -45068.148     0.332
   2   2p3/2  1/2  -2   2     -31.25957974         8615.443     0.333
   2   2p1/2  1/2   1   2     -31.68258302        45068.277    -0.332
   2   2p3/2  3/2  -2   2     -31.25957843        25846.532     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466878       -21218.279    -1.000
   2   3s1/2  1/2  -1   3      -3.36465450        21218.275     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63290203        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289732         -988.788    -0.333
   2   3p1/2 -1/2   1   5      -1.68097269        -5185.628     0.333
   2   3p3/2  1/2  -2   3      -1.63289261          988.299     0.333
   2   3p1/2  1/2   1   3      -1.68097740         5186.117    -0.333
   2   3p3/2  3/2  -2   3      -1.63288791         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701193     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701174      2023733.264     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98232241      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.98230239       180158.079     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639336       -30276.116    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638809       -10092.299    -0.333
   3   2p1/2 -1/2   1   5     -36.10667565       -53013.279     0.332
   3   2p3/2  1/2  -2   2     -35.58638283        10091.785     0.333
   3   2p1/2  1/2   1   2     -36.10668081        53013.774    -0.332
   3   2p3/2  3/2  -2   2     -35.58637756        30276.135     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92950841       -25385.648    -1.000
   3   3s1/2  1/2  -1   3      -3.92945630        25385.614     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.01205421        -3598.623    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203719        -1200.381    -0.332
   3   3p1/2 -1/2   1   5      -2.07343613        -6320.242     0.332
   3   3p3/2  1/2  -2   3      -2.01202019         1198.701     0.334
   3   3p1/2  1/2   1   3      -2.07345318         6321.930    -0.334
   3   3p3/2  3/2  -2   3      -2.01200320         3598.615     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000016

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20254006     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20253971      2312159.039     0.990
                                                      0.006    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811907      -209108.715    -0.998
   4   2s1/2  1/2  -1   2     -48.04808270       209108.917     0.998
                                                      0.202    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272509       -35186.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271557       -11729.258    -0.333
   4   2p1/2 -1/2   1   5     -40.73629704       -61882.516     0.332
   4   2p3/2  1/2  -2   2     -40.10270606        11728.372     0.333
   4   2p1/2  1/2   1   2     -40.73630635        61883.367    -0.332
   4   2p3/2  3/2  -2   2     -40.10269654        35186.462     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48781954       -29938.825    -1.000
   4   3s1/2  1/2  -1   3      -4.48773393        29938.739     1.000
                                                     -0.086     0.000

   4   3p3/2 -3/2  -2  13      -2.38088539        -4284.117    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085761        -1429.347    -0.332
   4   3p1/2 -1/2   1   5      -2.45753024        -7560.494     0.332
   4   3p3/2  1/2  -2   3      -2.38082985         1426.729     0.334
   4   3p1/2  1/2   1   3      -2.45755813         7563.131    -0.334
   4   3p3/2  3/2  -2   3      -2.38080211         4284.098     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.122
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000010

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524753      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524761       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173780       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173782        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269827        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269828        -1182.499    -0.333
   5   2p1/2 -1/2   1   6      -4.01505609        -6011.261     0.333
   5   2p3/2  1/2  -2   2      -3.98269828         1182.500     0.333
   5   2p1/2  1/2   1   2      -4.01505608         6011.260    -0.333
   5   2p3/2  3/2  -2   1      -3.98269828         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999914     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999895      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295523      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295477       154128.599     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555833       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555818        -8615.282    -0.333
   6   2p1/2 -1/2   1   5     -31.71854597       -45066.943     0.332
   6   2p3/2  1/2  -2   2     -31.29555803         8615.267     0.333
   6   2p1/2  1/2   1   2     -31.71854612        45066.958    -0.332
   6   2p3/2  3/2  -2   1     -31.29555788        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335210       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335059        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934311        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.874    -0.333
   6   3p1/2 -1/2   1   5      -1.70762463        -5202.723     0.333
   6   3p3/2  1/2  -2   2      -1.65934202          991.817     0.333
   6   3p1/2  1/2   1   2      -1.70762517         5202.779    -0.333
   6   3p3/2  3/2  -2   2      -1.65934148         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756498     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756486      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356758      -180158.121    -0.998
   7   2s1/2  1/2  -1   2     -43.01357364       180158.087     0.998
                                                     -0.034     0.000

   7   2p3/2 -3/2  -2   9     -35.61754941       -30275.966    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755098       -10091.911    -0.333
   7   2p1/2 -1/2   1   5     -36.13784171       -53013.301     0.332
   7   2p3/2  1/2  -2   2     -35.61755256        10092.064     0.333
   7   2p1/2  1/2   1   2     -36.13784017        53013.153    -0.332
   7   2p3/2  3/2  -2   2     -35.61755413        30275.961     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95582961       -25417.391    -1.000
   7   3s1/2  1/2  -1   3      -3.95584514        25417.403     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684027        -3606.388    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684530        -1201.882    -0.333
   7   3p1/2 -1/2   1   5      -2.09842642        -6334.546     0.333
   7   3p3/2  1/2  -2   3      -2.03685033         1202.378     0.333
   7   3p1/2  1/2   1   3      -2.09842137         6334.046    -0.333
   7   3p3/2  3/2  -2   3      -2.03685536         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150917     -2312162.621    -0.990
   8   1s1/2  1/2  -1   1    -430.22150970      2312162.604     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06576600      -209110.766    -0.998
   8   2s1/2  1/2  -1   3     -48.06587134       209110.179     0.998
                                                     -0.586     0.000

   8   2p3/2 -3/2  -2   9     -40.12047807       -35186.923    -0.998
   8   2p3/2 -1/2  -2   3     -40.12050558       -11727.677    -0.333
   8   2p1/2 -1/2   1   5     -40.75413267       -61884.928     0.332
   8   2p3/2  1/2  -2   3     -40.12053308        11730.239     0.333
   8   2p1/2  1/2   1   3     -40.75410577        61882.467    -0.331
   8   2p3/2  3/2  -2   2     -40.12056059        35186.824     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50354216       -29954.604    -1.000
   8   3s1/2  1/2  -1   3      -4.50378903        29954.859     1.000
                                                      0.256    -0.000

   8   3p3/2 -3/2  -2  14      -2.39577719        -4288.374    -1.000
   8   3p3/2 -1/2  -2   3      -2.39585699        -1425.716    -0.336
   8   3p1/2 -1/2   1   5      -2.47273269        -7572.846     0.336
   8   3p3/2  1/2  -2   3      -2.39593695         1433.254     0.330
   8   3p1/2  1/2   1   3      -2.47265236         7565.250    -0.330
   8   3p3/2  3/2  -2   3      -2.39601708         4288.432     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.346
                                      (S)            -0.348
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000023


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295816
                  INT       -0.0341295816     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000031270
                  INT       -0.0000031270     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001149
                  INT        0.0000001149     RAT   1.0000000005
 IT   2  charge   DNS       -0.0119176321
                  INT       -0.0119176321     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000299427
                  INT       -0.0000299427     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014055
                  INT       -0.0000014055     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771780
                  INT        0.0100771780     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000694251
                  INT       -0.0000694251     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011463
                  INT        0.0000011463     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370730
                  INT        0.0164370730     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000596262
                  INT       -0.0000596262     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002280
                  INT       -0.0000002280     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885075
                  INT       -0.0338885075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000053094
                  INT       -0.0000053094     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000269
                  INT        0.0000000269     RAT   1.0000000004
 IT   6  charge   DNS       -0.0561977189
                  INT       -0.0561977189     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000175273
                  INT       -0.0000175273     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000875
                  INT        0.0000000875     RAT   1.0000000000
 IT   7  charge   DNS       -0.0559627062
                  INT       -0.0559627062     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000051327
                  INT       -0.0000051327     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000017096
                  INT       -0.0000017096     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452413962
                  INT       -0.0452413962     RAT   1.0000000000
 IT   8  spin     DNS        0.0000901401
                  INT        0.0000901401     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000095593
                  INT       -0.0000095593     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002198
 <SCF>:     TOTDOSEF    27.2891410064  TOTDOSEFX   27.2891410064

 <CHRDNS>:  TOTNOS       9.0000002198  DQ           0.0000002198
 <CHRDNS>:  TOTDOS      27.2891410064  TOTDOSX     27.2891410064


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000022 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.3712   1.5323    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0015   0.0000  -0.00001 -0.00000    -0.03 v+c   -0.03
 E_band         1.28607634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0137  -0.0002   0.00075 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0136  -0.0003   0.00075 -0.00001    -0.05 v+c   -0.02
 E_band         2.23388635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0042  -0.0008   0.00020  0.00001     0.01 cor    0.08
  f    0.3474   0.0633    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0039  -0.0008   0.00020  0.00001    -0.08 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.12
  p    2.0648   0.7643    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0041  -0.0012  -0.00015  0.00001     0.01 cor    0.12
  f    0.3357   0.0605    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0045  -0.0013  -0.00015  0.00001    -0.10 v+c    0.02
 E_band         3.50840707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0002   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.3040   1.5378    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0005  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.25933444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0048  -0.0000  -0.00023  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0052  -0.0001  -0.00024  0.00000    -0.01 v+c   -0.01
 E_band         2.15475348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6104   0.7912    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0091   0.0002  -0.00034 -0.00001    -0.00 cor   -0.02
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0095   0.0002  -0.00035 -0.00001     0.01 v+c   -0.02
 E_band         2.79585624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.20 s     -0.35
  p    1.6030   0.8217    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6486   4.6092    0.0178   0.0035   0.00097 -0.00006    -0.04 cor   -0.35
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0183   0.0036   0.00097 -0.00006     0.16 v+c   -0.19
 E_band         3.44867787 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0003           -0.00001
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339281335065     
 <SCF>:   QEL    21.894359239109139     
 <SCF>:   QEL    22.985998638803071     
 <SCF>:   QEL    24.062957372695216     
 <SCF>:   QEL    13.017555251472947     
 <SCF>:   QEL    21.942435765669483     
 <SCF>:   QEL    23.032462400733422     
 <SCF>:   QEL    24.112571672946817     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  4.7424D-07     B =  9.8886D-07
     rms-error for type  2:  V =  3.7332D-07     B =  1.0990D-06
     rms-error for type  3:  V =  2.9940D-07     B =  7.3676D-07
     rms-error for type  4:  V =  1.0789D-06     B =  3.6031D-06
     rms-error for type  5:  V =  8.5149D-07     B =  4.1264D-07
     rms-error for type  6:  V =  7.1081D-07     B =  8.8348D-07
     rms-error for type  7:  V =  2.8680D-07     B =  2.5891D-06
     rms-error for type  8:  V =  1.8134D-06     B =  1.0005D-05
     iter. 226     average:  V =  1.8134D-06     B =  1.0005D-05

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 226 ERR 0.181E-05 0.100E-04 EF  0.70087 -0.00000 D  27.289 M   0.0003  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126704     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027012     2     2    core     -
          V      3  23   2  s  1/2     -42.982313     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586386     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202540     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065819     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754119
          Cr     8  24   2  p  3/2     -40.120520     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633794      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633772       345271.216     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048069       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048044        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122070        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122060        -1181.224    -0.333
   1   2p1/2 -1/2   1   6      -3.99354051        -6004.790     0.333
   1   2p3/2  1/2  -2   2      -3.96122051         1181.206     0.333
   1   2p1/2  1/2   1   2      -3.99354061         6004.808    -0.333
   1   2p3/2  3/2  -2   2      -3.96122041         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635088     -1761355.709    -0.992
   2   1s1/2  1/2  -1   1    -355.61635077      1761355.709     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670524      -154130.089    -0.999
   2   2s1/2  1/2  -1   2     -38.12670179       154130.107     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958185       -25846.528    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958093        -8615.557    -0.333
   2   2p1/2 -1/2   1   5     -31.68258200       -45068.167     0.332
   2   2p3/2  1/2  -2   6     -31.25958001         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.68258291        45068.258    -0.332
   2   2p3/2  3/2  -2   2     -31.25957909        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466674       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465666        21218.276     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63290000        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289668         -988.716    -0.333
   2   3p1/2 -1/2   1   5      -1.68097343        -5185.700     0.333
   2   3p3/2  1/2  -2   3      -1.63289335          988.371     0.333
   2   3p1/2  1/2   1   3      -1.68097676         5186.046    -0.333
   2   3p3/2  3/2  -2   3      -1.63289003         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701191     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701176      2023733.263     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231938      -180157.987    -0.998
   3   2s1/2  1/2  -1   2     -42.98230567       180158.062     0.998
                                                      0.075    -0.000

   3   2p3/2 -3/2  -2   9     -35.58639098       -30276.119    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638738       -10092.218    -0.333
   3   2p1/2 -1/2   1   5     -36.10667658       -53013.357     0.332
   3   2p3/2  1/2  -2   7     -35.58638377        10091.866     0.333
   3   2p1/2  1/2   1   2     -36.10668011        53013.696    -0.332
   3   2p3/2  3/2  -2   2     -35.58638017        30276.132     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92950026       -25385.643    -1.000
   3   3s1/2  1/2  -1   3      -3.92946460        25385.620     1.000
                                                     -0.023     0.000

   3   3p3/2 -3/2  -2  14      -2.01204622        -3598.621    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203458        -1200.115    -0.333
   3   3p1/2 -1/2   1   5      -2.07343888        -6320.509     0.333
   3   3p3/2  1/2  -2   3      -2.01202294         1198.965     0.334
   3   3p1/2  1/2   1   3      -2.07345055         6321.664    -0.334
   3   3p3/2  3/2  -2   3      -2.01201131         3598.616     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253997     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253973      2312159.038     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04811295      -209108.750    -0.998
   4   2s1/2  1/2  -1   2     -48.04808919       209108.881     0.998
                                                      0.132    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272032       -35186.433    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271409       -11729.105    -0.333
   4   2p1/2 -1/2   1   5     -40.73629882       -61882.663     0.332
   4   2p3/2  1/2  -2   2     -40.10270787        11728.525     0.333
   4   2p1/2  1/2   1   2     -40.73630491        61883.220    -0.332
   4   2p3/2  3/2  -2   2     -40.10270165        35186.456     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48780481       -29938.810    -1.000
   4   3s1/2  1/2  -1   3      -4.48774881        29938.755     1.000
                                                     -0.056     0.000

   4   3p3/2 -3/2  -2  13      -2.38087107        -4284.114    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085289        -1428.893    -0.333
   4   3p1/2 -1/2   1   5      -2.45753512        -7560.952     0.332
   4   3p3/2  1/2  -2   3      -2.38083473         1427.180     0.334
   4   3p1/2  1/2   1   3      -2.45755336         7562.677    -0.334
   4   3p3/2  3/2  -2   3      -2.38081657         4284.102     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.080
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524776      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524780       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173791       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173790        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269839        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269838        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505618        -6011.260     0.333
   5   2p3/2  1/2  -2   6      -3.98269837         1182.499     0.333
   5   2p1/2  1/2   1   2      -4.01505619         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269836         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999920     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999906      1761353.555     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295537      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295500       154128.599     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555846       -25845.822    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555834        -8615.280    -0.333
   6   2p1/2 -1/2   1   5     -31.71854616       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555823         8615.268     0.333
   6   2p1/2  1/2   1   2     -31.71854628        45066.956    -0.332
   6   2p3/2  3/2  -2   1     -31.29555811        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335204       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335085        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934301        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934259         -991.867    -0.333
   6   3p1/2 -1/2   1   5      -1.70762479        -5202.730     0.333
   6   3p3/2  1/2  -2   2      -1.65934217          991.824     0.333
   6   3p1/2  1/2   1   2      -1.70762520         5202.773    -0.333
   6   3p3/2  3/2  -2   2      -1.65934175         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756504     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756496      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356890      -180158.114    -0.998
   7   2s1/2  1/2  -1   2     -43.01357268       180158.093     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.61755047       -30275.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755145       -10091.940    -0.333
   7   2p1/2 -1/2   1   5     -36.13784159       -53013.273     0.332
   7   2p3/2  1/2  -2   6     -35.61755243        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.13784063        53013.181    -0.332
   7   2p3/2  3/2  -2   2     -35.61755340        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583263       -25417.394    -1.000
   7   3s1/2  1/2  -1   3      -3.95584229        25417.401     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684321        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684633        -1201.976    -0.333
   7   3p1/2 -1/2   1   5      -2.09842554        -6334.451     0.333
   7   3p3/2  1/2  -2   3      -2.03684945         1202.284     0.333
   7   3p1/2  1/2   1   3      -2.09842241         6334.141    -0.333
   7   3p3/2  3/2  -2   3      -2.03685258         3606.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150920     -2312162.618    -0.990
   8   1s1/2  1/2  -1   1    -430.22150957      2312162.606     0.990
                                                     -0.012     0.000

   8   2s1/2 -1/2  -1   7     -48.06578228      -209110.676    -0.998
   8   2s1/2  1/2  -1   2     -48.06585543       209110.269     0.998
                                                     -0.407     0.000

   8   2p3/2 -3/2  -2   9     -40.12049086       -35186.908    -0.998
   8   2p3/2 -1/2  -2   4     -40.12050996       -11728.069    -0.333
   8   2p1/2 -1/2   1   5     -40.75412873       -61884.552     0.332
   8   2p3/2  1/2  -2   3     -40.12052906        11729.847     0.333
   8   2p1/2  1/2   1   3     -40.75411006        61882.844    -0.332
   8   2p3/2  3/2  -2   2     -40.12054816        35186.839     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50357998       -29954.643    -1.000
   8   3s1/2  1/2  -1   3      -4.50375135        29954.821     1.000
                                                      0.178    -0.000

   8   3p3/2 -3/2  -2  14      -2.39581395        -4288.383    -1.000
   8   3p3/2 -1/2  -2   3      -2.39586937        -1426.860    -0.335
   8   3p1/2 -1/2   1   5      -2.47272039        -7571.694     0.335
   8   3p3/2  1/2  -2   3      -2.39592488         1432.092     0.331
   8   3p1/2  1/2   1   3      -2.47266463         7566.421    -0.331
   8   3p3/2  3/2  -2   3      -2.39598046         4288.423     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.240
                                      (S)            -0.241
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000016


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295980
                  INT       -0.0341295980     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000021982
                  INT       -0.0000021982     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000794
                  INT        0.0000000794     RAT   1.0000000000
 IT   2  charge   DNS       -0.0119175551
                  INT       -0.0119175551     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000206442
                  INT       -0.0000206442     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009840
                  INT       -0.0000009840     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771659
                  INT        0.0100771659     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000477272
                  INT       -0.0000477272     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007773
                  INT        0.0000007773     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370237
                  INT        0.0164370237     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000411969
                  INT       -0.0000411969     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001360
                  INT       -0.0000001360     RAT   1.0000000003
 IT   5  charge   DNS       -0.0338885159
                  INT       -0.0338885159     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000036824
                  INT       -0.0000036824     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000159
                  INT        0.0000000159     RAT   0.9999999967
 IT   6  charge   DNS       -0.0561977617
                  INT       -0.0561977617     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000122822
                  INT       -0.0000122822     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000520
                  INT        0.0000000520     RAT   0.9999999999
 IT   7  charge   DNS       -0.0559627785
                  INT       -0.0559627785     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000040992
                  INT       -0.0000040992     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011633
                  INT       -0.0000011633     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415424
                  INT       -0.0452415424     RAT   1.0000000000
 IT   8  spin     DNS        0.0000617742
                  INT        0.0000617742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000066115
                  INT       -0.0000066115     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011920
 <SCF>:     TOTDOSEF    27.2891302103  TOTDOSEFX   27.2891302103

 <CHRDNS>:  TOTNOS       9.0000011920  DQ           0.0000011920
 <CHRDNS>:  TOTDOS      27.2891302103  TOTDOSX     27.2891302103


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000119 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70086932


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.3712   1.5323    0.0003  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0010   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28607619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0094  -0.0002   0.00052 -0.00000    -0.00 cor    0.02
  f    0.3589   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2586   3.8944   -0.0093  -0.0002   0.00051 -0.00000    -0.03 v+c   -0.02
 E_band         2.23388615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    2.1337   0.7211    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0029  -0.0006   0.00014  0.00001     0.00 cor    0.05
  f    0.3474   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0027  -0.0006   0.00014  0.00001    -0.05 v+c   -0.00
 E_band         2.88150016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.08
  p    2.0648   0.7643    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0027  -0.0008  -0.00009  0.00001     0.01 cor    0.08
  f    0.3357   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0029  -0.0009  -0.00009  0.00001    -0.07 v+c    0.01
 E_band         3.50840680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0001   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.3040   1.5378    0.0003  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0003  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.25933434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0032  -0.0000  -0.00016  0.00000     0.00 cor    0.00
  f    0.3233   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0035  -0.0001  -0.00017  0.00000    -0.01 v+c   -0.00
 E_band         2.15475341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.6104   0.7912    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0062   0.0002  -0.00023 -0.00001    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0065   0.0001  -0.00024 -0.00001     0.00 v+c   -0.01
 E_band         2.79585608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.24
  p    1.6030   0.8217    0.0002   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0123   0.0025   0.00068 -0.00004    -0.03 cor   -0.24
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0126   0.0025   0.00067 -0.00004     0.11 v+c   -0.13
 E_band         3.44867782 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0002           -0.00001
 E_band         4.87956290 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339167528089     
 <SCF>:   QEL    21.894359127577140     
 <SCF>:   QEL    22.985998576948774     
 <SCF>:   QEL    24.062957251498947     
 <SCF>:   QEL    13.017555349147107     
 <SCF>:   QEL    21.942435877398683     
 <SCF>:   QEL    23.032462416861478     
 <SCF>:   QEL    24.112571883230423     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  5.6329D-07     B =  1.5644D-06
     rms-error for type  2:  V =  4.6089D-07     B =  5.2617D-07
     rms-error for type  3:  V =  3.3287D-07     B =  6.4852D-07
     rms-error for type  4:  V =  1.5796D-06     B =  3.4215D-06
     rms-error for type  5:  V =  1.7641D-06     B =  1.3454D-06
     rms-error for type  6:  V =  5.7252D-07     B =  3.5521D-07
     rms-error for type  7:  V =  1.0651D-06     B =  2.7978D-06
     rms-error for type  8:  V =  2.9680D-06     B =  7.1910D-06
     iter. 227     average:  V =  2.9680D-06     B =  7.1910D-06

     execution time for last iteration        13.410 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 227 ERR 0.297E-05 0.719E-05 EF  0.70087 -0.00000 D  27.289 M   0.0002  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736302
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649999     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057565     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221507     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754119
          Cr     8  24   2  p  3/2     -40.120519     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633784      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633766       345271.216     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048064       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048044        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122064        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122056        -1181.222    -0.333
   1   2p1/2 -1/2   1   6      -3.99354049        -6004.792     0.333
   1   2p3/2  1/2  -2   2      -3.96122048         1181.208     0.333
   1   2p1/2  1/2   1   2      -3.99354057         6004.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96122040         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61635044     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61635035      1761355.709     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670479      -154130.090    -0.999
   2   2s1/2  1/2  -1   2     -38.12670205       154130.104     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958143       -25846.528    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958070        -8615.547    -0.333
   2   2p1/2 -1/2   1   5     -31.68258196       -45068.176     0.332
   2   2p3/2  1/2  -2   6     -31.25957997         8615.472     0.333
   2   2p1/2  1/2   1   2     -31.68258268        45068.248    -0.332
   2   2p3/2  3/2  -2   2     -31.25957923        25846.531     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466574       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465771        21218.276     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.63289902        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289637         -988.681    -0.333
   2   3p1/2 -1/2   1   5      -1.68097379        -5185.735     0.333
   2   3p3/2  1/2  -2   3      -1.63289372          988.406     0.333
   2   3p1/2  1/2   1   3      -1.68097645         5186.010    -0.333
   2   3p3/2  3/2  -2   3      -1.63289107         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701139     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701128      2023733.263     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231773      -180157.994    -0.998
   3   2s1/2  1/2  -1   2     -42.98230706       180158.053     0.998
                                                      0.058    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638961       -30276.120    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638681       -10092.179    -0.333
   3   2p1/2 -1/2   1   5     -36.10667679       -53013.394     0.332
   3   2p3/2  1/2  -2   7     -35.58638400        10091.905     0.333
   3   2p1/2  1/2   1   2     -36.10667955        53013.658    -0.332
   3   2p3/2  3/2  -2   2     -35.58638119        30276.130     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92949634       -25385.640    -1.000
   3   3s1/2  1/2  -1   3      -3.92946856        25385.622     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.01204239        -3598.621    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203332        -1199.988    -0.333
   3   3p1/2 -1/2   1   5      -2.07344019        -6320.636     0.333
   3   3p3/2  1/2  -2   3      -2.01202425         1199.092     0.334
   3   3p1/2  1/2   1   3      -2.07344928         6321.536    -0.333
   3   3p3/2  3/2  -2   3      -2.01201519         3598.616     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.042
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253942     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253923      2312159.037     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810984      -209108.766    -0.998
   4   2s1/2  1/2  -1   2     -48.04809203       209108.864     0.998
                                                      0.099    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271780       -35186.436    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271314       -11729.032    -0.333
   4   2p1/2 -1/2   1   5     -40.73629940       -61882.732     0.332
   4   2p3/2  1/2  -2   7     -40.10270847        11728.598     0.333
   4   2p1/2  1/2   1   2     -40.73630396        61883.150    -0.332
   4   2p3/2  3/2  -2   2     -40.10270381        35186.453     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48779781       -29938.803    -1.000
   4   3s1/2  1/2  -1   3      -4.48775584        29938.762     1.000
                                                     -0.041     0.000

   4   3p3/2 -3/2  -2  13      -2.38086426        -4284.113    -1.000
   4   3p3/2 -1/2  -2   3      -2.38085064        -1428.679    -0.333
   4   3p1/2 -1/2   1   5      -2.45753741        -7561.168     0.333
   4   3p3/2  1/2  -2   3      -2.38083702         1427.394     0.334
   4   3p1/2  1/2   1   3      -2.45755109         7562.461    -0.333
   4   3p3/2  3/2  -2   3      -2.38082341         4284.103     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524779      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524781       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173791       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173789        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269838        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269837        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505617        -6011.260     0.333
   5   2p3/2  1/2  -2   6      -3.98269836         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505618         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269835         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999953     -1761353.554    -0.992
   6   1s1/2  1/2  -1   1    -355.64999942      1761353.555     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295549      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16295516       154128.599     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555860       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555850        -8615.279    -0.333
   6   2p1/2 -1/2   1   5     -31.71854633       -45066.945     0.332
   6   2p3/2  1/2  -2   2     -31.29555840         8615.269     0.333
   6   2p1/2  1/2   1   2     -31.71854643        45066.956    -0.332
   6   2p3/2  3/2  -2   1     -31.29555830        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335200       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335095        21260.958     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934296        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934260         -991.865    -0.333
   6   3p1/2 -1/2   1   5      -1.70762484        -5202.732     0.333
   6   3p3/2  1/2  -2   2      -1.65934223          991.827     0.333
   6   3p1/2  1/2   1   2      -1.70762521         5202.770    -0.333
   6   3p3/2  3/2  -2   2      -1.65934186         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756540     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756532      2023733.663     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01356960      -180158.112    -0.998
   7   2s1/2  1/2  -1   2     -43.01357227       180158.097     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.61755107       -30275.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755176       -10091.954    -0.333
   7   2p1/2 -1/2   1   5     -36.13784162       -53013.259     0.332
   7   2p3/2  1/2  -2   7     -35.61755245        10092.022     0.333
   7   2p1/2  1/2   1   2     -36.13784094        53013.195    -0.332
   7   2p3/2  3/2  -2   2     -35.61755314        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583407       -25417.395    -1.000
   7   3s1/2  1/2  -1   3      -3.95584090        25417.400     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684461        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684682        -1202.021    -0.333
   7   3p1/2 -1/2   1   5      -2.09842511        -6334.406     0.333
   7   3p3/2  1/2  -2   2      -2.03684902         1202.239     0.333
   7   3p1/2  1/2   1   2      -2.09842289         6334.187    -0.333
   7   3p3/2  3/2  -2   2      -2.03685123         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.010
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150713     -2312162.614    -0.990
   8   1s1/2  1/2  -1   1    -430.22150741      2312162.605     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06578944      -209110.630    -0.998
   8   2s1/2  1/2  -1   2     -48.06584698       209110.309     0.998
                                                     -0.320     0.000

   8   2p3/2 -3/2  -2   9     -40.12049617       -35186.900    -0.998
   8   2p3/2 -1/2  -2   4     -40.12051119       -11728.258    -0.333
   8   2p1/2 -1/2   1   5     -40.75412592       -61884.369     0.332
   8   2p3/2  1/2  -2   3     -40.12052622        11729.657     0.333
   8   2p1/2  1/2   1   2     -40.75411123        61883.025    -0.332
   8   2p3/2  3/2  -2   2     -40.12054124        35186.846     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50359826       -29954.661    -1.000
   8   3s1/2  1/2  -1   3      -4.50373307        29954.801     1.000
                                                      0.140    -0.000

   8   3p3/2 -3/2  -2  14      -2.39583171        -4288.387    -1.000
   8   3p3/2 -1/2  -2   3      -2.39587532        -1427.415    -0.335
   8   3p1/2 -1/2   1   5      -2.47271441        -7571.134     0.335
   8   3p3/2  1/2  -2   3      -2.39591899         1431.531     0.332
   8   3p1/2  1/2   1   3      -2.47267054         7566.986    -0.331
   8   3p3/2  3/2  -2   3      -2.39596270         4288.419     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.189
                                      (S)            -0.190
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295897
                  INT       -0.0341295897     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000017466
                  INT       -0.0000017466     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000622
                  INT        0.0000000622     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119175713
                  INT       -0.0119175713     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000161588
                  INT       -0.0000161588     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007789
                  INT       -0.0000007789     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771776
                  INT        0.0100771776     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000372666
                  INT       -0.0000372666     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006008
                  INT        0.0000006008     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370604
                  INT        0.0164370604     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000322922
                  INT       -0.0000322922     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000925
                  INT       -0.0000000925     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885098
                  INT       -0.0338885098     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028956
                  INT       -0.0000028956     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000108
                  INT        0.0000000108     RAT   1.0000000053
 IT   6  charge   DNS       -0.0561977418
                  INT       -0.0561977418     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000097318
                  INT       -0.0000097318     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000357
                  INT        0.0000000357     RAT   1.0000000003
 IT   7  charge   DNS       -0.0559627522
                  INT       -0.0559627522     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000035582
                  INT       -0.0000035582     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000008996
                  INT       -0.0000008996     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415407
                  INT       -0.0452415407     RAT   1.0000000000
 IT   8  spin     DNS        0.0000481253
                  INT        0.0000481253     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000051864
                  INT       -0.0000051864     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005485
 <SCF>:     TOTDOSEF    27.2891373140  TOTDOSEFX   27.2891373140

 <CHRDNS>:  TOTNOS       9.0000005485  DQ           0.0000005485
 <CHRDNS>:  TOTDOS      27.2891373140  TOTDOSX     27.2891373140


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000055 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70086930


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3712   1.5323    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0008  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28607614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0073  -0.0001   0.00040 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2586   3.8944   -0.0073  -0.0001   0.00040 -0.00000    -0.03 v+c   -0.01
 E_band         2.23388615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    2.1337   0.7211    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0023  -0.0004   0.00011  0.00001     0.00 cor    0.04
  f    0.3474   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0021  -0.0005   0.00011  0.00001    -0.04 v+c   -0.00
 E_band         2.88150011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.06
  p    2.0648   0.7643    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0020  -0.0006  -0.00006  0.00001     0.00 cor    0.06
  f    0.3357   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0022  -0.0007  -0.00006  0.00001    -0.05 v+c    0.01
 E_band         3.50840672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0001   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.3040   1.5378    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0002  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.25933427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0025  -0.0000  -0.00012  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0027  -0.0000  -0.00013  0.00000    -0.01 v+c   -0.00
 E_band         2.15475337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.6104   0.7912    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0048   0.0001  -0.00018 -0.00000    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0050   0.0001  -0.00018 -0.00000     0.00 v+c   -0.01
 E_band         2.79585601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.11 s     -0.19
  p    1.6030   0.8217    0.0002   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0097   0.0019   0.00053 -0.00003    -0.02 cor   -0.19
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0099   0.0020   0.00053 -0.00003     0.09 v+c   -0.10
 E_band         3.44867767 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0002           -0.00001
 E_band         4.87956277 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339145169296     
 <SCF>:   QEL    21.894359240031353     
 <SCF>:   QEL    22.985998631178639     
 <SCF>:   QEL    24.062957281807357     
 <SCF>:   QEL    13.017555293441989     
 <SCF>:   QEL    21.942435926660529     
 <SCF>:   QEL    23.032462450813171     
 <SCF>:   QEL    24.112571683939514     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  8.2297D-07     B =  1.4488D-06
     rms-error for type  2:  V =  1.0351D-06     B =  7.9136D-07
     rms-error for type  3:  V =  8.6892D-07     B =  5.8159D-07
     rms-error for type  4:  V =  1.3556D-06     B =  3.5529D-06
     rms-error for type  5:  V =  1.4219D-06     B =  1.3026D-06
     rms-error for type  6:  V =  1.2371D-06     B =  2.6389D-07
     rms-error for type  7:  V =  5.3759D-07     B =  2.7108D-06
     rms-error for type  8:  V =  3.7543D-07     B =  5.3159D-06
     iter. 228     average:  V =  1.4219D-06     B =  5.3159D-06

     execution time for last iteration        13.416 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 228 ERR 0.142E-05 0.532E-05 EF  0.70087 -0.00000 D  27.289 M   0.0002  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048101     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754118
          Cr     8  24   2  p  3/2     -40.120518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633769      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633755       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048059       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048043        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122058        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122052        -1181.221    -0.333
   1   2p1/2 -1/2   1   6      -3.99354046        -6004.793     0.333
   1   2p3/2  1/2  -2   5      -3.96122045         1181.209     0.333
   1   2p1/2  1/2   1   2      -3.99354052         6004.805    -0.333
   1   2p3/2  3/2  -2   2      -3.96122039         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634996     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634989      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670431      -154130.091    -0.999
   2   2s1/2  1/2  -1   2     -38.12670221       154130.102     0.999
                                                      0.011    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958099       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958043        -8615.539    -0.333
   2   2p1/2 -1/2   1   5     -31.68258185       -45068.184     0.332
   2   2p3/2  1/2  -2   6     -31.25957986         8615.481     0.333
   2   2p1/2  1/2   1   2     -31.68258241        45068.240    -0.332
   2   2p3/2  3/2  -2   2     -31.25957930        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466482       -21218.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36465864        21218.276     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.63289810        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289606         -988.649    -0.333
   2   3p1/2 -1/2   1   5      -1.68097410        -5185.766     0.333
   2   3p3/2  1/2  -2   3      -1.63289402          988.438     0.333
   2   3p1/2  1/2   1   3      -1.68097614         5185.979    -0.333
   2   3p3/2  3/2  -2   3      -1.63289199         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701084     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701074      2023733.262     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231617      -180158.001    -0.998
   3   2s1/2  1/2  -1   2     -42.98230821       180158.045     0.998
                                                      0.044    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638830       -30276.121    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638621       -10092.144    -0.333
   3   2p1/2 -1/2   1   5     -36.10667690       -53013.428     0.332
   3   2p3/2  1/2  -2   3     -35.58638411        10091.939     0.333
   3   2p1/2  1/2   1   2     -36.10667895        53013.624    -0.332
   3   2p3/2  3/2  -2   2     -35.58638202        30276.129     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92949280       -25385.638    -1.000
   3   3s1/2  1/2  -1   3      -3.92947208        25385.624     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.01203893        -3598.620    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203216        -1199.874    -0.333
   3   3p1/2 -1/2   1   5      -2.07344133        -6320.751     0.333
   3   3p3/2  1/2  -2   3      -2.01202540         1199.205     0.334
   3   3p1/2  1/2   1   3      -2.07344812         6321.422    -0.333
   3   3p3/2  3/2  -2   3      -2.01201863         3598.617     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253884     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253869      2312159.036     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810693      -209108.780    -0.998
   4   2s1/2  1/2  -1   2     -48.04809449       209108.849     0.998
                                                      0.069    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271543       -35186.438    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271217       -11728.967    -0.333
   4   2p1/2 -1/2   1   5     -40.73629982       -61882.795     0.332
   4   2p3/2  1/2  -2   7     -40.10270891        11728.663     0.333
   4   2p1/2  1/2   1   2     -40.73630301        61883.087    -0.332
   4   2p3/2  3/2  -2   2     -40.10270565        35186.450     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48779149       -29938.797    -1.000
   4   3s1/2  1/2  -1   3      -4.48776213        29938.768     1.000
                                                     -0.029     0.000

   4   3p3/2 -3/2  -2  13      -2.38085811        -4284.111    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084858        -1428.485    -0.333
   4   3p1/2 -1/2   1   5      -2.45753945        -7561.362     0.333
   4   3p3/2  1/2  -2   3      -2.38083906         1427.587     0.334
   4   3p1/2  1/2   1   3      -2.45754902         7562.267    -0.333
   4   3p3/2  3/2  -2   3      -2.38082953         4284.105     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.042
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524773      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524773       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173788       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173784        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269834        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269833        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505612        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269832         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505614         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269830         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64999985     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.64999976      1761353.555     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295556      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16295527       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555869       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555861        -8615.279    -0.333
   6   2p1/2 -1/2   1   5     -31.71854645       -45066.946     0.332
   6   2p3/2  1/2  -2   2     -31.29555852         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71854654        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555843        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335192       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335102        21260.958     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934288        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934256         -991.862    -0.333
   6   3p1/2 -1/2   1   5      -1.70762486        -5202.735     0.333
   6   3p3/2  1/2  -2   2      -1.65934225          991.829     0.333
   6   3p1/2  1/2   1   2      -1.70762518         5202.768    -0.333
   6   3p3/2  3/2  -2   2      -1.65934193         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756576     -2023733.663    -0.991
   7   1s1/2  1/2  -1   1    -392.05756570      2023733.663     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01357021      -180158.109    -0.998
   7   2s1/2  1/2  -1   2     -43.01357189       180158.100     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.61755160       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755203       -10091.967    -0.333
   7   2p1/2 -1/2   1   5     -36.13784163       -53013.247     0.332
   7   2p3/2  1/2  -2   2     -35.61755246        10092.009     0.333
   7   2p1/2  1/2   1   2     -36.13784121        53013.207    -0.332
   7   2p3/2  3/2  -2   2     -35.61755290        30275.963     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583535       -25417.396    -1.000
   7   3s1/2  1/2  -1   2      -3.95583962        25417.399     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684585        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684723        -1202.062    -0.333
   7   3p1/2 -1/2   1   5      -2.09842469        -6334.365     0.333
   7   3p3/2  1/2  -2   2      -2.03684861         1202.198     0.333
   7   3p1/2  1/2   1   2      -2.09842331         6334.228    -0.333
   7   3p3/2  3/2  -2   2      -2.03684998         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150487     -2312162.611    -0.990
   8   1s1/2  1/2  -1   1    -430.22150508      2312162.604     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06579564      -209110.588    -0.998
   8   2s1/2  1/2  -1   2     -48.06583914       209110.346     0.998
                                                     -0.242     0.000

   8   2p3/2 -3/2  -2   9     -40.12050068       -35186.892    -0.998
   8   2p3/2 -1/2  -2   4     -40.12051204       -11728.428    -0.333
   8   2p1/2 -1/2   1   5     -40.75412313       -61884.204     0.332
   8   2p3/2  1/2  -2   3     -40.12052340        11729.486     0.333
   8   2p1/2  1/2   1   2     -40.75411202        61883.188    -0.332
   8   2p3/2  3/2  -2   2     -40.12053475        35186.851     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50361468       -29954.678    -1.000
   8   3s1/2  1/2  -1   3      -4.50371659        29954.784     1.000
                                                      0.106    -0.000

   8   3p3/2 -3/2  -2  14      -2.39584767        -4288.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588064        -1427.915    -0.334
   8   3p1/2 -1/2   1   5      -2.47270900        -7570.630     0.334
   8   3p3/2  1/2  -2   3      -2.39591365         1431.026     0.332
   8   3p1/2  1/2   1   3      -2.47267584         7567.495    -0.332
   8   3p3/2  3/2  -2   3      -2.39594668         4288.415     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.143
                                      (S)            -0.143
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000009


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295837
                  INT       -0.0341295837     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013383
                  INT       -0.0000013383     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000467
                  INT        0.0000000467     RAT   1.0000000002
 IT   2  charge   DNS       -0.0119175891
                  INT       -0.0119175891     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000121222
                  INT       -0.0000121222     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005938
                  INT       -0.0000005938     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771845
                  INT        0.0100771845     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000278518
                  INT       -0.0000278518     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004422
                  INT        0.0000004422     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370891
                  INT        0.0164370891     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000242697
                  INT       -0.0000242697     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000535
                  INT       -0.0000000535     RAT   0.9999999998
 IT   5  charge   DNS       -0.0338885056
                  INT       -0.0338885056     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000021863
                  INT       -0.0000021863     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000062
                  INT        0.0000000062     RAT   1.0000000092
 IT   6  charge   DNS       -0.0561977256
                  INT       -0.0561977256     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000074309
                  INT       -0.0000074309     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000211
                  INT        0.0000000211     RAT   1.0000000010
 IT   7  charge   DNS       -0.0559627302
                  INT       -0.0559627302     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000030636
                  INT       -0.0000030636     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006620
                  INT       -0.0000006620     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415300
                  INT       -0.0452415300     RAT   1.0000000000
 IT   8  spin     DNS        0.0000358474
                  INT        0.0000358474     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000039030
                  INT       -0.0000039030     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000057
 <SCF>:     TOTDOSEF    27.2891425980  TOTDOSEFX   27.2891425980

 <CHRDNS>:  TOTNOS       9.0000000057  DQ           0.0000000057
 <CHRDNS>:  TOTDOS      27.2891425980  TOTDOSX     27.2891425980


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086930


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3712   1.5323    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0006  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28607614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3165   0.6544   -0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0055  -0.0001   0.00030 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0055  -0.0001   0.00030 -0.00000    -0.02 v+c   -0.01
 E_band         2.23388621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.1337   0.7211    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0017  -0.0003   0.00009  0.00000     0.00 cor    0.03
  f    0.3474   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0016  -0.0003   0.00009  0.00000    -0.03 v+c   -0.00
 E_band         2.88150013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    2.0648   0.7643    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0014  -0.0005  -0.00004  0.00000     0.00 cor    0.04
  f    0.3357   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0015  -0.0005  -0.00004  0.00000    -0.04 v+c    0.00
 E_band         3.50840672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0001   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.3040   1.5378    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0002  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.25933426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6821   0.7343    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0018  -0.0000  -0.00009  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0020  -0.0000  -0.00009  0.00000    -0.01 v+c   -0.00
 E_band         2.15475333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.6104   0.7912    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0035   0.0001  -0.00013 -0.00000    -0.00 cor   -0.01
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0037   0.0001  -0.00014 -0.00000     0.00 v+c   -0.01
 E_band         2.79585597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0001   0.0000  -0.00000 -0.00000     0.08 s     -0.14
  p    1.6030   0.8217    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0073   0.0015   0.00040 -0.00002    -0.02 cor   -0.14
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0074   0.0015   0.00040 -0.00002     0.06 v+c   -0.08
 E_band         3.44867772 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956276 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339177746917     
 <SCF>:   QEL    21.894359343448997     
 <SCF>:   QEL    22.985998663498826     
 <SCF>:   QEL    24.062957278572924     
 <SCF>:   QEL    13.017555236375504     
 <SCF>:   QEL    21.942435875588163     
 <SCF>:   QEL    23.032462414452834     
 <SCF>:   QEL    24.112571724144019     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  9.9799D-07     B =  1.4665D-06
     rms-error for type  2:  V =  1.9481D-06     B =  1.1271D-06
     rms-error for type  3:  V =  9.6980D-07     B =  5.6863D-07
     rms-error for type  4:  V =  1.6634D-06     B =  3.5467D-06
     rms-error for type  5:  V =  1.0228D-06     B =  1.4039D-06
     rms-error for type  6:  V =  1.0260D-06     B =  3.9217D-07
     rms-error for type  7:  V =  4.1958D-07     B =  2.7110D-06
     rms-error for type  8:  V =  4.5685D-07     B =  3.8645D-06
     iter. 229     average:  V =  1.9481D-06     B =  3.8645D-06

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 229 ERR 0.195E-05 0.386E-05 EF  0.70087 -0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415248     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065817     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754117
          Cr     8  24   2  p  3/2     -40.120517     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633757      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633745       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048055       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048041        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122053        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122048        -1181.220    -0.333
   1   2p1/2 -1/2   1   6      -3.99354043        -6004.794     0.333
   1   2p3/2  1/2  -2   5      -3.96122043         1181.210     0.333
   1   2p1/2  1/2   1   2      -3.99354049         6004.804    -0.333
   1   2p3/2  3/2  -2   2      -3.96122037         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634947     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634941      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670392      -154130.092    -0.999
   2   2s1/2  1/2  -1   2     -38.12670219       154130.101     0.999
                                                      0.009    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958061       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25958014        -8615.534    -0.333
   2   2p1/2 -1/2   1   5     -31.68258166       -45068.188     0.332
   2   2p3/2  1/2  -2   6     -31.25957968         8615.486     0.333
   2   2p1/2  1/2   1   2     -31.68258212        45068.234    -0.332
   2   2p3/2  3/2  -2   2     -31.25957921        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466424       -21218.277    -1.000
   2   3s1/2  1/2  -1   3      -3.36465915        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289754        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289586         -988.631    -0.333
   2   3p1/2 -1/2   1   5      -1.68097425        -5185.785     0.333
   2   3p3/2  1/2  -2   2      -1.63289418          988.456     0.333
   2   3p1/2  1/2   1   2      -1.68097593         5185.960    -0.333
   2   3p3/2  3/2  -2   2      -1.63289250         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701026     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701018      2023733.262     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231511      -180158.005    -0.998
   3   2s1/2  1/2  -1   2     -42.98230875       180158.040     0.998
                                                      0.035    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638738       -30276.122    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638570       -10092.123    -0.333
   3   2p1/2 -1/2   1   5     -36.10667681       -53013.447     0.332
   3   2p3/2  1/2  -2   2     -35.58638403        10091.960     0.333
   3   2p1/2  1/2   1   2     -36.10667845        53013.604    -0.332
   3   2p3/2  3/2  -2   2     -35.58638235        30276.128     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92949069       -25385.636    -1.000
   3   3s1/2  1/2  -1   3      -3.92947412        25385.625     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01203686        -3598.620    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203145        -1199.807    -0.333
   3   3p1/2 -1/2   1   5      -2.07344197        -6320.818     0.333
   3   3p3/2  1/2  -2   3      -2.01202604         1199.272     0.333
   3   3p1/2  1/2   1   3      -2.07344740         6321.355    -0.333
   3   3p3/2  3/2  -2   3      -2.01202063         3598.617     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253826     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20253814      2312159.035     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810512      -209108.788    -0.998
   4   2s1/2  1/2  -1   2     -48.04809570       209108.840     0.998
                                                      0.052    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271391       -35186.440    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271144       -11728.930    -0.333
   4   2p1/2 -1/2   1   5     -40.73629987       -61882.830     0.332
   4   2p3/2  1/2  -2   2     -40.10270898        11728.700     0.333
   4   2p1/2  1/2   1   2     -40.73630229        61883.051    -0.332
   4   2p3/2  3/2  -2   2     -40.10270651        35186.448     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778788       -29938.793    -1.000
   4   3s1/2  1/2  -1   3      -4.48776566        29938.771     1.000
                                                     -0.022     0.000

   4   3p3/2 -3/2  -2  13      -2.38085460        -4284.110    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084739        -1428.376    -0.333
   4   3p1/2 -1/2   1   5      -2.45754058        -7561.472     0.333
   4   3p3/2  1/2  -2   3      -2.38084018         1427.696     0.333
   4   3p1/2  1/2   1   3      -2.45754782         7562.157    -0.333
   4   3p3/2  3/2  -2   3      -2.38083297         4284.105     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524761      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524761       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173782       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173778        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269828        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269827        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505606        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269826         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505608         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269824         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000015     -1761353.555    -0.992
   6   1s1/2  1/2  -1   1    -355.65000008      1761353.555     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295558      -154128.599    -0.999
   6   2s1/2  1/2  -1   1     -38.16295531       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555874       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555866        -8615.278    -0.333
   6   2p1/2 -1/2   1   6     -31.71854652       -45066.947     0.332
   6   2p3/2  1/2  -2   2     -31.29555858         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71854660        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555850        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335185       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335101        21260.958     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934281        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934252         -991.861    -0.333
   6   3p1/2 -1/2   1   5      -1.70762484        -5202.736     0.333
   6   3p3/2  1/2  -2   2      -1.65934223          991.830     0.333
   6   3p1/2  1/2   1   2      -1.70762513         5202.766    -0.333
   6   3p3/2  3/2  -2   2      -1.65934193         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756610     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756606      2023733.664     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01357054      -180158.108    -0.998
   7   2s1/2  1/2  -1   2     -43.01357167       180158.102     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.61755190       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755219       -10091.974    -0.333
   7   2p1/2 -1/2   1   5     -36.13784165       -53013.241     0.332
   7   2p3/2  1/2  -2   2     -35.61755248        10092.002     0.333
   7   2p1/2  1/2   1   2     -36.13784137        53013.214    -0.332
   7   2p3/2  3/2  -2   1     -35.61755277        30275.963     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583604       -25417.396    -1.000
   7   3s1/2  1/2  -1   2      -3.95583888        25417.399     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684652        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684744        -1202.085    -0.333
   7   3p1/2 -1/2   1   5      -2.09842444        -6334.342     0.333
   7   3p3/2  1/2  -2   2      -2.03684835         1202.175     0.333
   7   3p1/2  1/2   1   2      -2.09842352         6334.251    -0.333
   7   3p3/2  3/2  -2   2      -2.03684927         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150260     -2312162.608    -0.990
   8   1s1/2  1/2  -1   1    -430.22150277      2312162.602     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.06579887      -209110.562    -0.998
   8   2s1/2  1/2  -1   2     -48.06583416       209110.366     0.998
                                                     -0.197     0.000

   8   2p3/2 -3/2  -2   9     -40.12050285       -35186.888    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051207       -11728.528    -0.333
   8   2p1/2 -1/2   1   5     -40.75412103       -61884.107     0.332
   8   2p3/2  1/2  -2   2     -40.12052128        11729.386     0.333
   8   2p1/2  1/2   1   2     -40.75411202        61883.282    -0.332
   8   2p3/2  3/2  -2   2     -40.12053050        35186.855     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50362425       -29954.687    -1.000
   8   3s1/2  1/2  -1   3      -4.50370693        29954.773     1.000
                                                      0.086    -0.000

   8   3p3/2 -3/2  -2  14      -2.39585696        -4288.393    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588372        -1428.208    -0.334
   8   3p1/2 -1/2   1   5      -2.47270581        -7570.335     0.334
   8   3p3/2  1/2  -2   3      -2.39591049         1430.732     0.332
   8   3p1/2  1/2   1   3      -2.47267891         7567.791    -0.332
   8   3p3/2  3/2  -2   3      -2.39593729         4288.413     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.116
                                      (S)            -0.116
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295798
                  INT       -0.0341295798     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010988
                  INT       -0.0000010988     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000377
                  INT        0.0000000377     RAT   1.0000000015
 IT   2  charge   DNS       -0.0119176044
                  INT       -0.0119176044     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000097708
                  INT       -0.0000097708     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004853
                  INT       -0.0000004853     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771905
                  INT        0.0100771905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000223712
                  INT       -0.0000223712     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003502
                  INT        0.0000003502     RAT   1.0000000001
 IT   4  charge   DNS        0.0164371093
                  INT        0.0164371093     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000195927
                  INT       -0.0000195927     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000323
                  INT       -0.0000000323     RAT   0.9999999999
 IT   5  charge   DNS       -0.0338885029
                  INT       -0.0338885029     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000017723
                  INT       -0.0000017723     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000037
                  INT        0.0000000037     RAT   1.0000000027
 IT   6  charge   DNS       -0.0561977128
                  INT       -0.0561977128     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000060802
                  INT       -0.0000060802     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000130
                  INT        0.0000000130     RAT   0.9999999972
 IT   7  charge   DNS       -0.0559627135
                  INT       -0.0559627135     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000027443
                  INT       -0.0000027443     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005248
                  INT       -0.0000005248     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415192
                  INT       -0.0452415192     RAT   1.0000000000
 IT   8  spin     DNS        0.0000287151
                  INT        0.0000287151     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000031546
                  INT       -0.0000031546     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996070
 <SCF>:     TOTDOSEF    27.2891449558  TOTDOSEFX   27.2891449558

 <CHRDNS>:  TOTNOS       8.9999996070  DQ          -0.0000003930
 <CHRDNS>:  TOTDOS      27.2891449558  TOTDOSX     27.2891449558


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000039 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086931


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3712   1.5323    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0005  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28607619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0044  -0.0001   0.00024 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0044  -0.0001   0.00024 -0.00000    -0.02 v+c   -0.01
 E_band         2.23388629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.1337   0.7211    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0014  -0.0003   0.00007  0.00000     0.00 cor    0.03
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0013  -0.0003   0.00007  0.00000    -0.03 v+c   -0.00
 E_band         2.88150020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0011  -0.0004  -0.00003  0.00000     0.00 cor    0.03
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0012  -0.0004  -0.00002  0.00000    -0.03 v+c    0.00
 E_band         3.50840683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0001   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.25933428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0015  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0016  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.00
 E_band         2.15475333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    1.6104   0.7912    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0028   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3104   0.0663    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0029   0.0000  -0.00011 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.12
  p    1.6030   0.8217    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0058   0.0012   0.00033 -0.00002    -0.01 cor   -0.12
  f    0.2980   0.0633    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0060   0.0012   0.00032 -0.00002     0.05 v+c   -0.06
 E_band         3.44867779 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956285 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339204500121     
 <SCF>:   QEL    21.894359398617731     
 <SCF>:   QEL    22.985998691241896     
 <SCF>:   QEL    24.062957377858996     
 <SCF>:   QEL    13.017555183860056     
 <SCF>:   QEL    21.942435817962199     
 <SCF>:   QEL    23.032462378773694     
 <SCF>:   QEL    24.112571678726106     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.0282D-06     B =  1.3279D-06
     rms-error for type  2:  V =  2.0071D-06     B =  1.2502D-06
     rms-error for type  3:  V =  7.9501D-07     B =  5.4633D-07
     rms-error for type  4:  V =  8.3994D-07     B =  3.5588D-06
     rms-error for type  5:  V =  7.6733D-07     B =  1.2645D-06
     rms-error for type  6:  V =  8.7688D-07     B =  4.5047D-07
     rms-error for type  7:  V =  4.4253D-07     B =  2.5615D-06
     rms-error for type  8:  V =  7.9253D-07     B =  2.8336D-06
     iter. 230     average:  V =  2.0071D-06     B =  3.5588D-06

     execution time for last iteration        13.410 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 230 ERR 0.201E-05 0.356E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221500     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754115
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633745      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633736       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048052       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048041        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122050        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122045        -1181.219    -0.333
   1   2p1/2 -1/2   1   6      -3.99354042        -6004.795     0.333
   1   2p3/2  1/2  -2   6      -3.96122041         1181.211     0.333
   1   2p1/2  1/2   1   2      -3.99354046         6004.803    -0.333
   1   2p3/2  3/2  -2   2      -3.96122037         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634894     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634889      1761355.707     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670347      -154130.092    -0.999
   2   2s1/2  1/2  -1   2     -38.12670216       154130.099     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958016       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957981        -8615.528    -0.333
   2   2p1/2 -1/2   1   5     -31.68258144       -45068.194     0.332
   2   2p3/2  1/2  -2   7     -31.25957946         8615.492     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.229    -0.332
   2   2p3/2  3/2  -2   2     -31.25957911        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466357       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36465972        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289687        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289560         -988.609    -0.333
   2   3p1/2 -1/2   1   5      -1.68097440        -5185.806     0.333
   2   3p3/2  1/2  -2   2      -1.63289433          988.478     0.333
   2   3p1/2  1/2   1   2      -1.68097567         5185.938    -0.333
   2   3p3/2  3/2  -2   2      -1.63289306         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700966     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02700960      2023733.261     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231391      -180158.009    -0.998
   3   2s1/2  1/2  -1   2     -42.98230937       180158.034     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638634       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638514       -10092.100    -0.333
   3   2p1/2 -1/2   1   5     -36.10667671       -53013.469     0.332
   3   2p3/2  1/2  -2   6     -35.58638394        10091.983     0.333
   3   2p1/2  1/2   1   2     -36.10667789        53013.582    -0.332
   3   2p3/2  3/2  -2   2     -35.58638274        30276.127     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948827       -25385.634    -1.000
   3   3s1/2  1/2  -1   3      -3.92947643        25385.627     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.01203450        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203063        -1199.731    -0.333
   3   3p1/2 -1/2   1   5      -2.07344270        -6320.895     0.333
   3   3p3/2  1/2  -2   3      -2.01202676         1199.348     0.333
   3   3p1/2  1/2   1   3      -2.07344658         6321.278    -0.333
   3   3p3/2  3/2  -2   3      -2.01202289         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253766     -2312159.033    -0.990
   4   1s1/2  1/2  -1   1    -430.20253757      2312159.035     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810308      -209108.796    -0.998
   4   2s1/2  1/2  -1   2     -48.04809706       209108.830     0.998
                                                      0.033    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271221       -35186.441    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271063       -11728.888    -0.333
   4   2p1/2 -1/2   1   5     -40.73629993       -61882.870     0.332
   4   2p3/2  1/2  -2   6     -40.10270905        11728.741     0.333
   4   2p1/2  1/2   1   2     -40.73630148        61883.011    -0.332
   4   2p3/2  3/2  -2   2     -40.10270747        35186.447     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778383       -29938.788    -1.000
   4   3s1/2  1/2  -1   3      -4.48776961        29938.775     1.000
                                                     -0.014     0.000

   4   3p3/2 -3/2  -2  13      -2.38085067        -4284.109    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084605        -1428.254    -0.333
   4   3p1/2 -1/2   1   5      -2.45754183        -7561.595     0.333
   4   3p3/2  1/2  -2   3      -2.38084143         1427.818     0.333
   4   3p1/2  1/2   1   3      -2.45754647         7562.034    -0.333
   4   3p3/2  3/2  -2   3      -2.38083681         4284.106     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524747      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524745       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173775       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173771        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269820        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505599        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269818         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505600         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269817         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000045     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000040      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295558      -154128.599    -0.999
   6   2s1/2  1/2  -1   1     -38.16295533       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555877       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555869        -8615.278    -0.333
   6   2p1/2 -1/2   1   6     -31.71854656       -45066.947     0.332
   6   2p3/2  1/2  -2   2     -31.29555862         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854663        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555855        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335176       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335099        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934272        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934246         -991.859    -0.333
   6   3p1/2 -1/2   1   5      -1.70762481        -5202.738     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.832     0.333
   6   3p1/2  1/2   1   2      -1.70762507         5202.765    -0.333
   6   3p3/2  3/2  -2   2      -1.65934193         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756646     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756643      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357089      -180158.107    -0.998
   7   2s1/2  1/2  -1   2     -43.01357140       180158.104     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61755222       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755235       -10091.982    -0.333
   7   2p1/2 -1/2   1   5     -36.13784165       -53013.234     0.332
   7   2p3/2  1/2  -2   2     -35.61755248        10091.994     0.333
   7   2p1/2  1/2   1   2     -36.13784153        53013.222    -0.332
   7   2p3/2  3/2  -2   1     -35.61755260        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583678       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583806        25417.398     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684725        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684766        -1202.110    -0.333
   7   3p1/2 -1/2   1   5      -2.09842414        -6334.316     0.333
   7   3p3/2  1/2  -2   2      -2.03684806         1202.150     0.333
   7   3p1/2  1/2   1   2      -2.09842374         6334.276    -0.333
   7   3p3/2  3/2  -2   2      -2.03684847         3606.390     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150023     -2312162.605    -0.990
   8   1s1/2  1/2  -1   1    -430.22150035      2312162.601     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06580257      -209110.533    -0.998
   8   2s1/2  1/2  -1   2     -48.06582853       209110.389     0.998
                                                     -0.145     0.000

   8   2p3/2 -3/2  -2   9     -40.12050538       -35186.883    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051216       -11728.641    -0.333
   8   2p1/2 -1/2   1   5     -40.75411869       -61883.996     0.332
   8   2p3/2  1/2  -2   2     -40.12051894        11729.272     0.333
   8   2p1/2  1/2   1   2     -40.75411207        61883.390    -0.332
   8   2p3/2  3/2  -2   2     -40.12052571        35186.858     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50363513       -29954.698    -1.000
   8   3s1/2  1/2  -1   3      -4.50369594        29954.761     1.000
                                                      0.063    -0.000

   8   3p3/2 -3/2  -2  14      -2.39586753        -4288.396    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588721        -1428.540    -0.334
   8   3p1/2 -1/2   1   5      -2.47270219        -7569.999     0.334
   8   3p3/2  1/2  -2   3      -2.39590691         1430.397     0.333
   8   3p1/2  1/2   1   3      -2.47268240         7568.128    -0.332
   8   3p3/2  3/2  -2   3      -2.39592661         4288.410     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.085
                                      (S)            -0.085
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000006


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295790
                  INT       -0.0341295790     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008253
                  INT       -0.0000008253     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000275
                  INT        0.0000000275     RAT   1.0000000004
 IT   2  charge   DNS       -0.0119176178
                  INT       -0.0119176178     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000071021
                  INT       -0.0000071021     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003618
                  INT       -0.0000003618     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771913
                  INT        0.0100771913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000161533
                  INT       -0.0000161533     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002461
                  INT        0.0000002461     RAT   0.9999999999
 IT   4  charge   DNS        0.0164371176
                  INT        0.0164371176     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000142801
                  INT       -0.0000142801     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000092
                  INT       -0.0000000092     RAT   1.0000000017
 IT   5  charge   DNS       -0.0338885024
                  INT       -0.0338885024     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000013014
                  INT       -0.0000013014     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000009
                  INT        0.0000000009     RAT   1.0000000866
 IT   6  charge   DNS       -0.0561977070
                  INT       -0.0561977070     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000045396
                  INT       -0.0000045396     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   1.0000000013
 IT   7  charge   DNS       -0.0559627065
                  INT       -0.0559627065     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000023607
                  INT       -0.0000023607     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003698
                  INT       -0.0000003698     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415146
                  INT       -0.0452415146     RAT   1.0000000000
 IT   8  spin     DNS        0.0000206337
                  INT        0.0000206337     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000023047
                  INT       -0.0000023047     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993796
 <SCF>:     TOTDOSEF    27.2891452325  TOTDOSEFX   27.2891452325

 <CHRDNS>:  TOTNOS       8.9999993796  DQ          -0.0000006204
 <CHRDNS>:  TOTDOS      27.2891452325  TOTDOSX     27.2891452325


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000062 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70086933


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0003  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28607626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0032  -0.0001   0.00018 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0032  -0.0001   0.00018 -0.00000    -0.01 v+c   -0.01
 E_band         2.23388631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.1337   0.7211    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0010  -0.0002   0.00006  0.00000     0.00 cor    0.02
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0010  -0.0002   0.00006  0.00000    -0.02 v+c   -0.00
 E_band         2.88150027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0007  -0.0002  -0.00001  0.00000     0.00 cor    0.02
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0007  -0.0002  -0.00001  0.00000    -0.02 v+c    0.00
 E_band         3.50840698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0010  -0.0000  -0.00005  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0011  -0.0000  -0.00005  0.00000    -0.00 v+c   -0.00
 E_band         2.15475333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6104   0.7912    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0020   0.0000  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.3104   0.0663    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0021   0.0000  -0.00008 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.09
  p    1.6030   0.8217    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0043   0.0009   0.00024 -0.00001    -0.01 cor   -0.09
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0043   0.0009   0.00024 -0.00001     0.04 v+c   -0.05
 E_band         3.44867796 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956300 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339254827943     
 <SCF>:   QEL    21.894359304022785     
 <SCF>:   QEL    22.985998667787928     
 <SCF>:   QEL    24.062957473494915     
 <SCF>:   QEL    13.017555131996742     
 <SCF>:   QEL    21.942435720234304     
 <SCF>:   QEL    23.032462326876061     
 <SCF>:   QEL    24.112571767639981     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  9.4505D-07     B =  1.1696D-06
     rms-error for type  2:  V =  3.3612D-07     B =  1.3474D-06
     rms-error for type  3:  V =  1.4480D-07     B =  5.1458D-07
     rms-error for type  4:  V =  1.7549D-07     B =  3.5047D-06
     rms-error for type  5:  V =  7.1354D-07     B =  1.0951D-06
     rms-error for type  6:  V =  3.4537D-07     B =  5.4020D-07
     rms-error for type  7:  V =  3.9417D-07     B =  2.3530D-06
     rms-error for type  8:  V =  9.4377D-07     B =  1.7206D-06
     iter. 231     average:  V =  9.4505D-07     B =  3.5047D-06

     execution time for last iteration        13.407 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 231 ERR 0.945E-06 0.350E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027009     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202537     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221500     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065815     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754115
          Cr     8  24   2  p  3/2     -40.120515     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633744      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633737       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048051       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048042        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122049        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122046        -1181.218    -0.333
   1   2p1/2 -1/2   1   6      -3.99354043        -6004.796     0.333
   1   2p3/2  1/2  -2   6      -3.96122042         1181.212     0.333
   1   2p1/2  1/2   1   2      -3.99354046         6004.802    -0.333
   1   2p3/2  3/2  -2   1      -3.96122038         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634882     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634878      1761355.707     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670326      -154130.093    -0.999
   2   2s1/2  1/2  -1   2     -38.12670224       154130.098     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957997       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957970        -8615.524    -0.333
   2   2p1/2 -1/2   1   5     -31.68258141       -45068.198     0.332
   2   2p3/2  1/2  -2   2     -31.25957943         8615.496     0.333
   2   2p1/2  1/2   1   2     -31.68258168        45068.225    -0.332
   2   2p3/2  3/2  -2   1     -31.25957915        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466312       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466013        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289644        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289545         -988.595    -0.333
   2   3p1/2 -1/2   1   5      -1.68097453        -5185.821     0.333
   2   3p3/2  1/2  -2   2      -1.63289446          988.492     0.333
   2   3p1/2  1/2   1   2      -1.68097552         5185.924    -0.333
   2   3p3/2  3/2  -2   2      -1.63289347         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700952     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02700947      2023733.261     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231322      -180158.013    -0.998
   3   2s1/2  1/2  -1   2     -42.98230991       180158.031     0.998
                                                      0.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638577       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638490       -10092.084    -0.333
   3   2p1/2 -1/2   1   5     -36.10667679       -53013.484     0.332
   3   2p3/2  1/2  -2   6     -35.58638402        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.10667765        53013.567    -0.332
   3   2p3/2  3/2  -2   2     -35.58638315        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948666       -25385.633    -1.000
   3   3s1/2  1/2  -1   3      -3.92947802        25385.627     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.01203292        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203009        -1199.679    -0.333
   3   3p1/2 -1/2   1   5      -2.07344321        -6320.946     0.333
   3   3p3/2  1/2  -2   3      -2.01202727         1199.400     0.333
   3   3p1/2  1/2   1   3      -2.07344604         6321.226    -0.333
   3   3p3/2  3/2  -2   3      -2.01202445         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253753     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253746      2312159.034     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810183      -209108.803    -0.998
   4   2s1/2  1/2  -1   2     -48.04809814       209108.823     0.998
                                                      0.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271120       -35186.442    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271023       -11728.860    -0.333
   4   2p1/2 -1/2   1   5     -40.73630014       -61882.897     0.332
   4   2p3/2  1/2  -2   7     -40.10270926        11728.770     0.333
   4   2p1/2  1/2   1   2     -40.73630109        61882.984    -0.332
   4   2p3/2  3/2  -2   2     -40.10270829        35186.446     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778107       -29938.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48777234        29938.777     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  13      -2.38084799        -4284.109    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084515        -1428.170    -0.333
   4   3p1/2 -1/2   1   5      -2.45754271        -7561.680     0.333
   4   3p3/2  1/2  -2   3      -2.38084231         1427.902     0.333
   4   3p1/2  1/2   1   2      -2.45754556         7561.949    -0.333
   4   3p3/2  3/2  -2   3      -2.38083947         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524743      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524741       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173773       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173770        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269820        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269819        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269817         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505599         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269815         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000052     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000047      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295556      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295532       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555875       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555869        -8615.278    -0.333
   6   2p1/2 -1/2   1   6     -31.71854656       -45066.948     0.332
   6   2p3/2  1/2  -2   2     -31.29555862         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854663        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555855        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335171       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335101        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934267        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934243         -991.858    -0.333
   6   3p1/2 -1/2   1   5      -1.70762481        -5202.739     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.833     0.333
   6   3p1/2  1/2   1   2      -1.70762505         5202.764    -0.333
   6   3p3/2  3/2  -2   2      -1.65934195         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756654     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756651      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357110      -180158.106    -0.998
   7   2s1/2  1/2  -1   1     -43.01357118       180158.105     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.61755239       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755241       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.13784160       -53013.229     0.332
   7   2p3/2  1/2  -2   2     -35.61755242        10091.989     0.333
   7   2p1/2  1/2   1   2     -36.13784158        53013.227    -0.332
   7   2p3/2  3/2  -2   1     -35.61755244        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583731       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583750        25417.397     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684777        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684782        -1202.127    -0.333
   7   3p1/2 -1/2   1   5      -2.09842396        -6334.299     0.333
   7   3p3/2  1/2  -2   7      -2.03684788         1202.132     0.333
   7   3p1/2  1/2   1   2      -2.09842390         6334.293    -0.333
   7   3p3/2  3/2  -2   2      -2.03684793         3606.390     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149973     -2312162.604    -0.990
   8   1s1/2  1/2  -1   1    -430.22149981      2312162.601     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06580554      -209110.515    -0.998
   8   2s1/2  1/2  -1   2     -48.06582514       209110.406     0.998
                                                     -0.109     0.000

   8   2p3/2 -3/2  -2   9     -40.12050763       -35186.880    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051274       -11728.719    -0.333
   8   2p1/2 -1/2   1   5     -40.75411763       -61883.922     0.332
   8   2p3/2  1/2  -2   2     -40.12051786        11729.195     0.333
   8   2p1/2  1/2   1   2     -40.75411263        61883.464    -0.332
   8   2p3/2  3/2  -2   2     -40.12052298        35186.861     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50364258       -29954.705    -1.000
   8   3s1/2  1/2  -1   3      -4.50368848        29954.753     1.000
                                                      0.048    -0.000

   8   3p3/2 -3/2  -2  14      -2.39587477        -4288.397    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588962        -1428.768    -0.334
   8   3p1/2 -1/2   1   5      -2.47269975        -7569.770     0.334
   8   3p3/2  1/2  -2   3      -2.39590449         1430.169     0.333
   8   3p1/2  1/2   1   3      -2.47268482         7568.358    -0.332
   8   3p3/2  3/2  -2   3      -2.39591936         4288.408     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.064
                                      (S)            -0.064
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000004


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295857
                  INT       -0.0341295857     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006385
                  INT       -0.0000006385     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000205
                  INT        0.0000000205     RAT   0.9999999990
 IT   2  charge   DNS       -0.0119175950
                  INT       -0.0119175950     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000052814
                  INT       -0.0000052814     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002775
                  INT       -0.0000002775     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771867
                  INT        0.0100771867     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000119108
                  INT       -0.0000119108     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001751
                  INT        0.0000001751     RAT   0.9999999998
 IT   4  charge   DNS        0.0164370949
                  INT        0.0164370949     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000106540
                  INT       -0.0000106540     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000068
                  INT        0.0000000068     RAT   1.0000000016
 IT   5  charge   DNS       -0.0338885063
                  INT       -0.0338885063     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009799
                  INT       -0.0000009799     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   0.9999999993
 IT   6  charge   DNS       -0.0561977216
                  INT       -0.0561977216     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000034889
                  INT       -0.0000034889     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000020
                  INT       -0.0000000020     RAT   1.0000000074
 IT   7  charge   DNS       -0.0559627296
                  INT       -0.0559627296     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000021027
                  INT       -0.0000021027     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002638
                  INT       -0.0000002638     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415456
                  INT       -0.0452415456     RAT   1.0000000000
 IT   8  spin     DNS        0.0000151180
                  INT        0.0000151180     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000017248
                  INT       -0.0000017248     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998046
 <SCF>:     TOTDOSEF    27.2891393349  TOTDOSEFX   27.2891393349

 <CHRDNS>:  TOTNOS       8.9999998046  DQ          -0.0000001954
 <CHRDNS>:  TOTDOS      27.2891393349  TOTDOSX     27.2891393349


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0023  -0.0000   0.00013 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0023  -0.0001   0.00013 -0.00000    -0.01 v+c   -0.01
 E_band         2.23388633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0007  -0.0001   0.00005  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0007  -0.0001   0.00005  0.00000    -0.01 v+c   -0.00
 E_band         2.88150030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0004  -0.0002  -0.00000  0.00000     0.00 cor    0.01
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0005  -0.0002   0.00000  0.00000    -0.01 v+c   -0.00
 E_band         3.50840703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0007  -0.0000  -0.00004 -0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0008  -0.0000  -0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.15475334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0014   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0015   0.0000  -0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.06
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0032   0.0006   0.00018 -0.00001    -0.01 cor   -0.06
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0032   0.0007   0.00018 -0.00001     0.03 v+c   -0.04
 E_band         3.44867799 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956304 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339261208480     
 <SCF>:   QEL    21.894359290369724     
 <SCF>:   QEL    22.985998669479748     
 <SCF>:   QEL    24.062957511187943     
 <SCF>:   QEL    13.017555123319031     
 <SCF>:   QEL    21.942435704358601     
 <SCF>:   QEL    23.032462331264817     
 <SCF>:   QEL    24.112571736909064     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  8.9300D-07     B =  1.1265D-06
     rms-error for type  2:  V =  2.0675D-07     B =  1.4346D-06
     rms-error for type  3:  V =  1.6399D-07     B =  5.0151D-07
     rms-error for type  4:  V =  4.5992D-07     B =  3.4249D-06
     rms-error for type  5:  V =  7.0063D-07     B =  1.0627D-06
     rms-error for type  6:  V =  3.8371D-07     B =  6.2384D-07
     rms-error for type  7:  V =  6.0560D-07     B =  2.2683D-06
     rms-error for type  8:  V =  7.8690D-07     B =  1.1295D-06
     iter. 232     average:  V =  8.9300D-07     B =  3.4249D-06

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 232 ERR 0.893E-06 0.342E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633751      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633743       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048054       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048045        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122052        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122049        -1181.218    -0.333
   1   2p1/2 -1/2   1   6      -3.99354046        -6004.796     0.333
   1   2p3/2  1/2  -2   6      -3.96122045         1181.212     0.333
   1   2p1/2  1/2   1   2      -3.99354049         6004.802    -0.333
   1   2p3/2  3/2  -2   1      -3.96122041         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634902     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634898      1761355.707     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670337      -154130.093    -0.999
   2   2s1/2  1/2  -1   2     -38.12670225       154130.099     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958009       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957979        -8615.525    -0.333
   2   2p1/2 -1/2   1   5     -31.68258147       -45068.197     0.332
   2   2p3/2  1/2  -2   2     -31.25957949         8615.495     0.333
   2   2p1/2  1/2   1   2     -31.68258177        45068.226    -0.332
   2   2p3/2  3/2  -2   1     -31.25957919        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466326       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36465999        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289657        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289549         -988.600    -0.333
   2   3p1/2 -1/2   1   5      -1.68097448        -5185.816     0.333
   2   3p3/2  1/2  -2   2      -1.63289441          988.487     0.333
   2   3p1/2  1/2   1   2      -1.68097556         5185.929    -0.333
   2   3p3/2  3/2  -2   2      -1.63289333         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700976     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02700971      2023733.261     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231352      -180158.012    -0.998
   3   2s1/2  1/2  -1   2     -42.98230977       180158.032     0.998
                                                      0.020    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638604       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638505       -10092.090    -0.333
   3   2p1/2 -1/2   1   5     -36.10667683       -53013.479     0.332
   3   2p3/2  1/2  -2   6     -35.58638406        10091.993     0.333
   3   2p1/2  1/2   1   2     -36.10667780        53013.572    -0.332
   3   2p3/2  3/2  -2   2     -35.58638307        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948723       -25385.633    -1.000
   3   3s1/2  1/2  -1   3      -3.92947745        25385.627     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01203348        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203028        -1199.697    -0.333
   3   3p1/2 -1/2   1   5      -2.07344302        -6320.928     0.333
   3   3p3/2  1/2  -2   3      -2.01202709         1199.382     0.333
   3   3p1/2  1/2   1   3      -2.07344623         6321.245    -0.333
   3   3p3/2  3/2  -2   3      -2.01202389         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253779     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253772      2312159.035     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810237      -209108.800    -0.998
   4   2s1/2  1/2  -1   2     -48.04809776       209108.826     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271166       -35186.442    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271045       -11728.871    -0.333
   4   2p1/2 -1/2   1   5     -40.73630013       -61882.886     0.332
   4   2p3/2  1/2  -2   6     -40.10270924        11728.758     0.333
   4   2p1/2  1/2   1   2     -40.73630131        61882.995    -0.332
   4   2p3/2  3/2  -2   2     -40.10270803        35186.446     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778216       -29938.787    -1.000
   4   3s1/2  1/2  -1   3      -4.48777126        29938.776     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  13      -2.38084905        -4284.109    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084550        -1428.203    -0.333
   4   3p1/2 -1/2   1   5      -2.45754236        -7561.647     0.333
   4   3p3/2  1/2  -2   3      -2.38084196         1427.869     0.333
   4   3p1/2  1/2   1   3      -2.45754592         7561.983    -0.333
   4   3p3/2  3/2  -2   3      -2.38083842         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524744      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524743       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173775       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173772        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269820        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505600        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269819         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505601         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269817         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000040     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000035      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295551      -154128.599    -0.999
   6   2s1/2  1/2  -1   1     -38.16295528       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555870       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555863        -8615.278    -0.333
   6   2p1/2 -1/2   1   6     -31.71854651       -45066.948     0.332
   6   2p3/2  1/2  -2   2     -31.29555857         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854657        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555850        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335172       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335100        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934268        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934243         -991.858    -0.333
   6   3p1/2 -1/2   1   5      -1.70762480        -5202.738     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.833     0.333
   6   3p1/2  1/2   1   2      -1.70762505         5202.764    -0.333
   6   3p3/2  3/2  -2   2      -1.65934194         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756641     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756637      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357096      -180158.106    -0.998
   7   2s1/2  1/2  -1   1     -43.01357122       180158.105     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.61755226       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.985    -0.333
   7   2p1/2 -1/2   1   5     -36.13784156       -53013.231     0.332
   7   2p3/2  1/2  -2   2     -35.61755239        10091.991     0.333
   7   2p1/2  1/2   1   2     -36.13784150        53013.225    -0.332
   7   2p3/2  3/2  -2   1     -35.61755245        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583709       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583772        25417.398     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684755        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684775        -1202.120    -0.333
   7   3p1/2 -1/2   1   5      -2.09842403        -6334.306     0.333
   7   3p3/2  1/2  -2   2      -2.03684795         1202.140     0.333
   7   3p1/2  1/2   1   2      -2.09842383         6334.286    -0.333
   7   3p3/2  3/2  -2   2      -2.03684814         3606.390     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150065     -2312162.606    -0.990
   8   1s1/2  1/2  -1   1    -430.22150075      2312162.602     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06580476      -209110.522    -0.998
   8   2s1/2  1/2  -1   2     -48.06582655       209110.401     0.998
                                                     -0.121     0.000

   8   2p3/2 -3/2  -2   9     -40.12050715       -35186.881    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051284       -11728.692    -0.333
   8   2p1/2 -1/2   1   5     -40.75411830       -61883.948     0.332
   8   2p3/2  1/2  -2   2     -40.12051853        11729.222     0.333
   8   2p1/2  1/2   1   2     -40.75411274        61883.439    -0.332
   8   2p3/2  3/2  -2   2     -40.12052422        35186.860     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50364002       -29954.703    -1.000
   8   3s1/2  1/2  -1   3      -4.50369106        29954.756     1.000
                                                      0.053    -0.000

   8   3p3/2 -3/2  -2  14      -2.39587228        -4288.397    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588880        -1428.689    -0.334
   8   3p1/2 -1/2   1   5      -2.47270060        -7569.849     0.334
   8   3p3/2  1/2  -2   3      -2.39590533         1430.247     0.333
   8   3p1/2  1/2   1   3      -2.47268399         7568.279    -0.332
   8   3p3/2  3/2  -2   3      -2.39592187         4288.409     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.071
                                      (S)            -0.072
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000005


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295876
                  INT       -0.0341295876     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006997
                  INT       -0.0000006997     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000229
                  INT        0.0000000229     RAT   1.0000000001
 IT   2  charge   DNS       -0.0119175874
                  INT       -0.0119175874     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000059216
                  INT       -0.0000059216     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003057
                  INT       -0.0000003057     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771868
                  INT        0.0100771868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000134080
                  INT       -0.0000134080     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002010
                  INT        0.0000002010     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370892
                  INT        0.0164370892     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000119142
                  INT       -0.0000119142     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999117
 IT   5  charge   DNS       -0.0338885075
                  INT       -0.0338885075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000010904
                  INT       -0.0000010904     RAT   1.0000000000
 IT   6  charge   DNS       -0.0561977258
                  INT       -0.0561977258     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000038386
                  INT       -0.0000038386     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000007
                  INT        0.0000000007     RAT   1.0000000661
 IT   7  charge   DNS       -0.0559627361
                  INT       -0.0559627361     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000021462
                  INT       -0.0000021462     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003020
                  INT       -0.0000003020     RAT   0.9999999999
 IT   8  charge   DNS       -0.0452415566
                  INT       -0.0452415566     RAT   1.0000000000
 IT   8  spin     DNS        0.0000170893
                  INT        0.0000170893     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000019265
                  INT       -0.0000019265     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999363
 <SCF>:     TOTDOSEF    27.2891375292  TOTDOSEFX   27.2891375292

 <CHRDNS>:  TOTNOS       8.9999999363  DQ          -0.0000000637
 <CHRDNS>:  TOTDOS      27.2891375292  TOTDOSX     27.2891375292


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086934


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0003  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28607628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0026  -0.0001   0.00015 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0026  -0.0001   0.00015 -0.00000    -0.01 v+c   -0.01
 E_band         2.23388634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0008  -0.0002   0.00005  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0008  -0.0002   0.00005  0.00000    -0.02 v+c   -0.00
 E_band         2.88150032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0005  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0006  -0.0002  -0.00000  0.00000    -0.02 v+c   -0.00
 E_band         3.50840705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0008  -0.0000  -0.00004 -0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0009  -0.0000  -0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.15475336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0016   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3104   0.0663    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0017   0.0000  -0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0036   0.0007   0.00020 -0.00001    -0.01 cor   -0.07
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0036   0.0007   0.00020 -0.00001     0.03 v+c   -0.04
 E_band         3.44867793 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339255323369     
 <SCF>:   QEL    21.894359294648005     
 <SCF>:   QEL    22.985998686740562     
 <SCF>:   QEL    24.062957532351433     
 <SCF>:   QEL    13.017555144839267     
 <SCF>:   QEL    21.942435733349441     
 <SCF>:   QEL    23.032462357916110     
 <SCF>:   QEL    24.112571612052168     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  7.9081D-07     B =  1.0886D-06
     rms-error for type  2:  V =  2.0781D-07     B =  1.2958D-06
     rms-error for type  3:  V =  1.1160D-07     B =  4.8030D-07
     rms-error for type  4:  V =  6.1125D-07     B =  3.3397D-06
     rms-error for type  5:  V =  4.6854D-07     B =  9.9616D-07
     rms-error for type  6:  V =  4.9035D-07     B =  5.6619D-07
     rms-error for type  7:  V =  8.5693D-07     B =  2.2315D-06
     rms-error for type  8:  V =  1.4015D-06     B =  1.3158D-06
     iter. 233     average:  V =  1.4015D-06     B =  3.3397D-06

     execution time for last iteration        13.395 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 233 ERR 0.140E-05 0.334E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750480     2     4    core     -
          Al     1  13   2  p  1/2      -3.993540
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754115
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633751      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633743       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048054       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048045        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122053        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122049        -1181.218    -0.333
   1   2p1/2 -1/2   1   6      -3.99354046        -6004.796     0.333
   1   2p3/2  1/2  -2   6      -3.96122046         1181.212     0.333
   1   2p1/2  1/2   1   2      -3.99354050         6004.802    -0.333
   1   2p3/2  3/2  -2   1      -3.96122042         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634899     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634896      1761355.707     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670332      -154130.093    -0.999
   2   2s1/2  1/2  -1   2     -38.12670225       154130.098     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.25958005       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957976        -8615.524    -0.333
   2   2p1/2 -1/2   1   5     -31.68258145       -45068.197     0.332
   2   2p3/2  1/2  -2   2     -31.25957947         8615.495     0.333
   2   2p1/2  1/2   1   2     -31.68258174        45068.226    -0.332
   2   2p3/2  3/2  -2   1     -31.25957918        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466320       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466004        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289651        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289547         -988.598    -0.333
   2   3p1/2 -1/2   1   5      -1.68097449        -5185.818     0.333
   2   3p3/2  1/2  -2   2      -1.63289442          988.489     0.333
   2   3p1/2  1/2   1   2      -1.68097554         5185.927    -0.333
   2   3p3/2  3/2  -2   2      -1.63289338         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700973     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02700968      2023733.261     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231342      -180158.012    -0.998
   3   2s1/2  1/2  -1   2     -42.98230981       180158.032     0.998
                                                      0.020    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638596       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638500       -10092.088    -0.333
   3   2p1/2 -1/2   1   5     -36.10667682       -53013.481     0.332
   3   2p3/2  1/2  -2   6     -35.58638405        10091.995     0.333
   3   2p1/2  1/2   1   2     -36.10667775        53013.570    -0.332
   3   2p3/2  3/2  -2   2     -35.58638310        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948704       -25385.633    -1.000
   3   3s1/2  1/2  -1   3      -3.92947762        25385.627     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01203329        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01203022        -1199.692    -0.333
   3   3p1/2 -1/2   1   5      -2.07344307        -6320.934     0.333
   3   3p3/2  1/2  -2   3      -2.01202714         1199.387     0.333
   3   3p1/2  1/2   1   3      -2.07344616         6321.239    -0.333
   3   3p3/2  3/2  -2   3      -2.01202406         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253777     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253770      2312159.035     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810224      -209108.801    -0.998
   4   2s1/2  1/2  -1   2     -48.04809783       209108.825     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271155       -35186.442    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271039       -11728.869    -0.333
   4   2p1/2 -1/2   1   5     -40.73630012       -61882.889     0.332
   4   2p3/2  1/2  -2   6     -40.10270924        11728.761     0.333
   4   2p1/2  1/2   1   2     -40.73630125        61882.992    -0.332
   4   2p3/2  3/2  -2   2     -40.10270808        35186.446     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778192       -29938.786    -1.000
   4   3s1/2  1/2  -1   3      -4.48777149        29938.777     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  13      -2.38084881        -4284.109    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084542        -1428.196    -0.333
   4   3p1/2 -1/2   1   5      -2.45754244        -7561.654     0.333
   4   3p3/2  1/2  -2   3      -2.38084203         1427.876     0.333
   4   3p1/2  1/2   1   3      -2.45754584         7561.976    -0.333
   4   3p3/2  3/2  -2   3      -2.38083864         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524741      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524740       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173771        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269820        -1182.501    -0.333
   5   2p1/2 -1/2   1   6      -4.01505599        -6011.259     0.333
   5   2p3/2  1/2  -2   6      -3.98269818         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505600         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269817         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000043     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000039      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295550      -154128.599    -0.999
   6   2s1/2  1/2  -1   1     -38.16295527       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555870       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555863        -8615.278    -0.333
   6   2p1/2 -1/2   1   6     -31.71854650       -45066.948     0.332
   6   2p3/2  1/2  -2   2     -31.29555856         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854657        45066.955    -0.332
   6   2p3/2  3/2  -2   1     -31.29555850        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335171       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335099        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934267        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934243         -991.858    -0.333
   6   3p1/2 -1/2   1   5      -1.70762479        -5202.738     0.333
   6   3p3/2  1/2  -2   2      -1.65934218          991.833     0.333
   6   3p1/2  1/2   1   2      -1.70762504         5202.764    -0.333
   6   3p3/2  3/2  -2   2      -1.65934194         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756645     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756642      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357098      -180158.106    -0.998
   7   2s1/2  1/2  -1   1     -43.01357120       180158.105     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.61755228       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755233       -10091.985    -0.333
   7   2p1/2 -1/2   1   5     -36.13784156       -53013.230     0.332
   7   2p3/2  1/2  -2   2     -35.61755239        10091.991     0.333
   7   2p1/2  1/2   1   2     -36.13784151        53013.225    -0.332
   7   2p3/2  3/2  -2   1     -35.61755244        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583713       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583767        25417.398     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684759        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684776        -1202.121    -0.333
   7   3p1/2 -1/2   1   5      -2.09842401        -6334.305     0.333
   7   3p3/2  1/2  -2   2      -2.03684793         1202.138     0.333
   7   3p1/2  1/2   1   2      -2.09842384         6334.288    -0.333
   7   3p3/2  3/2  -2   2      -2.03684810         3606.390     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150046     -2312162.605    -0.990
   8   1s1/2  1/2  -1   1    -430.22150056      2312162.602     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06580503      -209110.520    -0.998
   8   2s1/2  1/2  -1   2     -48.06582607       209110.402     0.998
                                                     -0.117     0.000

   8   2p3/2 -3/2  -2   9     -40.12050733       -35186.881    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051282       -11728.701    -0.333
   8   2p1/2 -1/2   1   5     -40.75411808       -61883.939     0.332
   8   2p3/2  1/2  -2   2     -40.12051831        11729.213     0.333
   8   2p1/2  1/2   1   2     -40.75411271        61883.448    -0.332
   8   2p3/2  3/2  -2   2     -40.12052380        35186.861     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50364090       -29954.704    -1.000
   8   3s1/2  1/2  -1   3      -4.50369017        29954.755     1.000
                                                      0.051    -0.000

   8   3p3/2 -3/2  -2  14      -2.39587313        -4288.397    -1.000
   8   3p3/2 -1/2  -2   3      -2.39588908        -1428.716    -0.334
   8   3p1/2 -1/2   1   5      -2.47270031        -7569.822     0.334
   8   3p3/2  1/2  -2   3      -2.39590504         1430.220     0.333
   8   3p1/2  1/2   1   3      -2.47268427         7568.306    -0.332
   8   3p3/2  3/2  -2   3      -2.39592100         4288.409     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.069
                                      (S)            -0.069
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000005


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295872
                  INT       -0.0341295872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006757
                  INT       -0.0000006757     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000221
                  INT        0.0000000221     RAT   0.9999999999
 IT   2  charge   DNS       -0.0119175909
                  INT       -0.0119175909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000057133
                  INT       -0.0000057133     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002951
                  INT       -0.0000002951     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771870
                  INT        0.0100771870     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000129262
                  INT       -0.0000129262     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001935
                  INT        0.0000001935     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370915
                  INT        0.0164370915     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000114908
                  INT       -0.0000114908     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338885073
                  INT       -0.0338885073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000010521
                  INT       -0.0000010521     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000001
                  INT       -0.0000000001     RAT   0.9999999361
 IT   6  charge   DNS       -0.0561977243
                  INT       -0.0561977243     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000037064
                  INT       -0.0000037064     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   1.0000000007
 IT   7  charge   DNS       -0.0559627339
                  INT       -0.0559627339     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000020878
                  INT       -0.0000020878     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002904
                  INT       -0.0000002904     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415536
                  INT       -0.0452415536     RAT   1.0000000000
 IT   8  spin     DNS        0.0000164781
                  INT        0.0000164781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018589
                  INT       -0.0000018589     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998807
 <SCF>:     TOTDOSEF    27.2891379196  TOTDOSEFX   27.2891379196

 <CHRDNS>:  TOTNOS       8.9999998807  DQ          -0.0000001193
 <CHRDNS>:  TOTDOS      27.2891379196  TOTDOSX     27.2891379196


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000012 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086935


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0003  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.00
 E_band         1.28607629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0025  -0.0001   0.00014 -0.00000    -0.00 cor    0.01
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0025  -0.0001   0.00014 -0.00000    -0.01 v+c   -0.01
 E_band         2.23388634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0008  -0.0002   0.00005  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0008  -0.0002   0.00005  0.00000    -0.02 v+c   -0.00
 E_band         2.88150034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0005  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0005  -0.0002  -0.00000  0.00000    -0.02 v+c   -0.00
 E_band         3.50840707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0008  -0.0000  -0.00004 -0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0009  -0.0000  -0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.15475337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   15.8811   3.5849    0.0016   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3104   0.0663    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0016   0.0000  -0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0034   0.0007   0.00020 -0.00001    -0.01 cor   -0.07
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0035   0.0007   0.00019 -0.00001     0.03 v+c   -0.04
 E_band         3.44867796 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956309 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339263705697     
 <SCF>:   QEL    21.894359280951019     
 <SCF>:   QEL    22.985998681119042     
 <SCF>:   QEL    24.062957538047030     
 <SCF>:   QEL    13.017555139574634     
 <SCF>:   QEL    21.942435719343564     
 <SCF>:   QEL    23.032462346791334     
 <SCF>:   QEL    24.112571638695982     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455510

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.7570D-07     B =  1.0343D-06
     rms-error for type  2:  V =  4.0552D-07     B =  1.2381D-06
     rms-error for type  3:  V =  1.4560D-07     B =  4.6267D-07
     rms-error for type  4:  V =  6.3365D-07     B =  3.2774D-06
     rms-error for type  5:  V =  4.1075D-07     B =  9.2463D-07
     rms-error for type  6:  V =  3.6928D-07     B =  5.5524D-07
     rms-error for type  7:  V =  7.1777D-07     B =  2.1710D-06
     rms-error for type  8:  V =  1.0332D-06     B =  1.2102D-06
     iter. 234     average:  V =  1.0332D-06     B =  3.2774D-06

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 234 ERR 0.103E-05 0.328E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455510    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586384     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650001     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221500     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065815     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754115
          Cr     8  24   2  p  3/2     -40.120515     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633749      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633743       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048056       -23336.121    -1.000
   1   2s1/2  1/2  -1   2      -6.75048049        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122055        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122052        -1181.217    -0.333
   1   2p1/2 -1/2   1   6      -3.99354050        -6004.797     0.333
   1   2p3/2  1/2  -2   6      -3.96122049         1181.212     0.333
   1   2p1/2  1/2   1   2      -3.99354053         6004.802    -0.333
   1   2p3/2  3/2  -2   1      -3.96122047         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634890     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634888      1761355.707     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670312      -154130.093    -0.999
   2   2s1/2  1/2  -1   2     -38.12670230       154130.098     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957987       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957965        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.68258141       -45068.200     0.332
   2   2p3/2  1/2  -2   2     -31.25957943         8615.498     0.333
   2   2p1/2  1/2   1   2     -31.68258163        45068.222    -0.332
   2   2p3/2  3/2  -2   1     -31.25957921        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466282       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466039        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289613        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289533         -988.585    -0.333
   2   3p1/2 -1/2   1   5      -1.68097460        -5185.831     0.333
   2   3p3/2  1/2  -2   2      -1.63289453          988.502     0.333
   2   3p1/2  1/2   1   2      -1.68097540         5185.914    -0.333
   2   3p3/2  3/2  -2   2      -1.63289372         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700964     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02700960      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231287      -180158.014    -0.998
   3   2s1/2  1/2  -1   2     -42.98231020       180158.029     0.998
                                                      0.015    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638550       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638479       -10092.076    -0.333
   3   2p1/2 -1/2   1   5     -36.10667686       -53013.493     0.332
   3   2p3/2  1/2  -2   7     -35.58638409        10092.007     0.333
   3   2p1/2  1/2   1   2     -36.10667755        53013.558    -0.332
   3   2p3/2  3/2  -2   2     -35.58638339        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948578       -25385.632    -1.000
   3   3s1/2  1/2  -1   3      -3.92947885        25385.628     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01203206        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202980        -1199.651    -0.333
   3   3p1/2 -1/2   1   5      -2.07344347        -6320.974     0.333
   3   3p3/2  1/2  -2   3      -2.01202753         1199.428     0.333
   3   3p1/2  1/2   1   2      -2.07344574         6321.199    -0.333
   3   3p3/2  3/2  -2   3      -2.01202527         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253776     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253771      2312159.035     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810137      -209108.805    -0.998
   4   2s1/2  1/2  -1   2     -48.04809851       209108.821     0.998
                                                      0.016    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271085       -35186.443    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271010       -11728.850    -0.333
   4   2p1/2 -1/2   1   5     -40.73630023       -61882.907     0.332
   4   2p3/2  1/2  -2   7     -40.10270935        11728.780     0.333
   4   2p1/2  1/2   1   2     -40.73630096        61882.974    -0.332
   4   2p3/2  3/2  -2   2     -40.10270860        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778008       -29938.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48777330        29938.778     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  13      -2.38084702        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084482        -1428.140    -0.333
   4   3p1/2 -1/2   1   5      -2.45754302        -7561.710     0.333
   4   3p3/2  1/2  -2   2      -2.38084261         1427.932     0.333
   4   3p1/2  1/2   1   2      -2.45754523         7561.919    -0.333
   4   3p3/2  3/2  -2   2      -2.38084041         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524730      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524729       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173773       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173770        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269820        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269819        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505598        -6011.260     0.333
   5   2p3/2  1/2  -2   2      -3.98269817         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505599         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269816         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000060     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000057      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295549      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295527       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555870       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555864        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854652       -45066.948     0.332
   6   2p3/2  1/2  -2   2     -31.29555858         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854658        45066.954    -0.332
   6   2p3/2  3/2  -2   1     -31.29555852        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335166       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335101        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934262        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934240         -991.857    -0.333
   6   3p1/2 -1/2   1   5      -1.70762479        -5202.740     0.333
   6   3p3/2  1/2  -2   2      -1.65934218          991.834     0.333
   6   3p1/2  1/2   1   2      -1.70762501         5202.763    -0.333
   6   3p3/2  3/2  -2   2      -1.65934195         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756667     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756664      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357114      -180158.106    -0.998
   7   2s1/2  1/2  -1   1     -43.01357109       180158.106     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755243       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755242       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13784158       -53013.227     0.332
   7   2p3/2  1/2  -2   2     -35.61755240        10091.987     0.333
   7   2p1/2  1/2   1   2     -36.13784159        53013.229    -0.332
   7   2p3/2  3/2  -2   1     -35.61755239        30275.964     0.998
                                                      0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583746       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583732        25417.397     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684791        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684786        -1202.132    -0.333
   7   3p1/2 -1/2   1   5      -2.09842389        -6334.294     0.333
   7   3p3/2  1/2  -2   7      -2.03684781         1202.127     0.333
   7   3p1/2  1/2   1   2      -2.09842394         6334.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03684775         3606.390     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22149976     -2312162.605    -0.990
   8   1s1/2  1/2  -1   1    -430.22149983      2312162.602     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06580721      -209110.504    -0.998
   8   2s1/2  1/2  -1   2     -48.06582313       209110.416     0.998
                                                     -0.089     0.000

   8   2p3/2 -3/2  -2   9     -40.12050890       -35186.878    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051306       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.75411700       -61883.879     0.332
   8   2p3/2  1/2  -2   7     -40.12051721        11729.150     0.333
   8   2p1/2  1/2   1   2     -40.75411293        61883.507    -0.332
   8   2p3/2  3/2  -2   2     -40.12052137        35186.863     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50364688       -29954.710    -1.000
   8   3s1/2  1/2  -1   3      -4.50368417        29954.749     1.000
                                                      0.039    -0.000

   8   3p3/2 -3/2  -2  14      -2.39587895        -4288.398    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589102        -1428.899    -0.334
   8   3p1/2 -1/2   1   5      -2.47269834        -7569.638     0.333
   8   3p3/2  1/2  -2   3      -2.39590309         1430.037     0.333
   8   3p1/2  1/2   1   3      -2.47268621         7568.491    -0.333
   8   3p3/2  3/2  -2   3      -2.39591517         4288.407     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.052
                                      (S)            -0.052
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295862
                  INT       -0.0341295862     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005177
                  INT       -0.0000005177     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000165
                  INT        0.0000000165     RAT   1.0000000006
 IT   2  charge   DNS       -0.0119175989
                  INT       -0.0119175989     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000042825
                  INT       -0.0000042825     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002250
                  INT       -0.0000002250     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771866
                  INT        0.0100771866     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000096082
                  INT       -0.0000096082     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001404
                  INT        0.0000001404     RAT   1.0000000001
 IT   4  charge   DNS        0.0164370969
                  INT        0.0164370969     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000086051
                  INT       -0.0000086051     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000078
                  INT        0.0000000078     RAT   0.9999999961
 IT   5  charge   DNS       -0.0338885068
                  INT       -0.0338885068     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007931
                  INT       -0.0000007931     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999908
 IT   6  charge   DNS       -0.0561977208
                  INT       -0.0561977208     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000028295
                  INT       -0.0000028295     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   0.9999999954
 IT   7  charge   DNS       -0.0559627291
                  INT       -0.0559627291     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000017602
                  INT       -0.0000017602     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002096
                  INT       -0.0000002096     RAT   1.0000000001
 IT   8  charge   DNS       -0.0452415462
                  INT       -0.0452415462     RAT   1.0000000000
 IT   8  spin     DNS        0.0000122283
                  INT        0.0000122283     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013975
                  INT       -0.0000013975     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997488
 <SCF>:     TOTDOSEF    27.2891391709  TOTDOSEFX   27.2891391709

 <CHRDNS>:  TOTNOS       8.9999997488  DQ          -0.0000002512
 <CHRDNS>:  TOTDOS      27.2891391709  TOTDOSX     27.2891391709


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000025 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0019  -0.0000   0.00011 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0019  -0.0000   0.00011 -0.00000    -0.01 v+c   -0.00
 E_band         2.23388636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0006  -0.0001   0.00004  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0006  -0.0001   0.00004  0.00000    -0.01 v+c   -0.00
 E_band         2.88150036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0003  -0.0001   0.00000  0.00000     0.00 cor    0.01
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0004  -0.0001   0.00000  0.00000    -0.01 v+c   -0.00
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0006  -0.0000  -0.00003 -0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0006  -0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.15475338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0011   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0012   0.0000  -0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0026   0.0005   0.00015 -0.00001    -0.01 cor   -0.05
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0026   0.0005   0.00015 -0.00001     0.02 v+c   -0.03
 E_band         3.44867808 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956316 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339275053407     
 <SCF>:   QEL    21.894359257090713     
 <SCF>:   QEL    22.985998664141093     
 <SCF>:   QEL    24.062957527968951     
 <SCF>:   QEL    13.017555120831359     
 <SCF>:   QEL    21.942435687219852     
 <SCF>:   QEL    23.032462306426272     
 <SCF>:   QEL    24.112571766643139     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  2.7208D-07     B =  7.7771D-07
     rms-error for type  2:  V =  7.5981D-07     B =  1.0301D-06
     rms-error for type  3:  V =  3.6202D-07     B =  4.0073D-07
     rms-error for type  4:  V =  4.8355D-07     B =  3.0050D-06
     rms-error for type  5:  V =  4.7186D-07     B =  6.0476D-07
     rms-error for type  6:  V =  4.2221D-07     B =  5.3977D-07
     rms-error for type  7:  V =  2.5560D-07     B =  1.8884D-06
     rms-error for type  8:  V =  7.9664D-07     B =  5.7999D-07
     iter. 235     average:  V =  7.9664D-07     B =  3.0050D-06

     execution time for last iteration        13.602 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 235 ERR 0.797E-06 0.300E-05 EF  0.70087  0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650001     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718547
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065815     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754115
          Cr     8  24   2  p  3/2     -40.120515     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633754      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633749       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048058       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048052        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122058        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122055        -1181.217    -0.333
   1   2p1/2 -1/2   1   6      -3.99354053        -6004.797     0.333
   1   2p3/2  1/2  -2   6      -3.96122052         1181.213     0.333
   1   2p1/2  1/2   1   2      -3.99354056         6004.802    -0.333
   1   2p3/2  3/2  -2   1      -3.96122050         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634908     -1761355.707    -0.992
   2   1s1/2  1/2  -1   1    -355.61634906      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670318      -154130.094    -0.999
   2   2s1/2  1/2  -1   2     -38.12670236       154130.098     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957994       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957972        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.68258148       -45068.200     0.332
   2   2p3/2  1/2  -2   2     -31.25957950         8615.499     0.333
   2   2p1/2  1/2   1   2     -31.68258170        45068.222    -0.332
   2   2p3/2  3/2  -2   1     -31.25957928        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466282       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466040        21218.276     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63289613        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289534         -988.585    -0.333
   2   3p1/2 -1/2   1   5      -1.68097461        -5185.831     0.333
   2   3p3/2  1/2  -2   2      -1.63289454          988.502     0.333
   2   3p1/2  1/2   1   2      -1.68097541         5185.914    -0.333
   2   3p3/2  3/2  -2   2      -1.63289374         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02700985     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02700981      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231296      -180158.015    -0.998
   3   2s1/2  1/2  -1   2     -42.98231027       180158.029     0.998
                                                      0.015    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638560       -30276.123    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638489       -10092.076    -0.333
   3   2p1/2 -1/2   1   5     -36.10667695       -53013.492     0.332
   3   2p3/2  1/2  -2   7     -35.58638418        10092.007     0.333
   3   2p1/2  1/2   1   2     -36.10667765        53013.559    -0.332
   3   2p3/2  3/2  -2   2     -35.58638347        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948583       -25385.632    -1.000
   3   3s1/2  1/2  -1   3      -3.92947881        25385.628     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01203211        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202982        -1199.653    -0.333
   3   3p1/2 -1/2   1   5      -2.07344346        -6320.973     0.333
   3   3p3/2  1/2  -2   3      -2.01202753         1199.426     0.333
   3   3p1/2  1/2   1   2      -2.07344576         6321.200    -0.333
   3   3p3/2  3/2  -2   3      -2.01202523         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253800     -2312159.034    -0.990
   4   1s1/2  1/2  -1   1    -430.20253795      2312159.035     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810155      -209108.805    -0.998
   4   2s1/2  1/2  -1   2     -48.04809850       209108.822     0.998
                                                      0.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271103       -35186.443    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271023       -11728.852    -0.333
   4   2p1/2 -1/2   1   5     -40.73630031       -61882.905     0.332
   4   2p3/2  1/2  -2   7     -40.10270943        11728.777     0.333
   4   2p1/2  1/2   1   2     -40.73630109        61882.976    -0.332
   4   2p3/2  3/2  -2   2     -40.10270863        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778031       -29938.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48777309        29938.778     1.000
                                                     -0.007     0.000

   4   3p3/2 -3/2  -2  13      -2.38084725        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084490        -1428.147    -0.333
   4   3p1/2 -1/2   1   5      -2.45754296        -7561.703     0.333
   4   3p3/2  1/2  -2   2      -2.38084255         1427.925     0.333
   4   3p1/2  1/2   1   2      -2.45754532         7561.926    -0.333
   4   3p3/2  3/2  -2   2      -2.38084021         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524731      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524730       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173775       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173772        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269822        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269821        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505600        -6011.260     0.333
   5   2p3/2  1/2  -2   2      -3.98269820         1182.498     0.333
   5   2p1/2  1/2   1   2      -4.01505601         6011.262    -0.333
   5   2p3/2  3/2  -2   1      -3.98269819         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000053     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000050      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295547      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295526       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555868       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555862        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854650       -45066.948     0.332
   6   2p3/2  1/2  -2   2     -31.29555856         8615.271     0.333
   6   2p1/2  1/2   1   2     -31.71854656        45066.954    -0.332
   6   2p3/2  3/2  -2   1     -31.29555850        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335166       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335102        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934262        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934240         -991.857    -0.333
   6   3p1/2 -1/2   1   5      -1.70762480        -5202.740     0.333
   6   3p3/2  1/2  -2   2      -1.65934219          991.834     0.333
   6   3p1/2  1/2   1   2      -1.70762502         5202.762    -0.333
   6   3p3/2  3/2  -2   2      -1.65934197         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756659     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756657      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357110      -180158.106    -0.998
   7   2s1/2  1/2  -1   1     -43.01357109       180158.106     0.998
                                                     -0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.61755238       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755238       -10091.988    -0.333
   7   2p1/2 -1/2   1   6     -36.13784156       -53013.228     0.332
   7   2p3/2  1/2  -2   2     -35.61755238        10091.988     0.333
   7   2p1/2  1/2   1   2     -36.13784156        53013.228    -0.332
   7   2p3/2  3/2  -2   1     -35.61755237        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583742       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583738        25417.397     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03684787        -3606.389    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684785        -1202.131    -0.333
   7   3p1/2 -1/2   1   5      -2.09842391        -6334.295     0.333
   7   3p3/2  1/2  -2   2      -2.03684783         1202.129     0.333
   7   3p1/2  1/2   1   2      -2.09842393         6334.297    -0.333
   7   3p3/2  3/2  -2   2      -2.03684781         3606.390     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150049     -2312162.605    -0.990
   8   1s1/2  1/2  -1   1    -430.22150056      2312162.603     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06580742      -209110.505    -0.998
   8   2s1/2  1/2  -1   2     -48.06582340       209110.416     0.998
                                                     -0.089     0.000

   8   2p3/2 -3/2  -2   9     -40.12050917       -35186.878    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051334       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.75411730       -61883.880     0.332
   8   2p3/2  1/2  -2   7     -40.12051752        11729.151     0.333
   8   2p1/2  1/2   1   2     -40.75411322        61883.507    -0.332
   8   2p3/2  3/2  -2   2     -40.12052169        35186.863     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50364682       -29954.710    -1.000
   8   3s1/2  1/2  -1   3      -4.50368427        29954.749     1.000
                                                      0.039    -0.000

   8   3p3/2 -3/2  -2  14      -2.39587889        -4288.398    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589101        -1428.896    -0.334
   8   3p1/2 -1/2   1   5      -2.47269839        -7569.640     0.333
   8   3p3/2  1/2  -2   3      -2.39590314         1430.040     0.333
   8   3p1/2  1/2   1   3      -2.47268620         7568.488    -0.333
   8   3p3/2  3/2  -2   3      -2.39591527         4288.407     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.052
                                      (S)            -0.053
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295902
                  INT       -0.0341295902     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005155
                  INT       -0.0000005155     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000166
                  INT        0.0000000166     RAT   0.9999999998
 IT   2  charge   DNS       -0.0119175819
                  INT       -0.0119175819     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000043178
                  INT       -0.0000043178     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002247
                  INT       -0.0000002247     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771839
                  INT        0.0100771839     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000096992
                  INT       -0.0000096992     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001432
                  INT        0.0000001432     RAT   1.0000000000
 IT   4  charge   DNS        0.0164370820
                  INT        0.0164370820     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000086570
                  INT       -0.0000086570     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   1.0000000029
 IT   5  charge   DNS       -0.0338885092
                  INT       -0.0338885092     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007960
                  INT       -0.0000007960     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000781
 IT   6  charge   DNS       -0.0561977308
                  INT       -0.0561977308     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000028238
                  INT       -0.0000028238     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000017
                  INT       -0.0000000017     RAT   1.0000000041
 IT   7  charge   DNS       -0.0559627444
                  INT       -0.0559627444     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000017018
                  INT       -0.0000017018     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002129
                  INT       -0.0000002129     RAT   0.9999999999
 IT   8  charge   DNS       -0.0452415657
                  INT       -0.0452415657     RAT   1.0000000000
 IT   8  spin     DNS        0.0000123781
                  INT        0.0000123781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000014059
                  INT       -0.0000014059     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000548
 <SCF>:     TOTDOSEF    27.2891358791  TOTDOSEFX   27.2891358791

 <CHRDNS>:  TOTNOS       9.0000000548  DQ           0.0000000548
 <CHRDNS>:  TOTDOS      27.2891358791  TOTDOSX     27.2891358791


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0019  -0.0000   0.00011 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0019  -0.0000   0.00011 -0.00000    -0.01 v+c   -0.00
 E_band         2.23388637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0006  -0.0001   0.00004  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0006  -0.0001   0.00004  0.00000    -0.01 v+c   -0.00
 E_band         2.88150036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0004  -0.0001  -0.00000  0.00000     0.00 cor    0.01
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0004  -0.0001  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         3.50840710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0001  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0006  -0.0000  -0.00003 -0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0006  -0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.15475339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0011   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0012   0.0000  -0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0026   0.0005   0.00015 -0.00001    -0.01 cor   -0.05
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0026   0.0005   0.00015 -0.00001     0.02 v+c   -0.03
 E_band         3.44867804 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0001           -0.00000
 E_band         4.87956315 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339260606341     
 <SCF>:   QEL    21.894359282824805     
 <SCF>:   QEL    22.985998676286652     
 <SCF>:   QEL    24.062957511905875     
 <SCF>:   QEL    13.017555137227694     
 <SCF>:   QEL    21.942435716751660     
 <SCF>:   QEL    23.032462323017334     
 <SCF>:   QEL    24.112571717463474     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756   0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1462D-07     B =  7.0391D-07
     rms-error for type  2:  V =  3.8216D-07     B =  8.9844D-07
     rms-error for type  3:  V =  1.5525D-07     B =  3.8684D-07
     rms-error for type  4:  V =  3.1277D-07     B =  2.8652D-06
     rms-error for type  5:  V =  2.4122D-07     B =  5.0531D-07
     rms-error for type  6:  V =  1.9084D-07     B =  5.0300D-07
     rms-error for type  7:  V =  1.4832D-07     B =  1.8069D-06
     rms-error for type  8:  V =  2.6287D-07     B =  5.5802D-07
     iter. 236     average:  V =  3.8216D-07     B =  2.8652D-06

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 236 ERR 0.382E-06 0.287E-05 EF  0.70087 -0.00000 D  27.289 M   0.0001  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650001     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137842
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633765      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633761       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048066       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048062        23336.121     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122066        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122064        -1181.217    -0.333
   1   2p1/2 -1/2   1   6      -3.99354063        -6004.798     0.333
   1   2p3/2  1/2  -2   2      -3.96122063         1181.213     0.333
   1   2p1/2  1/2   1   2      -3.99354065         6004.801    -0.333
   1   2p3/2  3/2  -2   1      -3.96122061         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634946     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634944      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670314      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670256       154130.098     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957995       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957980        -8615.518    -0.333
   2   2p1/2 -1/2   1   5     -31.68258163       -45068.204     0.332
   2   2p3/2  1/2  -2   2     -31.25957964         8615.502     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.219    -0.332
   2   2p3/2  3/2  -2   1     -31.25957949        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466245       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466077        21218.276     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289577        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289522         -988.572    -0.333
   2   3p1/2 -1/2   1   5      -1.68097473        -5185.843     0.333
   2   3p3/2  1/2  -2   2      -1.63289466          988.515     0.333
   2   3p1/2  1/2   1   2      -1.68097529         5185.901    -0.333
   2   3p3/2  3/2  -2   2      -1.63289410         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701030     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701028      2023733.262     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231267      -180158.017    -0.998
   3   2s1/2  1/2  -1   2     -42.98231079       180158.028     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638543       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638493       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.10667721       -53013.503     0.332
   3   2p3/2  1/2  -2   7     -35.58638444        10092.017     0.333
   3   2p1/2  1/2   1   2     -36.10667769        53013.549    -0.332
   3   2p3/2  3/2  -2   2     -35.58638394        30276.126     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948478       -25385.632    -1.000
   3   3s1/2  1/2  -1   3      -3.92947988        25385.629     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01203108        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202948        -1199.619    -0.333
   3   3p1/2 -1/2   1   5      -2.07344382        -6321.007     0.333
   3   3p3/2  1/2  -2   2      -2.01202788         1199.460     0.333
   3   3p1/2  1/2   1   2      -2.07344542         6321.166    -0.333
   3   3p3/2  3/2  -2   2      -2.01202628         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253858     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20253855      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810120      -209108.808    -0.998
   4   2s1/2  1/2  -1   2     -48.04809909       209108.820     0.998
                                                      0.012    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271082       -35186.443    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271027       -11728.840    -0.333
   4   2p1/2 -1/2   1   5     -40.73630060       -61882.916     0.332
   4   2p3/2  1/2  -2   2     -40.10270972        11728.789     0.333
   4   2p1/2  1/2   1   2     -40.73630114        61882.966    -0.332
   4   2p3/2  3/2  -2   2     -40.10270916        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777922       -29938.784    -1.000
   4   3s1/2  1/2  -1   2      -4.48777422        29938.779     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  13      -2.38084618        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084455        -1428.112    -0.333
   4   3p1/2 -1/2   1   5      -2.45754334        -7561.738     0.333
   4   3p3/2  1/2  -2   2      -2.38084293         1427.959     0.333
   4   3p1/2  1/2   1   2      -2.45754497         7561.892    -0.333
   4   3p3/2  3/2  -2   2      -2.38084131         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524722      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524722       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173778       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173777        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269825        -3547.498    -1.000
   5   2p3/2 -1/2  -2   3      -3.98269825        -1182.500    -0.333
   5   2p1/2 -1/2   1   6      -4.01505605        -6011.260     0.333
   5   2p3/2  1/2  -2   2      -3.98269824         1182.499     0.333
   5   2p1/2  1/2   1   2      -4.01505605         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269824         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000051     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000049      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295539      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295521       154128.601     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555860       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555855        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854644       -45066.949     0.332
   6   2p3/2  1/2  -2   2     -31.29555850         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854649        45066.954    -0.332
   6   2p3/2  3/2  -2   1     -31.29555845        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335162       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335106        21260.957     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934258        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934239         -991.855    -0.333
   6   3p1/2 -1/2   1   5      -1.70762481        -5202.741     0.333
   6   3p3/2  1/2  -2   2      -1.65934220          991.836     0.333
   6   3p1/2  1/2   1   2      -1.70762500         5202.761    -0.333
   6   3p3/2  3/2  -2   2      -1.65934201         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756659     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756657      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357112      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357098       180158.106     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755240       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755236       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13784150       -53013.226     0.332
   7   2p3/2  1/2  -2   2     -35.61755232        10091.986     0.333
   7   2p1/2  1/2   1   2     -36.13784154        53013.230    -0.332
   7   2p3/2  3/2  -2   1     -35.61755228        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583759       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583721        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684803        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684791        -1202.136    -0.333
   7   3p1/2 -1/2   1   5      -2.09842386        -6334.290     0.333
   7   3p3/2  1/2  -2   6      -2.03684778         1202.124     0.333
   7   3p1/2  1/2   1   2      -2.09842399         6334.302    -0.333
   7   3p3/2  3/2  -2   2      -2.03684765         3606.390     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150171     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150176      2312162.605     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06581001      -209110.494    -0.998
   8   2s1/2  1/2  -1   2     -48.06582133       209110.431     0.998
                                                     -0.063     0.000

   8   2p3/2 -3/2  -2   9     -40.12051135       -35186.876    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051430       -11728.819    -0.333
   8   2p1/2 -1/2   1   5     -40.75411707       -61883.826     0.332
   8   2p3/2  1/2  -2   3     -40.12051726        11729.095     0.333
   8   2p1/2  1/2   1   2     -40.75411418        61883.562    -0.332
   8   2p3/2  3/2  -2   2     -40.12052022        35186.866     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365232       -29954.716    -1.000
   8   3s1/2  1/2  -1   3      -4.50367885        29954.743     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.39588422        -4288.400    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589281        -1429.063    -0.334
   8   3p1/2 -1/2   1   5      -2.47269665        -7569.473     0.333
   8   3p3/2  1/2  -2   3      -2.39590141         1429.873     0.333
   8   3p1/2  1/2   1   3      -2.47268801         7568.656    -0.333
   8   3p3/2  3/2  -2   3      -2.39591000         4288.406     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.037
                                      (S)            -0.037
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295880
                  INT       -0.0341295880     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003598
                  INT       -0.0000003598     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000116
                  INT        0.0000000116     RAT   1.0000000052
 IT   2  charge   DNS       -0.0119175916
                  INT       -0.0119175916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000030613
                  INT       -0.0000030613     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001575
                  INT       -0.0000001575     RAT   1.0000000002
 IT   3  charge   DNS        0.0100771861
                  INT        0.0100771861     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068120
                  INT       -0.0000068120     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001005
                  INT        0.0000001005     RAT   1.0000000001
 IT   4  charge   DNS        0.0164370923
                  INT        0.0164370923     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000060705
                  INT       -0.0000060705     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000146
 IT   5  charge   DNS       -0.0338885079
                  INT       -0.0338885079     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005589
                  INT       -0.0000005589     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   0.9999999796
 IT   6  charge   DNS       -0.0561977253
                  INT       -0.0561977253     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000019781
                  INT       -0.0000019781     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000020
                  INT       -0.0000000020     RAT   0.9999999953
 IT   7  charge   DNS       -0.0559627359
                  INT       -0.0559627359     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000012282
                  INT       -0.0000012282     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001457
                  INT       -0.0000001457     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415588
                  INT       -0.0452415588     RAT   1.0000000000
 IT   8  spin     DNS        0.0000087719
                  INT        0.0000087719     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009926
                  INT       -0.0000009926     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998632
 <SCF>:     TOTDOSEF    27.2891385836  TOTDOSEFX   27.2891385836

 <CHRDNS>:  TOTNOS       8.9999998632  DQ          -0.0000001368
 <CHRDNS>:  TOTDOS      27.2891385836  TOTDOSX     27.2891385836


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000014 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0013  -0.0000   0.00008 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0013  -0.0000   0.00008 -0.00000    -0.01 v+c   -0.00
 E_band         2.23388638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9346   3.5947   -0.0004  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0004  -0.0001   0.00003  0.00000    -0.01 v+c   -0.00
 E_band         2.88150039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0002  -0.0001   0.00000  0.00000     0.00 cor    0.01
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0003  -0.0001   0.00000  0.00000    -0.01 v+c   -0.00
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0004  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0004  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.15475344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0008   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0008  -0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0018   0.0004   0.00011 -0.00001    -0.00 cor   -0.04
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0018   0.0004   0.00011 -0.00001     0.02 v+c   -0.02
 E_band         3.44867806 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956321 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339239145158     
 <SCF>:   QEL    21.894359261857446     
 <SCF>:   QEL    22.985998673068348     
 <SCF>:   QEL    24.062957480850873     
 <SCF>:   QEL    13.017555160152840     
 <SCF>:   QEL    21.942435758778320     
 <SCF>:   QEL    23.032462334002496     
 <SCF>:   QEL    24.112571706744237     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.6832D-07     B =  2.6322D-07
     rms-error for type  2:  V =  5.6196D-07     B =  3.4391D-07
     rms-error for type  3:  V =  1.4015D-07     B =  4.1633D-07
     rms-error for type  4:  V =  1.0827D-07     B =  2.2394D-06
     rms-error for type  5:  V =  4.4711D-07     B =  1.5741D-07
     rms-error for type  6:  V =  1.9922D-07     B =  4.2601D-07
     rms-error for type  7:  V =  5.1546D-07     B =  1.3342D-06
     rms-error for type  8:  V =  3.0870D-07     B =  8.5238D-08
     iter. 237     average:  V =  6.6832D-07     B =  2.2394D-06

     execution time for last iteration        13.563 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 237 ERR 0.668E-06 0.224E-05 EF  0.70087  0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633768      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633766       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048069       -23336.122    -1.000
   1   2s1/2  1/2  -1   1      -6.75048067        23336.122     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122070        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122069        -1181.216    -0.333
   1   2p1/2 -1/2   1   6      -3.99354068        -6004.798     0.333
   1   2p3/2  1/2  -2   2      -3.96122068         1181.214     0.333
   1   2p1/2  1/2   1   2      -3.99354069         6004.800    -0.333
   1   2p3/2  3/2  -2   1      -3.96122067         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634967     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634966      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670308      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670272       154130.097     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957993       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957984        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.68258173       -45068.207     0.332
   2   2p3/2  1/2  -2   2     -31.25957974         8615.505     0.333
   2   2p1/2  1/2   1   2     -31.68258182        45068.216    -0.332
   2   2p3/2  3/2  -2   1     -31.25957965        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466214       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466109        21218.276     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289546        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289512         -988.562    -0.333
   2   3p1/2 -1/2   1   5      -1.68097484        -5185.854     0.333
   2   3p3/2  1/2  -2   2      -1.63289477          988.525     0.333
   2   3p1/2  1/2   1   2      -1.68097519         5185.891    -0.333
   2   3p3/2  3/2  -2   2      -1.63289442         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701055     -2023733.262    -0.991
   3   1s1/2  1/2  -1   1    -392.02701054      2023733.262     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231236      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231124       180158.026     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638522       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638492       -10092.056    -0.333
   3   2p1/2 -1/2   1   5     -36.10667740       -53013.512     0.332
   3   2p3/2  1/2  -2   2     -35.58638463        10092.027     0.333
   3   2p1/2  1/2   1   2     -36.10667769        53013.540    -0.332
   3   2p3/2  3/2  -2   1     -35.58638433        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948379       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948088        25385.630     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01203011        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202916        -1199.586    -0.333
   3   3p1/2 -1/2   1   5      -2.07344415        -6321.039     0.333
   3   3p3/2  1/2  -2   2      -2.01202821         1199.492     0.333
   3   3p1/2  1/2   1   2      -2.07344510         6321.134    -0.333
   3   3p3/2  3/2  -2   2      -2.01202726         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253891     -2312159.036    -0.990
   4   1s1/2  1/2  -1   1    -430.20253889      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810075      -209108.811    -0.998
   4   2s1/2  1/2  -1   2     -48.04809968       209108.817     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271051       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271023       -11728.828    -0.333
   4   2p1/2 -1/2   1   5     -40.73630083       -61882.929     0.332
   4   2p3/2  1/2  -2   2     -40.10270995        11728.802     0.333
   4   2p1/2  1/2   1   2     -40.73630110        61882.954    -0.332
   4   2p3/2  3/2  -2   1     -40.10270967        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777799       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777547        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084498        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084416        -1428.075    -0.333
   4   3p1/2 -1/2   1   5      -2.45754375        -7561.776     0.333
   4   3p3/2  1/2  -2   2      -2.38084334         1427.997     0.333
   4   3p1/2  1/2   1   2      -2.45754458         7561.854    -0.333
   4   3p3/2  3/2  -2   2      -2.38084252         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524717      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524717       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173779       -23352.228    -1.000
   5   2s1/2  1/2  -1   1      -6.77173779        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269827        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269827        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505607        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269827         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505607         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269827         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000016

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000050     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000049      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295535      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295519       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555856       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555852        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854642       -45066.949     0.332
   6   2p3/2  1/2  -2   2     -31.29555848         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854646        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555843        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335158       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335110        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934254        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934238         -991.854    -0.333
   6   3p1/2 -1/2   1   5      -1.70762483        -5202.743     0.333
   6   3p3/2  1/2  -2   2      -1.65934222          991.837     0.333
   6   3p1/2  1/2   1   2      -1.70762499         5202.760    -0.333
   6   3p3/2  3/2  -2   2      -1.65934205         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756658     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756658      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357118      -180158.105    -0.998
   7   2s1/2  1/2  -1   2     -43.01357088       180158.107     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755244       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755236       -10091.992    -0.333
   7   2p1/2 -1/2   1   5     -36.13784146       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755228        10091.984     0.333
   7   2p1/2  1/2   1   2     -36.13784154        53013.232    -0.332
   7   2p3/2  3/2  -2   1     -35.61755220        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583780       -25417.398    -1.000
   7   3s1/2  1/2  -1   2      -3.95583701        25417.397     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.03684823        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684798        -1202.143    -0.333
   7   3p1/2 -1/2   1   5      -2.09842380        -6334.283     0.333
   7   3p3/2  1/2  -2   2      -2.03684772         1202.117     0.333
   7   3p1/2  1/2   1   2      -2.09842406         6334.309    -0.333
   7   3p3/2  3/2  -2   2      -2.03684746         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150240     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150244      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581228      -209110.483    -0.998
   8   2s1/2  1/2  -1   2     -48.06581936       209110.443     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.12051321       -35186.875    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051506       -11728.871    -0.333
   8   2p1/2 -1/2   1   5     -40.75411673       -61883.777     0.332
   8   2p3/2  1/2  -2   6     -40.12051691        11729.043     0.333
   8   2p1/2  1/2   1   2     -40.75411493        61883.612    -0.332
   8   2p3/2  3/2  -2   2     -40.12051876        35186.868     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365731       -29954.721    -1.000
   8   3s1/2  1/2  -1   3      -4.50367391        29954.738     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.39588907        -4288.401    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589445        -1429.214    -0.333
   8   3p1/2 -1/2   1   5      -2.47269505        -7569.320     0.333
   8   3p3/2  1/2  -2   3      -2.39589982         1429.721     0.333
   8   3p1/2  1/2   1   3      -2.47268965         7568.809    -0.333
   8   3p3/2  3/2  -2   3      -2.39590520         4288.405     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295893
                  INT       -0.0341295893     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002229
                  INT       -0.0000002229     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000071
                  INT        0.0000000071     RAT   0.9999999971
 IT   2  charge   DNS       -0.0119175852
                  INT       -0.0119175852     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000018981
                  INT       -0.0000018981     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000977
                  INT       -0.0000000977     RAT   0.9999999998
 IT   3  charge   DNS        0.0100771852
                  INT        0.0100771852     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000041312
                  INT       -0.0000041312     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000594
                  INT        0.0000000594     RAT   1.0000000002
 IT   4  charge   DNS        0.0164370881
                  INT        0.0164370881     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000037014
                  INT       -0.0000037014     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000071
                  INT        0.0000000071     RAT   1.0000000043
 IT   5  charge   DNS       -0.0338885088
                  INT       -0.0338885088     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003437
                  INT       -0.0000003437     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   1.0000000067
 IT   6  charge   DNS       -0.0561977286
                  INT       -0.0561977286     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012282
                  INT       -0.0000012282     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000032
                  INT       -0.0000000032     RAT   0.9999999954
 IT   7  charge   DNS       -0.0559627411
                  INT       -0.0559627411     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000008667
                  INT       -0.0000008667     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000823
                  INT       -0.0000000823     RAT   1.0000000001
 IT   8  charge   DNS       -0.0452415660
                  INT       -0.0452415660     RAT   1.0000000000
 IT   8  spin     DNS        0.0000053807
                  INT        0.0000053807     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000006137
                  INT       -0.0000006137     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999571
 <SCF>:     TOTDOSEF    27.2891378511  TOTDOSEFX   27.2891378511

 <CHRDNS>:  TOTNOS       8.9999999571  DQ          -0.0000000429
 <CHRDNS>:  TOTDOS      27.2891378511  TOTDOSX     27.2891378511


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0008  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0008  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.88150041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0001   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0005  -0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0005  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0011   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0011   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.44867807 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956323 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339221092495     
 <SCF>:   QEL    21.894359300421165     
 <SCF>:   QEL    22.985998683055612     
 <SCF>:   QEL    24.062957446900590     
 <SCF>:   QEL    13.017555175892458     
 <SCF>:   QEL    21.942435782213224     
 <SCF>:   QEL    23.032462335579158     
 <SCF>:   QEL    24.112571717917476     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1104D-06     B =  7.6872D-08
     rms-error for type  2:  V =  2.5061D-07     B =  6.1664D-08
     rms-error for type  3:  V =  2.0464D-07     B =  4.9464D-07
     rms-error for type  4:  V =  4.2063D-07     B =  1.8055D-06
     rms-error for type  5:  V =  7.3275D-07     B =  4.5462D-07
     rms-error for type  6:  V =  3.7141D-07     B =  4.2037D-07
     rms-error for type  7:  V =  9.0268D-07     B =  1.0467D-06
     rms-error for type  8:  V =  6.3114D-07     B =  5.5366D-07
     iter. 238     average:  V =  1.1104D-06     B =  1.8055D-06

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 238 ERR 0.111E-05 0.181E-05 EF  0.70087  0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027011     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295558     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633767      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633765       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048068       -23336.122    -1.000
   1   2s1/2  1/2  -1   1      -6.75048066        23336.122     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122069        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122068        -1181.216    -0.333
   1   2p1/2 -1/2   1   6      -3.99354068        -6004.798     0.333
   1   2p3/2  1/2  -2   2      -3.96122067         1181.214     0.333
   1   2p1/2  1/2   1   2      -3.99354069         6004.800    -0.333
   1   2p3/2  3/2  -2   1      -3.96122066         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634970     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634969      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670310      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670272       154130.097     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957995       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957985        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.68258174       -45068.207     0.332
   2   2p3/2  1/2  -2   2     -31.25957975         8615.505     0.333
   2   2p1/2  1/2   1   2     -31.68258183        45068.217    -0.332
   2   2p3/2  3/2  -2   1     -31.25957965        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466217       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466106        21218.276     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289549        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289512         -988.562    -0.333
   2   3p1/2 -1/2   1   5      -1.68097483        -5185.854     0.333
   2   3p3/2  1/2  -2   2      -1.63289476          988.525     0.333
   2   3p1/2  1/2   1   2      -1.68097520         5185.891    -0.333
   2   3p3/2  3/2  -2   2      -1.63289440         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701058     -2023733.262    -0.991
   3   1s1/2  1/2  -1   1    -392.02701057      2023733.262     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231241      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231120       180158.026     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638527       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638495       -10092.057    -0.333
   3   2p1/2 -1/2   1   5     -36.10667740       -53013.511     0.332
   3   2p3/2  1/2  -2   2     -35.58638463        10092.026     0.333
   3   2p1/2  1/2   1   2     -36.10667771        53013.541    -0.332
   3   2p3/2  3/2  -2   1     -35.58638431        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948392       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948076        25385.629     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01203023        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202920        -1199.590    -0.333
   3   3p1/2 -1/2   1   5      -2.07344411        -6321.035     0.333
   3   3p3/2  1/2  -2   2      -2.01202817         1199.489     0.333
   3   3p1/2  1/2   1   2      -2.07344514         6321.138    -0.333
   3   3p3/2  3/2  -2   2      -2.01202714         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253893     -2312159.036    -0.990
   4   1s1/2  1/2  -1   1    -430.20253891      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810088      -209108.811    -0.998
   4   2s1/2  1/2  -1   2     -48.04809957       209108.818     0.998
                                                      0.007    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271061       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271027       -11728.831    -0.333
   4   2p1/2 -1/2   1   5     -40.73630081       -61882.926     0.332
   4   2p3/2  1/2  -2   2     -40.10270993        11728.799     0.333
   4   2p1/2  1/2   1   2     -40.73630114        61882.956    -0.332
   4   2p3/2  3/2  -2   1     -40.10270958        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777828       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777518        29938.780     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  13      -2.38084527        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084426        -1428.084    -0.333
   4   3p1/2 -1/2   1   5      -2.45754366        -7561.767     0.333
   4   3p3/2  1/2  -2   2      -2.38084325         1427.988     0.333
   4   3p1/2  1/2   1   2      -2.45754467         7561.863    -0.333
   4   3p3/2  3/2  -2   2      -2.38084224         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524716      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524716       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173779       -23352.228    -1.000
   5   2s1/2  1/2  -1   1      -6.77173779        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269826        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269826        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505607        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269826         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505607         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269826         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000047     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000046      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295534      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295518       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555855       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555851        -8615.277    -0.333
   6   2p1/2 -1/2   1   6     -31.71854641       -45066.949     0.332
   6   2p3/2  1/2  -2   2     -31.29555847         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854645        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555842        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335158       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335110        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934254        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934238         -991.854    -0.333
   6   3p1/2 -1/2   1   5      -1.70762483        -5202.743     0.333
   6   3p3/2  1/2  -2   2      -1.65934222          991.837     0.333
   6   3p1/2  1/2   1   2      -1.70762499         5202.759    -0.333
   6   3p3/2  3/2  -2   2      -1.65934206         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756654     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756654      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357114      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357089       180158.106     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755240       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755233       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13784145       -53013.225     0.332
   7   2p3/2  1/2  -2   2     -35.61755227        10091.985     0.333
   7   2p1/2  1/2   1   2     -36.13784151        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755220        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583772       -25417.398    -1.000
   7   3s1/2  1/2  -1   2      -3.95583708        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684816        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684795        -1202.140    -0.333
   7   3p1/2 -1/2   1   5      -2.09842382        -6334.286     0.333
   7   3p3/2  1/2  -2   2      -2.03684774         1202.119     0.333
   7   3p1/2  1/2   1   2      -2.09842403         6334.307    -0.333
   7   3p3/2  3/2  -2   2      -2.03684753         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150256     -2312162.608    -0.990
   8   1s1/2  1/2  -1   1    -430.22150260      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581212      -209110.484    -0.998
   8   2s1/2  1/2  -1   2     -48.06581964       209110.442     0.998
                                                     -0.042     0.000

   8   2p3/2 -3/2  -2   9     -40.12051311       -35186.875    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051508       -11728.866    -0.333
   8   2p1/2 -1/2   1   5     -40.75411686       -61883.782     0.332
   8   2p3/2  1/2  -2   2     -40.12051704        11729.049     0.333
   8   2p1/2  1/2   1   2     -40.75411494        61883.607    -0.332
   8   2p3/2  3/2  -2   2     -40.12051900        35186.868     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365680       -29954.721    -1.000
   8   3s1/2  1/2  -1   3      -4.50367443        29954.739     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.39588857        -4288.401    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589428        -1429.199    -0.333
   8   3p1/2 -1/2   1   5      -2.47269522        -7569.336     0.333
   8   3p3/2  1/2  -2   3      -2.39589999         1429.737     0.333
   8   3p1/2  1/2   1   3      -2.47268948         7568.794    -0.333
   8   3p3/2  3/2  -2   3      -2.39590570         4288.405     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295896
                  INT       -0.0341295896     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002341
                  INT       -0.0000002341     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000076
                  INT        0.0000000076     RAT   1.0000000021
 IT   2  charge   DNS       -0.0119175838
                  INT       -0.0119175838     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020325
                  INT       -0.0000020325     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001031
                  INT       -0.0000001031     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771854
                  INT        0.0100771854     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044516
                  INT       -0.0000044516     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000653
                  INT        0.0000000653     RAT   0.9999999999
 IT   4  charge   DNS        0.0164370873
                  INT        0.0164370873     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000039631
                  INT       -0.0000039631     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   0.9999999959
 IT   5  charge   DNS       -0.0338885090
                  INT       -0.0338885090     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003660
                  INT       -0.0000003660     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   1.0000000357
 IT   6  charge   DNS       -0.0561977293
                  INT       -0.0561977293     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012937
                  INT       -0.0000012937     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000023
                  INT       -0.0000000023     RAT   0.9999999954
 IT   7  charge   DNS       -0.0559627420
                  INT       -0.0559627420     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000008527
                  INT       -0.0000008527     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000910
                  INT       -0.0000000910     RAT   0.9999999996
 IT   8  charge   DNS       -0.0452415682
                  INT       -0.0452415682     RAT   1.0000000000
 IT   8  spin     DNS        0.0000058099
                  INT        0.0000058099     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000006554
                  INT       -0.0000006554     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999769
 <SCF>:     TOTDOSEF    27.2891374884  TOTDOSEFX   27.2891374884

 <CHRDNS>:  TOTNOS       8.9999999769  DQ          -0.0000000231
 <CHRDNS>:  TOTDOS      27.2891374884  TOTDOSX     27.2891374884


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0009  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0009  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0003  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0003  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.88150041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0002  -0.0001   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0002  -0.0001   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0005  -0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0005  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0012   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0012   0.0003   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.44867806 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956323 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339221306731     
 <SCF>:   QEL    21.894359305285480     
 <SCF>:   QEL    22.985998686919569     
 <SCF>:   QEL    24.062957455785309     
 <SCF>:   QEL    13.017555178347616     
 <SCF>:   QEL    21.942435785089799     
 <SCF>:   QEL    23.032462342812813     
 <SCF>:   QEL    24.112571686683630     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564   0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  1.1068D-06     B =  8.6661D-08
     rms-error for type  2:  V =  2.5371D-07     B =  6.4073D-08
     rms-error for type  3:  V =  2.0537D-07     B =  5.0207D-07
     rms-error for type  4:  V =  3.5533D-07     B =  1.7317D-06
     rms-error for type  5:  V =  7.5022D-07     B =  4.7643D-07
     rms-error for type  6:  V =  3.6691D-07     B =  4.0144D-07
     rms-error for type  7:  V =  7.8159D-07     B =  1.0174D-06
     rms-error for type  8:  V =  6.2115D-07     B =  4.9536D-07
     iter. 239     average:  V =  1.1068D-06     B =  1.7317D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 239 ERR 0.111E-05 0.173E-05 EF  0.70087  0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386338     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106678
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057567     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633759      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633757       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048065       -23336.122    -1.000
   1   2s1/2  1/2  -1   1      -6.75048062        23336.122     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122065        -3543.645    -1.000
   1   2p3/2 -1/2  -2   3      -3.96122064        -1181.216    -0.333
   1   2p1/2 -1/2   1   6      -3.99354064        -6004.798     0.333
   1   2p3/2  1/2  -2   2      -3.96122063         1181.214     0.333
   1   2p1/2  1/2   1   2      -3.99354065         6004.800    -0.333
   1   2p3/2  3/2  -2   1      -3.96122062         3543.645     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634958     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634957      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670306      -154130.095    -0.999
   2   2s1/2  1/2  -1   2     -38.12670271       154130.097     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957991       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957981        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.68258170       -45068.207     0.332
   2   2p3/2  1/2  -2   2     -31.25957972         8615.505     0.333
   2   2p1/2  1/2   1   2     -31.68258179        45068.216    -0.332
   2   2p3/2  3/2  -2   1     -31.25957962        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466213       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466110        21218.276     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289545        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289511         -988.561    -0.333
   2   3p1/2 -1/2   1   5      -1.68097484        -5185.855     0.333
   2   3p3/2  1/2  -2   2      -1.63289477          988.526     0.333
   2   3p1/2  1/2   1   2      -1.68097518         5185.890    -0.333
   2   3p3/2  3/2  -2   2      -1.63289443         2965.630     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701044     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701043      2023733.262     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231232      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231122       180158.026     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638518       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638488       -10092.056    -0.333
   3   2p1/2 -1/2   1   5     -36.10667736       -53013.512     0.332
   3   2p3/2  1/2  -2   2     -35.58638459        10092.027     0.333
   3   2p1/2  1/2   1   2     -36.10667765        53013.540    -0.332
   3   2p3/2  3/2  -2   1     -35.58638430        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948377       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948090        25385.629     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01203009        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202915        -1199.586    -0.333
   3   3p1/2 -1/2   1   5      -2.07344415        -6321.040     0.333
   3   3p3/2  1/2  -2   2      -2.01202821         1199.493     0.333
   3   3p1/2  1/2   1   2      -2.07344509         6321.133    -0.333
   3   3p3/2  3/2  -2   2      -2.01202728         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253874     -2312159.036    -0.990
   4   1s1/2  1/2  -1   1    -430.20253873      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810073      -209108.811    -0.998
   4   2s1/2  1/2  -1   2     -48.04809963       209108.817     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271047       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271018       -11728.828    -0.333
   4   2p1/2 -1/2   1   5     -40.73630077       -61882.928     0.332
   4   2p3/2  1/2  -2   2     -40.10270989        11728.801     0.333
   4   2p1/2  1/2   1   2     -40.73630106        61882.954    -0.332
   4   2p3/2  3/2  -2   1     -40.10270961        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777803       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777542        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084502        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084417        -1428.076    -0.333
   4   3p1/2 -1/2   1   5      -2.45754373        -7561.775     0.333
   4   3p3/2  1/2  -2   2      -2.38084332         1427.996     0.333
   4   3p1/2  1/2   1   2      -2.45754458         7561.855    -0.333
   4   3p3/2  3/2  -2   2      -2.38084248         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524716      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524716       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173777       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173777        23352.228     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269824        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269824        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505605        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269824         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505605         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269824         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000049     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000048      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295521       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555853        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854643       -45066.949     0.332
   6   2p3/2  1/2  -2   2     -31.29555849         8615.272     0.333
   6   2p1/2  1/2   1   2     -31.71854647        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555845        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335157       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335111        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934252        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934237         -991.854    -0.333
   6   3p1/2 -1/2   1   5      -1.70762483        -5202.743     0.333
   6   3p3/2  1/2  -2   2      -1.65934222          991.838     0.333
   6   3p1/2  1/2   1   2      -1.70762499         5202.759    -0.333
   6   3p3/2  3/2  -2   2      -1.65934207         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756655     -2023733.665    -0.991
   7   1s1/2  1/2  -1   1    -392.05756654      2023733.665     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357116      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357089       180158.106     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755242       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755235       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13784146       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755228        10091.984     0.333
   7   2p1/2  1/2   1   2     -36.13784153        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755220        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583776       -25417.398    -1.000
   7   3s1/2  1/2  -1   2      -3.95583705        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684819        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684796        -1202.141    -0.333
   7   3p1/2 -1/2   1   5      -2.09842381        -6334.285     0.333
   7   3p3/2  1/2  -2   2      -2.03684773         1202.118     0.333
   7   3p1/2  1/2   1   2      -2.09842404         6334.308    -0.333
   7   3p3/2  3/2  -2   2      -2.03684749         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150217     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150221      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581230      -209110.482    -0.998
   8   2s1/2  1/2  -1   2     -48.06581927       209110.444     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.12051320       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051502       -11728.872    -0.333
   8   2p1/2 -1/2   1   5     -40.75411666       -61883.776     0.332
   8   2p3/2  1/2  -2   6     -40.12051684        11729.042     0.333
   8   2p1/2  1/2   1   2     -40.75411489        61883.613    -0.332
   8   2p3/2  3/2  -2   2     -40.12051866        35186.868     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365743       -29954.721    -1.000
   8   3s1/2  1/2  -1   3      -4.50367377        29954.738     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.39588919        -4288.401    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589448        -1429.218    -0.333
   8   3p1/2 -1/2   1   5      -2.47269500        -7569.316     0.333
   8   3p3/2  1/2  -2   3      -2.39589977         1429.717     0.333
   8   3p1/2  1/2   1   3      -2.47268968         7568.813    -0.333
   8   3p3/2  3/2  -2   3      -2.39590506         4288.405     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295903
                  INT       -0.0341295903     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002189
                  INT       -0.0000002189     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000070
                  INT        0.0000000070     RAT   0.9999999936
 IT   2  charge   DNS       -0.0119175818
                  INT       -0.0119175818     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000018719
                  INT       -0.0000018719     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000961
                  INT       -0.0000000961     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771843
                  INT        0.0100771843     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000040825
                  INT       -0.0000040825     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000590
                  INT        0.0000000590     RAT   1.0000000004
 IT   4  charge   DNS        0.0164370841
                  INT        0.0164370841     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000036526
                  INT       -0.0000036526     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000061
                  INT        0.0000000061     RAT   1.0000000091
 IT   5  charge   DNS       -0.0338885093
                  INT       -0.0338885093     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003386
                  INT       -0.0000003386     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000487
 IT   6  charge   DNS       -0.0561977310
                  INT       -0.0561977310     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012067
                  INT       -0.0000012067     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   0.9999999987
 IT   7  charge   DNS       -0.0559627444
                  INT       -0.0559627444     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000008355
                  INT       -0.0000008355     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000821
                  INT       -0.0000000821     RAT   1.0000000004
 IT   8  charge   DNS       -0.0452415696
                  INT       -0.0452415696     RAT   1.0000000000
 IT   8  spin     DNS        0.0000053185
                  INT        0.0000053185     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000006051
                  INT       -0.0000006051     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000260
 <SCF>:     TOTDOSEF    27.2891368895  TOTDOSEFX   27.2891368895

 <CHRDNS>:  TOTNOS       9.0000000260  DQ           0.0000000260
 <CHRDNS>:  TOTDOS      27.2891368895  TOTDOSX     27.2891368895


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0008  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0008  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.88150040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0001   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0005  -0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0005  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0011   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0011   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.44867808 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956322 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339226612938     
 <SCF>:   QEL    21.894359299135463     
 <SCF>:   QEL    22.985998677729764     
 <SCF>:   QEL    24.062957458446753     
 <SCF>:   QEL    13.017555169317168     
 <SCF>:   QEL    21.942435767579607     
 <SCF>:   QEL    23.032462338070495     
 <SCF>:   QEL    24.112571724016085     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  9.3249D-07     B =  7.0143D-08
     rms-error for type  2:  V =  2.2830D-07     B =  6.5220D-08
     rms-error for type  3:  V =  1.4923D-07     B =  4.6425D-07
     rms-error for type  4:  V =  2.8939D-07     B =  1.6881D-06
     rms-error for type  5:  V =  6.1540D-07     B =  3.8702D-07
     rms-error for type  6:  V =  3.4217D-07     B =  3.9374D-07
     rms-error for type  7:  V =  6.9927D-07     B =  1.0240D-06
     rms-error for type  8:  V =  5.7709D-07     B =  4.5784D-07
     iter. 240     average:  V =  9.3249D-07     B =  1.6881D-06

     execution time for last iteration        13.607 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 240 ERR 0.932E-06 0.169E-05 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633745      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633744       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048058       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048056        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122057        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122056        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354056        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122056         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354057         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122055         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634951     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634951      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670301      -154130.096    -0.999
   2   2s1/2  1/2  -1   1     -38.12670276       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957979        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957966        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466125        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097489        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289482          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097514         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289458         2965.631     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701035     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701034      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231214      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231138       180158.025     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638503       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638483       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.10667739       -53013.516     0.332
   3   2p3/2  1/2  -2   2     -35.58638463        10092.032     0.333
   3   2p1/2  1/2   1   2     -36.10667759        53013.535    -0.332
   3   2p3/2  3/2  -2   1     -35.58638442        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948333       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948134        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202966        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202901        -1199.571    -0.333
   3   3p1/2 -1/2   1   5      -2.07344430        -6321.054     0.333
   3   3p3/2  1/2  -2   2      -2.01202836         1199.507     0.333
   3   3p1/2  1/2   1   2      -2.07344495         6321.119    -0.333
   3   3p3/2  3/2  -2   2      -2.01202771         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253858     -2312159.036    -0.990
   4   1s1/2  1/2  -1   1    -430.20253857      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810051      -209108.812    -0.998
   4   2s1/2  1/2  -1   2     -48.04809981       209108.816     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271029       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271010       -11728.823    -0.333
   4   2p1/2 -1/2   1   5     -40.73630079       -61882.933     0.332
   4   2p3/2  1/2  -2   2     -40.10270992        11728.806     0.333
   4   2p1/2  1/2   1   2     -40.73630097        61882.949    -0.332
   4   2p3/2  3/2  -2   1     -40.10270973        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777756       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777589        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084456        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084402        -1428.062    -0.333
   4   3p1/2 -1/2   1   5      -2.45754388        -7561.789     0.333
   4   3p3/2  1/2  -2   2      -2.38084347         1428.010     0.333
   4   3p1/2  1/2   1   2      -2.45754443         7561.841    -0.333
   4   3p3/2  3/2  -2   2      -2.38084293         4284.108     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524715      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524715       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269822         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505602         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000011

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000043     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000043      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295524       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555853        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854644       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555850         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555847        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335153       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335116        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934248        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934236         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762485        -5202.745     0.333
   6   3p3/2  1/2  -2   2      -1.65934224          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762498         5202.757    -0.333
   6   3p3/2  3/2  -2   2      -1.65934212         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756645     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756644      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357115      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357086       180158.106     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755240       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.992    -0.333
   7   2p1/2 -1/2   1   5     -36.13784143       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755225        10091.984     0.333
   7   2p1/2  1/2   1   2     -36.13784150        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755217        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583777       -25417.398    -1.000
   7   3s1/2  1/2  -1   2      -3.95583703        25417.397     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.03684821        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684796        -1202.142    -0.333
   7   3p1/2 -1/2   1   5      -2.09842380        -6334.284     0.333
   7   3p3/2  1/2  -2   2      -2.03684772         1202.118     0.333
   7   3p1/2  1/2   1   2      -2.09842404         6334.308    -0.333
   7   3p3/2  3/2  -2   2      -2.03684748         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150217     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150219      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581333      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581837       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051402       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051533       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411648       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051665        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411519        61883.635    -0.332
   8   2p3/2  3/2  -2   2     -40.12051797        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365968       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367151        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589138        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589521        -1429.287    -0.333
   8   3p1/2 -1/2   1   5      -2.47269426        -7569.247     0.333
   8   3p3/2  1/2  -2   3      -2.39589904         1429.648     0.333
   8   3p1/2  1/2   1   3      -2.47269041         7568.883    -0.333
   8   3p3/2  3/2  -2   3      -2.39590287         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295907
                  INT       -0.0341295907     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001566
                  INT       -0.0000001566     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   1.0000000088
 IT   2  charge   DNS       -0.0119175806
                  INT       -0.0119175806     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013480
                  INT       -0.0000013480     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000690
                  INT       -0.0000000690     RAT   0.9999999999
 IT   3  charge   DNS        0.0100771837
                  INT        0.0100771837     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000028966
                  INT       -0.0000028966     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000411
                  INT        0.0000000411     RAT   0.9999999999
 IT   4  charge   DNS        0.0164370819
                  INT        0.0164370819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000025990
                  INT       -0.0000025990     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000057
                  INT        0.0000000057     RAT   1.0000000029
 IT   5  charge   DNS       -0.0338885095
                  INT       -0.0338885095     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002419
                  INT       -0.0000002419     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999392
 IT   6  charge   DNS       -0.0561977326
                  INT       -0.0561977326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008659
                  INT       -0.0000008659     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000030
                  INT       -0.0000000030     RAT   1.0000000001
 IT   7  charge   DNS       -0.0559627458
                  INT       -0.0559627458     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006418
                  INT       -0.0000006418     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000557
                  INT       -0.0000000557     RAT   1.0000000006
 IT   8  charge   DNS       -0.0452415714
                  INT       -0.0452415714     RAT   1.0000000000
 IT   8  spin     DNS        0.0000038088
                  INT        0.0000038088     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004349
                  INT       -0.0000004349     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000600
 <SCF>:     TOTDOSEF    27.2891365963  TOTDOSEFX   27.2891365963

 <CHRDNS>:  TOTNOS       9.0000000600  DQ           0.0000000600
 <CHRDNS>:  TOTDOS      27.2891365963  TOTDOSX     27.2891365963


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0003  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c    0.00
 E_band         2.79585617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0008   0.0002   0.00005 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0008   0.0002   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.44867807 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339226117743     
 <SCF>:   QEL    21.894359283483990     
 <SCF>:   QEL    22.985998663146702     
 <SCF>:   QEL    24.062957464558714     
 <SCF>:   QEL    13.017555168187091     
 <SCF>:   QEL    21.942435758202567     
 <SCF>:   QEL    23.032462351297461     
 <SCF>:   QEL    24.112571735497170     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  7.3114D-07     B =  5.8845D-08
     rms-error for type  2:  V =  2.9373D-07     B =  3.4310D-08
     rms-error for type  3:  V =  2.0570D-07     B =  4.2735D-07
     rms-error for type  4:  V =  1.6225D-07     B =  1.2921D-06
     rms-error for type  5:  V =  4.7975D-07     B =  3.3947D-07
     rms-error for type  6:  V =  3.8086D-07     B =  3.4284D-07
     rms-error for type  7:  V =  4.2345D-07     B =  8.9063D-07
     rms-error for type  8:  V =  5.6668D-07     B =  4.2192D-07
     iter. 241     average:  V =  7.3114D-07     B =  1.2921D-06

     execution time for last iteration        13.402 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 241 ERR 0.731E-06 0.129E-05 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633745      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633744       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048058       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048056        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122057        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122056        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354056        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122056         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354057         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122055         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634951     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634950      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670301      -154130.096    -0.999
   2   2s1/2  1/2  -1   1     -38.12670276       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957980        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957966        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466125        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097490        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289482          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097514         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289458         2965.631     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701034     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701033      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231215      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231138       180158.025     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638503       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638483       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.10667739       -53013.516     0.332
   3   2p3/2  1/2  -2   2     -35.58638463        10092.032     0.333
   3   2p1/2  1/2   1   2     -36.10667759        53013.535    -0.332
   3   2p3/2  3/2  -2   1     -35.58638442        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948333       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948134        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202966        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202901        -1199.572    -0.333
   3   3p1/2 -1/2   1   5      -2.07344430        -6321.054     0.333
   3   3p3/2  1/2  -2   2      -2.01202836         1199.507     0.333
   3   3p1/2  1/2   1   2      -2.07344495         6321.119    -0.333
   3   3p3/2  3/2  -2   2      -2.01202771         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253857     -2312159.036    -0.990
   4   1s1/2  1/2  -1   1    -430.20253856      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810052      -209108.812    -0.998
   4   2s1/2  1/2  -1   2     -48.04809981       209108.816     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271029       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271010       -11728.823    -0.333
   4   2p1/2 -1/2   1   5     -40.73630079       -61882.932     0.332
   4   2p3/2  1/2  -2   2     -40.10270992        11728.806     0.333
   4   2p1/2  1/2   1   2     -40.73630098        61882.949    -0.332
   4   2p3/2  3/2  -2   1     -40.10270973        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777757       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777587        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084457        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084402        -1428.062    -0.333
   4   3p1/2 -1/2   1   5      -2.45754388        -7561.789     0.333
   4   3p3/2  1/2  -2   2      -2.38084347         1428.010     0.333
   4   3p1/2  1/2   1   2      -2.45754443         7561.841    -0.333
   4   3p3/2  3/2  -2   2      -2.38084291         4284.108     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524715      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524715       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269822         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505602         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000011

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000042     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000042      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295524       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555854        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854644       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555850         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555847        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335153       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335117        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934248        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934236         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762486        -5202.745     0.333
   6   3p3/2  1/2  -2   2      -1.65934224          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762498         5202.757    -0.333
   6   3p3/2  3/2  -2   2      -1.65934212         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756644     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756644      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357115      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357087       180158.106     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755240       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.992    -0.333
   7   2p1/2 -1/2   1   5     -36.13784143       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755225        10091.984     0.333
   7   2p1/2  1/2   1   2     -36.13784150        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755218        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583776       -25417.398    -1.000
   7   3s1/2  1/2  -1   2      -3.95583704        25417.397     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.03684820        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684796        -1202.142    -0.333
   7   3p1/2 -1/2   1   5      -2.09842380        -6334.284     0.333
   7   3p3/2  1/2  -2   2      -2.03684772         1202.118     0.333
   7   3p1/2  1/2   1   2      -2.09842404         6334.308    -0.333
   7   3p3/2  3/2  -2   2      -2.03684749         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150216     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150219      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581334      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581838       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051402       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051534       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411649       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051666        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411520        61883.635    -0.332
   8   2p3/2  3/2  -2   2     -40.12051797        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365968       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367150        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589138        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589520        -1429.287    -0.333
   8   3p1/2 -1/2   1   5      -2.47269426        -7569.247     0.333
   8   3p3/2  1/2  -2   3      -2.39589903         1429.648     0.333
   8   3p1/2  1/2   1   3      -2.47269041         7568.883    -0.333
   8   3p3/2  3/2  -2   3      -2.39590286         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295900
                  INT       -0.0341295900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001565
                  INT       -0.0000001565     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   1.0000000007
 IT   2  charge   DNS       -0.0119175822
                  INT       -0.0119175822     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013487
                  INT       -0.0000013487     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000690
                  INT       -0.0000000690     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771852
                  INT        0.0100771852     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029010
                  INT       -0.0000029010     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000412
                  INT        0.0000000412     RAT   1.0000000005
 IT   4  charge   DNS        0.0164370851
                  INT        0.0164370851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000026013
                  INT       -0.0000026013     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000054
                  INT        0.0000000054     RAT   1.0000000047
 IT   5  charge   DNS       -0.0338885091
                  INT       -0.0338885091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002420
                  INT       -0.0000002420     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000646
 IT   6  charge   DNS       -0.0561977308
                  INT       -0.0561977308     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008652
                  INT       -0.0000008652     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   0.9999999953
 IT   7  charge   DNS       -0.0559627432
                  INT       -0.0559627432     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006366
                  INT       -0.0000006366     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000560
                  INT       -0.0000000560     RAT   1.0000000004
 IT   8  charge   DNS       -0.0452415702
                  INT       -0.0452415702     RAT   1.0000000000
 IT   8  spin     DNS        0.0000038140
                  INT        0.0000038140     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004351
                  INT       -0.0000004351     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000097
 <SCF>:     TOTDOSEF    27.2891370075  TOTDOSEFX   27.2891370075

 <CHRDNS>:  TOTNOS       9.0000000097  DQ           0.0000000097
 <CHRDNS>:  TOTDOS      27.2891370075  TOTDOSX     27.2891370075


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.88150039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0003  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c    0.00
 E_band         2.79585617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0008   0.0002   0.00005 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0008   0.0002   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.44867803 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339227441130     
 <SCF>:   QEL    21.894359294554864     
 <SCF>:   QEL    22.985998676756591     
 <SCF>:   QEL    24.062957478473070     
 <SCF>:   QEL    13.017555169345867     
 <SCF>:   QEL    21.942435765174256     
 <SCF>:   QEL    23.032462362666447     
 <SCF>:   QEL    24.112571672329146     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966   0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.8114D-07     B =  5.7924D-08
     rms-error for type  2:  V =  2.4774D-07     B =  3.3299D-08
     rms-error for type  3:  V =  1.4349D-07     B =  4.1688D-07
     rms-error for type  4:  V =  1.1036D-07     B =  1.2734D-06
     rms-error for type  5:  V =  4.7508D-07     B =  3.2746D-07
     rms-error for type  6:  V =  2.5204D-07     B =  3.3591D-07
     rms-error for type  7:  V =  2.3746D-07     B =  8.8598D-07
     rms-error for type  8:  V =  4.8169D-07     B =  4.0426D-07
     iter. 242     average:  V =  6.8114D-07     B =  1.2734D-06

     execution time for last iteration        13.601 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 242 ERR 0.681E-06 0.127E-05 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633745      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633744       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048058       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048056        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122057        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122056        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354056        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122055         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354057         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122055         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634950     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634950      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670301      -154130.096    -0.999
   2   2s1/2  1/2  -1   1     -38.12670276       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957980        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957966        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466125        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097490        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289482          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097514         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289458         2965.631     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701034     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701033      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231215      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231138       180158.025     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638503       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638483       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.10667739       -53013.516     0.332
   3   2p3/2  1/2  -2   2     -35.58638462        10092.032     0.333
   3   2p1/2  1/2   1   2     -36.10667759        53013.535    -0.332
   3   2p3/2  3/2  -2   1     -35.58638442        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948333       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948134        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202966        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202901        -1199.572    -0.333
   3   3p1/2 -1/2   1   5      -2.07344430        -6321.054     0.333
   3   3p3/2  1/2  -2   2      -2.01202836         1199.507     0.333
   3   3p1/2  1/2   1   2      -2.07344495         6321.119    -0.333
   3   3p3/2  3/2  -2   2      -2.01202771         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253856     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20253855      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810053      -209108.812    -0.998
   4   2s1/2  1/2  -1   2     -48.04809980       209108.816     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271029       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271010       -11728.824    -0.333
   4   2p1/2 -1/2   1   5     -40.73630079       -61882.932     0.332
   4   2p3/2  1/2  -2   2     -40.10270991        11728.806     0.333
   4   2p1/2  1/2   1   2     -40.73630098        61882.949    -0.332
   4   2p3/2  3/2  -2   1     -40.10270972        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777758       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777586        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084458        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084402        -1428.062    -0.333
   4   3p1/2 -1/2   1   5      -2.45754387        -7561.788     0.333
   4   3p3/2  1/2  -2   2      -2.38084346         1428.009     0.333
   4   3p1/2  1/2   1   2      -2.45754444         7561.841    -0.333
   4   3p3/2  3/2  -2   2      -2.38084290         4284.108     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524716      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524716       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269822         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505602         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000011

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000042     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000041      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295524       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555854        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854645       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555850         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555847        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335153       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335117        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934248        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934236         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762486        -5202.745     0.333
   6   3p3/2  1/2  -2   2      -1.65934224          991.839     0.333
   6   3p1/2  1/2   1   2      -1.70762497         5202.757    -0.333
   6   3p3/2  3/2  -2   2      -1.65934212         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756643     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756643      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357114      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357087       180158.106     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755239       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13784143       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755225        10091.984     0.333
   7   2p1/2  1/2   1   2     -36.13784150        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755218        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583775       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583704        25417.397     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.03684819        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684796        -1202.141    -0.333
   7   3p1/2 -1/2   1   5      -2.09842381        -6334.285     0.333
   7   3p3/2  1/2  -2   2      -2.03684773         1202.118     0.333
   7   3p1/2  1/2   1   2      -2.09842404         6334.308    -0.333
   7   3p3/2  3/2  -2   2      -2.03684749         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150217     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150219      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581334      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581838       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051403       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051535       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411649       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051666        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411521        61883.635    -0.332
   8   2p3/2  3/2  -2   2     -40.12051798        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365969       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367150        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589138        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589521        -1429.287    -0.333
   8   3p1/2 -1/2   1   5      -2.47269426        -7569.247     0.333
   8   3p3/2  1/2  -2   3      -2.39589903         1429.648     0.333
   8   3p1/2  1/2   1   3      -2.47269041         7568.883    -0.333
   8   3p3/2  3/2  -2   3      -2.39590286         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295900
                  INT       -0.0341295900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001563
                  INT       -0.0000001563     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   0.9999999954
 IT   2  charge   DNS       -0.0119175828
                  INT       -0.0119175828     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013491
                  INT       -0.0000013491     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000689
                  INT       -0.0000000689     RAT   0.9999999998
 IT   3  charge   DNS        0.0100771844
                  INT        0.0100771844     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029039
                  INT       -0.0000029039     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000414
                  INT        0.0000000414     RAT   0.9999999994
 IT   4  charge   DNS        0.0164370845
                  INT        0.0164370845     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000026029
                  INT       -0.0000026029     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000053
                  INT        0.0000000053     RAT   0.9999999966
 IT   5  charge   DNS       -0.0338885091
                  INT       -0.0338885091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002420
                  INT       -0.0000002420     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000082
 IT   6  charge   DNS       -0.0561977309
                  INT       -0.0561977309     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008647
                  INT       -0.0000008647     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000029
                  INT       -0.0000000029     RAT   0.9999999953
 IT   7  charge   DNS       -0.0559627432
                  INT       -0.0559627432     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006331
                  INT       -0.0000006331     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000562
                  INT       -0.0000000562     RAT   1.0000000000
 IT   8  charge   DNS       -0.0452415687
                  INT       -0.0452415687     RAT   1.0000000000
 IT   8  spin     DNS        0.0000038176
                  INT        0.0000038176     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004352
                  INT       -0.0000004352     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000110
 <SCF>:     TOTDOSEF    27.2891371479  TOTDOSEFX   27.2891371479

 <CHRDNS>:  TOTNOS       9.0000000110  DQ           0.0000000110
 <CHRDNS>:  TOTDOS      27.2891371479  TOTDOSX     27.2891371479


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0003  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0008   0.0002   0.00005 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0008   0.0002   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.44867806 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339228005314     
 <SCF>:   QEL    21.894359289570801     
 <SCF>:   QEL    22.985998665350117     
 <SCF>:   QEL    24.062957464692353     
 <SCF>:   QEL    13.017555168009801     
 <SCF>:   QEL    21.942435759171342     
 <SCF>:   QEL    23.032462351377806     
 <SCF>:   QEL    24.112571726067355     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400   0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246  -0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.7209D-07     B =  5.7510D-08
     rms-error for type  2:  V =  2.3273D-07     B =  3.3300D-08
     rms-error for type  3:  V =  1.8470D-07     B =  4.1002D-07
     rms-error for type  4:  V =  1.6206D-07     B =  1.2609D-06
     rms-error for type  5:  V =  4.4257D-07     B =  3.1959D-07
     rms-error for type  6:  V =  3.3111D-07     B =  3.3127D-07
     rms-error for type  7:  V =  3.7932D-07     B =  8.8271D-07
     rms-error for type  8:  V =  4.7130D-07     B =  3.9257D-07
     iter. 243     average:  V =  6.7209D-07     B =  1.2609D-06

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 243 ERR 0.672E-06 0.126E-05 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961221     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633745      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633744       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048057       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048056        23336.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96122056        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122056        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354056        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122055         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354056         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122055         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634950     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634949      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670301      -154130.096    -0.999
   2   2s1/2  1/2  -1   1     -38.12670276       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957980        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957966        25846.530     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466125        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097490        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289482          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097514         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289458         2965.631     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701033     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701032      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231215      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231138       180158.025     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638503       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638483       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.10667739       -53013.516     0.332
   3   2p3/2  1/2  -2   2     -35.58638462        10092.032     0.333
   3   2p1/2  1/2   1   2     -36.10667759        53013.535    -0.332
   3   2p3/2  3/2  -2   1     -35.58638442        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948334       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948134        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202967        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202901        -1199.572    -0.333
   3   3p1/2 -1/2   1   5      -2.07344430        -6321.054     0.333
   3   3p3/2  1/2  -2   2      -2.01202836         1199.507     0.333
   3   3p1/2  1/2   1   2      -2.07344495         6321.119    -0.333
   3   3p3/2  3/2  -2   2      -2.01202771         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253854     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20253853      2312159.036     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810054      -209108.812    -0.998
   4   2s1/2  1/2  -1   2     -48.04809980       209108.816     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271030       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271011       -11728.824    -0.333
   4   2p1/2 -1/2   1   5     -40.73630079       -61882.932     0.332
   4   2p3/2  1/2  -2   2     -40.10270991        11728.806     0.333
   4   2p1/2  1/2   1   2     -40.73630098        61882.950    -0.332
   4   2p3/2  3/2  -2   1     -40.10270972        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777760       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777584        29938.781     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  13      -2.38084460        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084403        -1428.063    -0.333
   4   3p1/2 -1/2   1   5      -2.45754387        -7561.788     0.333
   4   3p3/2  1/2  -2   2      -2.38084346         1428.009     0.333
   4   3p1/2  1/2   1   2      -2.45754444         7561.842    -0.333
   4   3p3/2  3/2  -2   2      -2.38084289         4284.108     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524717      -345275.719    -0.997
   5   1s1/2  1/2  -1   1    -109.41524717       345275.719     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173774       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269821        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269822         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505602         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000011

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000041     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000041      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295524       154128.600     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555857       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555854        -8615.276    -0.333
   6   2p1/2 -1/2   1   6     -31.71854645       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555850         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.953    -0.332
   6   2p3/2  3/2  -2   1     -31.29555847        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335152       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335118        21260.957     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  15      -1.65934248        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934236         -991.852    -0.333
   6   3p1/2 -1/2   1   5      -1.70762486        -5202.745     0.333
   6   3p3/2  1/2  -2   2      -1.65934224          991.840     0.333
   6   3p1/2  1/2   1   2      -1.70762497         5202.757    -0.333
   6   3p3/2  3/2  -2   2      -1.65934213         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756643     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756642      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357114      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357087       180158.106     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755239       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755232       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13784143       -53013.224     0.332
   7   2p3/2  1/2  -2   2     -35.61755225        10091.985     0.333
   7   2p1/2  1/2   1   2     -36.13784150        53013.231    -0.332
   7   2p3/2  3/2  -2   1     -35.61755218        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583774       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583705        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684818        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684796        -1202.141    -0.333
   7   3p1/2 -1/2   1   5      -2.09842381        -6334.285     0.333
   7   3p3/2  1/2  -2   2      -2.03684773         1202.119     0.333
   7   3p1/2  1/2   1   2      -2.09842404         6334.307    -0.333
   7   3p3/2  3/2  -2   2      -2.03684750         3606.389     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150216     -2312162.607    -0.990
   8   1s1/2  1/2  -1   1    -430.22150219      2312162.606     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581335      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581839       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051404       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051536       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411650       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051667        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411522        61883.635    -0.332
   8   2p3/2  3/2  -2   2     -40.12051799        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365969       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367150        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589138        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589521        -1429.287    -0.333
   8   3p1/2 -1/2   1   5      -2.47269426        -7569.247     0.333
   8   3p3/2  1/2  -2   3      -2.39589903         1429.648     0.333
   8   3p1/2  1/2   1   3      -2.47269041         7568.883    -0.333
   8   3p3/2  3/2  -2   3      -2.39590286         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295900
                  INT       -0.0341295900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001562
                  INT       -0.0000001562     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   0.9999999961
 IT   2  charge   DNS       -0.0119175826
                  INT       -0.0119175826     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013499
                  INT       -0.0000013499     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000689
                  INT       -0.0000000689     RAT   1.0000000003
 IT   3  charge   DNS        0.0100771844
                  INT        0.0100771844     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029091
                  INT       -0.0000029091     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000415
                  INT        0.0000000415     RAT   1.0000000002
 IT   4  charge   DNS        0.0164370844
                  INT        0.0164370844     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000026056
                  INT       -0.0000026056     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   1.0000000019
 IT   5  charge   DNS       -0.0338885091
                  INT       -0.0338885091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002421
                  INT       -0.0000002421     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   0.9999999441
 IT   6  charge   DNS       -0.0561977309
                  INT       -0.0561977309     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008639
                  INT       -0.0000008639     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000028
                  INT       -0.0000000028     RAT   0.9999999892
 IT   7  charge   DNS       -0.0559627433
                  INT       -0.0559627433     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006270
                  INT       -0.0000006270     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000565
                  INT       -0.0000000565     RAT   1.0000000003
 IT   8  charge   DNS       -0.0452415688
                  INT       -0.0452415688     RAT   1.0000000000
 IT   8  spin     DNS        0.0000038237
                  INT        0.0000038237     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004353
                  INT       -0.0000004353     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000135
 <SCF>:     TOTDOSEF    27.2891371114  TOTDOSEFX   27.2891371114

 <CHRDNS>:  TOTNOS       9.0000000135  DQ           0.0000000135
 <CHRDNS>:  TOTDOS      27.2891371114  TOTDOSX     27.2891371114


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000001 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70086936


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2587   3.8944   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.1337   0.7211   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.88150038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50840711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0003  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0008   0.0002   0.00005 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  23.7563   6.1126    0.0008   0.0002   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.44867806 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956319 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339228953316     
 <SCF>:   QEL    21.894359290663072     
 <SCF>:   QEL    22.985998665637450     
 <SCF>:   QEL    24.062957465686182     
 <SCF>:   QEL    13.017555167692851     
 <SCF>:   QEL    21.942435758240805     
 <SCF>:   QEL    23.032462351116529     
 <SCF>:   QEL    24.112571724614995     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296  -0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756  -0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257  -0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  6.3300D-07     B =  5.7152D-08
     rms-error for type  2:  V =  2.1700D-07     B =  3.4454D-08
     rms-error for type  3:  V =  1.7943D-07     B =  3.9845D-07
     rms-error for type  4:  V =  1.5140D-07     B =  1.2397D-06
     rms-error for type  5:  V =  4.1747D-07     B =  3.0629D-07
     rms-error for type  6:  V =  3.1515D-07     B =  3.2335D-07
     rms-error for type  7:  V =  3.5603D-07     B =  8.7705D-07
     rms-error for type  8:  V =  4.4763D-07     B =  3.7272D-07
     iter. 244     average:  V =  6.3300D-07     B =  1.2397D-06

     execution time for last iteration        13.561 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 244 ERR 0.633E-06 0.124E-05 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386337     2     2    core     -
          Al     1  13   2  s  1/2      -6.750481     2     4    core     -
          Al     1  13   2  p  1/2      -3.993541
          Al     1  13   2  p  3/2      -3.961220     6    10    core     -

          Ti     2  22   1  s  1/2    -355.616349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126703     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682582
          Ti     2  22   2  p  3/2     -31.259580     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364662     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680975
          Ti     2  22   3  p  3/2      -1.632895     6    18    core     -

          V      3  23   1  s  1/2    -392.027010     2     2    core     -
          V      3  23   2  s  1/2     -42.982312     2     4    core     -
          V      3  23   2  p  1/2     -36.106677
          V      3  23   2  p  3/2     -35.586385     6    10    core     -
          V      3  23   3  s  1/2      -3.929482     2    12    core     -
          V      3  23   3  p  1/2      -2.073445
          V      3  23   3  p  3/2      -2.012029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202538     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736301
          Cr     4  24   2  p  3/2     -40.102710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457544
          Cr     4  24   3  p  3/2      -2.380844     6    18    core     -

          Al     5  13   1  s  1/2    -109.415247     2     2    core     -
          Al     5  13   2  s  1/2      -6.771738     2     4    core     -
          Al     5  13   2  p  1/2      -4.015056
          Al     5  13   2  p  3/2      -3.982698     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650000     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162955     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718546
          Ti     6  22   2  p  3/2     -31.295559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393351     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707625
          Ti     6  22   3  p  3/2      -1.659342     6    18    core     -

          V      7  23   1  s  1/2    -392.057566     2     2    core     -
          V      7  23   2  s  1/2     -43.013571     2     4    core     -
          V      7  23   2  p  1/2     -36.137841
          V      7  23   2  p  3/2     -35.617552     6    10    core     -
          V      7  23   3  s  1/2      -3.955837     2    12    core     -
          V      7  23   3  p  1/2      -2.098424
          V      7  23   3  p  3/2      -2.036848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221502     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065816     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754116
          Cr     8  24   2  p  3/2     -40.120516     6    10    core     -
          Cr     8  24   3  s  1/2      -4.503666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472692
          Cr     8  24   3  p  3/2      -2.395897     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38633749      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633748       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048052       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048052        23336.121     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122050        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122050        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354050        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122050         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354050         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122049         3543.645     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000006

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61634934     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634933      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670303      -154130.095    -0.999
   2   2s1/2  1/2  -1   1     -38.12670279       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957980        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258178        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957967        25846.529     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466128        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097491        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289484          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097515         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289461         2965.631     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02701012     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701011      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231218      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231136       180158.025     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638504       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638482       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.10667736       -53013.515     0.332
   3   2p3/2  1/2  -2   2     -35.58638460        10092.031     0.333
   3   2p1/2  1/2   1   2     -36.10667758        53013.536    -0.332
   3   2p3/2  3/2  -2   1     -35.58638438        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948343       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948127        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202975        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202905        -1199.574    -0.333
   3   3p1/2 -1/2   1   5      -2.07344428        -6321.052     0.333
   3   3p3/2  1/2  -2   2      -2.01202834         1199.505     0.333
   3   3p1/2  1/2   1   2      -2.07344499         6321.122    -0.333
   3   3p3/2  3/2  -2   2      -2.01202764         3598.618     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20253819     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20253817      2312159.035     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810077      -209108.811    -0.998
   4   2s1/2  1/2  -1   2     -48.04809963       209108.817     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271046       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271016       -11728.829    -0.333
   4   2p1/2 -1/2   1   5     -40.73630074       -61882.927     0.332
   4   2p3/2  1/2  -2   2     -40.10270986        11728.801     0.333
   4   2p1/2  1/2   1   2     -40.73630103        61882.954    -0.332
   4   2p3/2  3/2  -2   1     -40.10270956        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777806       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777538        29938.780     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  13      -2.38084505        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084418        -1428.077    -0.333
   4   3p1/2 -1/2   1   5      -2.45754372        -7561.774     0.333
   4   3p3/2  1/2  -2   2      -2.38084331         1427.995     0.333
   4   3p1/2  1/2   1   2      -2.45754459         7561.856    -0.333
   4   3p3/2  3/2  -2   2      -2.38084244         4284.107     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41524738      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524738       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173773       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269820        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269821         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505601         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65000022     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000021      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295537      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295531       154128.600     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555856       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555854        -8615.275    -0.333
   6   2p1/2 -1/2   1   6     -31.71854646       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555852         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.952    -0.332
   6   2p3/2  3/2  -2   1     -31.29555851        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335145       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335128        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934240        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934234         -991.849    -0.333
   6   3p1/2 -1/2   1   5      -1.70762490        -5202.748     0.333
   6   3p3/2  1/2  -2   6      -1.65934228          991.843     0.333
   6   3p1/2  1/2   1   2      -1.70762496         5202.754    -0.333
   6   3p3/2  3/2  -2   2      -1.65934223         2975.537     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05756623     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756622      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357105      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357100       180158.105     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755230       -30275.964    -0.998
   7   2p3/2 -1/2  -2   3     -35.61755229       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13784145       -53013.227     0.332
   7   2p3/2  1/2  -2   2     -35.61755228        10091.987     0.333
   7   2p1/2  1/2   1   2     -36.13784147        53013.228    -0.332
   7   2p3/2  3/2  -2   1     -35.61755226        30275.964     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95583748       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583734        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684792        -3606.390    -1.000
   7   3p3/2 -1/2  -2   3      -2.03684787        -1202.132    -0.333
   7   3p1/2 -1/2   1   5      -2.09842391        -6334.294     0.333
   7   3p3/2  1/2  -2   7      -2.03684783         1202.128     0.333
   7   3p1/2  1/2   1   2      -2.09842395         6334.298    -0.333
   7   3p3/2  3/2  -2   2      -2.03684778         3606.390     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22150212     -2312162.606    -0.990
   8   1s1/2  1/2  -1   1    -430.22150214      2312162.605     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581360      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581859       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051427       -35186.873    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051558       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411671       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051688        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411543        61883.636    -0.332
   8   2p3/2  3/2  -2   2     -40.12051818        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365972       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367142        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589142        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589521        -1429.289    -0.333
   8   3p1/2 -1/2   1   5      -2.47269422        -7569.245     0.333
   8   3p3/2  1/2  -2   3      -2.39589900         1429.646     0.333
   8   3p1/2  1/2   1   3      -2.47269042         7568.885    -0.333
   8   3p3/2  3/2  -2   3      -2.39590279         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0341295937
                  INT       -0.0341295937     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001515
                  INT       -0.0000001515     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000051
                  INT        0.0000000051     RAT   1.0000000063
 IT   2  charge   DNS       -0.0119175655
                  INT       -0.0119175655     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000013696
                  INT       -0.0000013696     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000673
                  INT       -0.0000000673     RAT   1.0000000000
 IT   3  charge   DNS        0.0100771816
                  INT        0.0100771816     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000030409
                  INT       -0.0000030409     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000463
                  INT        0.0000000463     RAT   0.9999999999
 IT   4  charge   DNS        0.0164370688
                  INT        0.0164370688     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000026757
                  INT       -0.0000026757     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999655
 IT   5  charge   DNS       -0.0338885111
                  INT       -0.0338885111     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002439
                  INT       -0.0000002439     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000001
                  INT        0.0000000001     RAT   1.0000001015
 IT   6  charge   DNS       -0.0561977405
                  INT       -0.0561977405     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008433
                  INT       -0.0000008433     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000002
                  INT       -0.0000000002     RAT   0.9999999001
 IT   7  charge   DNS       -0.0559627583
                  INT       -0.0559627583     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004734
                  INT       -0.0000004734     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000655
                  INT       -0.0000000655     RAT   1.0000000003
 IT   8  charge   DNS       -0.0452415858
                  INT       -0.0452415858     RAT   1.0000000000
 IT   8  spin     DNS        0.0000039817
                  INT        0.0000039817     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000004399
                  INT       -0.0000004399     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003252
 <SCF>:     TOTDOSEF    27.2891333130  TOTDOSEFX   27.2891333130

 <CHRDNS>:  TOTNOS       9.0000003252  DQ           0.0000003252
 <CHRDNS>:  TOTDOS      27.2891333130  TOTDOSX     27.2891333130


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000033 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70086935


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0989   1.0526    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3712   1.5323    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3433   0.3159    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3603   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.1738   2.9603    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28607628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3165   0.6544   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   17.4546   2.6102   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3589   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2586   3.8944   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.23388636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1243   0.6069    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.1337   0.7211    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9345   3.5947   -0.0002  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3474   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5400   4.9860   -0.0002  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.88150033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1235   0.6413    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0648   0.7643    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.5869   4.5968    0.0001  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.3357   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  16.1110   6.0630    0.0001  -0.0000  -0.00000  0.00000    -0.00 v+c    0.00
 E_band         3.50840704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2433   1.0376    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.3040   1.5378    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.7611   0.3788   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.2957   0.0634   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.6040   3.0176    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.25933436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1959   0.5497    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6821   0.7343    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   10.6678   2.5892    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3234   0.0693    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  12.8692   3.9424    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.15475338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2001   0.5901    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6104   0.7912    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   15.8811   3.5849    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3104   0.0663    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  18.0020   5.0325    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.79585610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2067   0.6183    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.6030   0.8217    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.6487   4.6092    0.0008   0.0002   0.00005 -0.00000    -0.00 cor   -0.02
  f    0.2980   0.0633    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.7563   6.1126    0.0008   0.0002   0.00005 -0.00000     0.01 v+c   -0.01
 E_band         3.44867798 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2891   9.0000             0.0000           -0.00000
 E_band         4.87956309 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960339251655913     
 <SCF>:   QEL    21.894359310323551     
 <SCF>:   QEL    22.985998681132511     
 <SCF>:   QEL    24.062957464000974     
 <SCF>:   QEL    13.017555158985681     
 <SCF>:   QEL    21.942435741439493     
 <SCF>:   QEL    23.032462345115530     
 <SCF>:   QEL    24.112571703233971     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96034  -0.03966  -0.00000    1  -0.00961   0.00673
       2   721  22  21.89436  -0.10564  -0.00000    1  -0.00961   0.00673
       3   721  23  22.98600  -0.01400  -0.00000    1  -0.00961   0.00673
       4   721  24  24.06296   0.06296   0.00000    1  -0.00961   0.00673
       5   721  13  13.01756   0.01756   0.00000    2   0.00961  -0.00673
       6   721  22  21.94244  -0.05756  -0.00000    2   0.00961  -0.00673
       7   721  23  23.03246   0.03246   0.00000    2   0.00961  -0.00673
       8   721  24  24.11257   0.11257   0.00000    2   0.00961  -0.00673

     total energy       -3090.30455509

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751043
 *******************************************************************************

     rms-error for type  1:  V =  3.3915D-07     B =  1.3438D-07
     rms-error for type  2:  V =  1.6890D-07     B =  1.8289D-07
     rms-error for type  3:  V =  8.7146D-08     B =  1.4832D-07
     rms-error for type  4:  V =  1.6114D-07     B =  7.1567D-07
     rms-error for type  5:  V =  2.1065D-07     B =  6.3037D-08
     rms-error for type  6:  V =  1.1127D-07     B =  1.3233D-07
     rms-error for type  7:  V =  1.6270D-07     B =  7.4245D-07
     rms-error for type  8:  V =  1.6993D-07     B =  1.3306D-07
     iter. 245     average:  V =  3.3915D-07     B =  7.4245D-07

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 245 ERR 0.339E-06 0.742E-06 EF  0.70087 -0.00000 D  27.289 M   0.0000  -0.0000
     ETOT      -3090.30455509    SCF - cycle converged !!!!!!!!! 
 *******************************************************************************


 *******************************************************************************
 *******************************************************************************

          MPI process number  0  out of 144 processes
          calculation for task = SCF       
          finished in subroutine <SCF>
          SCF - cycle converged
          run time info  CPU       3428.510 sec
                         WALL      3448.398 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

